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 3a3i_1_B DATA FIRST_RESID 27 DATA SEQUENCE MINVSDLTQK LPEGSNAGVI AKNINQNQII ADYNGSTFML PASTQKVFTA DATA SEQUENCE VAAKLALGDQ FQFETALLSN GKIQNGNLDG NLIVSFTGDP DLTRGQLYSL DATA SEQUENCE LAELKKQGIK KINGDLVLDT SVFSSHDRGL GWIWNDLTMc FNSPPAAANI DATA SEQUENCE DNNcFYAELD ANKNPGEIVK INVPAQFPIQ VFGQVYVADS NEAPYcQLDV DATA SEQUENCE VVHDNNRYQV KGcLARQYKP FGLSFAVQNT DAYAAAIIQR QLRKLGIEFN DATA SEQUENCE GKVLLPQKPQ QGQLLAKHLS KPLPDLLKKM MKKSDNQIAD SLFRAVAFNY DATA SEQUENCE YKRPASFQLG TLAVKSILQK QGIRFGNSIL ADGSGLSRHN LVAPKTMLSV DATA SEQUENCE LEYIAKNEDK LHLMETFPIA GVDGTISGRG GLISPPLVKN VIAKTGSLKG DATA SEQUENCE VYNLAGFMTN ARGEKVAFVQ FINGYSTGDL ESKTKRAPLV QFERNLYNEL DATA SEQUENCE YKY 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 27 M HA 0.000 nan 4.480 nan 0.000 0.227 27 M C 0.000 176.212 176.300 -0.147 0.000 1.140 27 M CA 0.000 55.226 55.300 -0.124 0.000 0.988 27 M CB 0.000 32.543 32.600 -0.095 0.000 1.302 28 I N 2.118 122.469 120.570 -0.365 0.000 2.815 28 I HA -0.070 4.043 4.170 -0.095 0.000 0.291 28 I C 0.848 176.890 176.117 -0.124 0.000 1.209 28 I CA 0.281 61.449 61.300 -0.220 0.000 1.431 28 I CB 0.137 37.953 38.000 -0.306 0.000 1.351 28 I HN 0.483 nan 8.210 nan 0.000 0.585 29 N N 5.919 124.569 118.700 -0.083 0.000 2.605 29 N HA 0.059 4.743 4.740 -0.095 0.000 0.258 29 N C 0.693 176.121 175.510 -0.137 0.000 1.156 29 N CA 0.023 53.029 53.050 -0.072 0.000 1.008 29 N CB 0.872 39.335 38.487 -0.040 0.000 1.354 29 N HN 0.425 nan 8.380 nan 0.000 0.509 30 V N 2.051 121.854 119.914 -0.185 0.000 2.453 30 V HA -0.163 3.900 4.120 -0.095 0.000 0.247 30 V C 2.376 178.181 176.094 -0.482 0.000 1.048 30 V CA 1.286 63.389 62.300 -0.328 0.000 1.049 30 V CB -0.616 31.002 31.823 -0.341 0.000 0.672 30 V HN 0.591 nan 8.190 nan 0.000 0.457 31 S N 0.180 115.603 115.700 -0.461 0.000 2.369 31 S HA -0.311 4.102 4.470 -0.095 0.000 0.225 31 S C 1.833 176.353 174.600 -0.133 0.000 1.043 31 S CA 2.261 60.298 58.200 -0.272 0.000 1.074 31 S CB -0.525 62.696 63.200 0.036 0.000 0.962 31 S HN 0.660 nan 8.310 nan 0.000 0.433 32 D N 1.014 121.363 120.400 -0.084 0.000 2.133 32 D HA -0.097 4.486 4.640 -0.095 0.000 0.195 32 D C 1.991 178.265 176.300 -0.043 0.000 0.997 32 D CA 1.059 55.029 54.000 -0.050 0.000 0.840 32 D CB -0.486 40.289 40.800 -0.041 0.000 0.947 32 D HN 0.404 nan 8.370 nan 0.000 0.452 33 L N 0.740 121.924 121.223 -0.066 0.000 2.046 33 L HA -0.161 4.122 4.340 -0.095 0.000 0.208 33 L C 2.627 179.611 176.870 0.189 0.000 1.077 33 L CA 1.623 56.468 54.840 0.007 0.000 0.747 33 L CB -0.859 41.127 42.059 -0.121 0.000 0.896 33 L HN 0.159 nan 8.230 nan 0.000 0.432 34 T N -4.038 110.576 114.554 0.100 0.000 3.051 34 T HA -0.151 4.142 4.350 -0.095 0.000 0.269 34 T C 1.755 176.450 174.700 -0.009 0.000 1.127 34 T CA 0.444 62.549 62.100 0.009 0.000 1.107 34 T CB -0.165 68.640 68.868 -0.105 0.000 0.898 34 T HN 0.205 nan 8.240 nan 0.000 0.517 35 Q N 1.992 121.796 119.800 0.007 0.000 2.217 35 Q HA -0.132 4.151 4.340 -0.095 0.000 0.209 35 Q C 2.211 178.212 176.000 0.002 0.000 0.988 35 Q CA 1.616 57.420 55.803 0.001 0.000 0.878 35 Q CB -0.375 28.364 28.738 0.002 0.000 0.909 35 Q HN 0.836 nan 8.270 nan 0.000 0.424 36 K N -0.428 119.994 120.400 0.036 0.000 2.404 36 K HA 0.104 4.368 4.320 -0.095 0.000 0.194 36 K C 0.643 177.242 176.600 -0.001 0.000 1.023 36 K CA -0.037 56.269 56.287 0.032 0.000 1.094 36 K CB 0.160 32.702 32.500 0.070 0.000 0.841 36 K HN 0.141 nan 8.250 nan 0.000 0.523 37 L N 2.221 123.410 121.223 -0.056 0.000 2.456 37 L HA 0.287 4.571 4.340 -0.095 0.000 0.257 37 L C -2.099 174.669 176.870 -0.170 0.000 1.162 37 L CA -2.373 52.388 54.840 -0.133 0.000 0.808 37 L CB 0.550 42.467 42.059 -0.236 0.000 1.136 37 L HN -0.078 nan 8.230 nan 0.000 0.466 38 P HA 0.011 nan 4.420 nan 0.000 0.269 38 P C -0.704 176.475 177.300 -0.202 0.000 1.209 38 P CA -0.291 62.622 63.100 -0.311 0.000 0.776 38 P CB 0.414 31.770 31.700 -0.573 0.000 0.876 39 E N 1.128 121.243 120.200 -0.142 0.000 2.442 39 E HA 0.103 4.396 4.350 -0.095 0.000 0.262 39 E C 1.166 177.714 176.600 -0.088 0.000 1.004 39 E CA 1.199 57.544 56.400 -0.091 0.000 0.928 39 E CB -0.253 29.406 29.700 -0.068 0.000 0.937 39 E HN 0.763 nan 8.360 nan 0.000 0.446 40 G N 2.882 111.650 108.800 -0.053 0.000 2.241 40 G HA2 -0.328 3.575 3.960 -0.095 0.000 0.244 40 G HA3 -0.328 3.575 3.960 -0.095 0.000 0.244 40 G C 0.293 175.179 174.900 -0.022 0.000 0.998 40 G CA 0.416 45.496 45.100 -0.034 0.000 0.621 40 G HN 0.780 nan 8.290 nan 0.000 0.519 41 S N -0.184 115.491 115.700 -0.041 0.000 2.624 41 S HA 0.640 5.053 4.470 -0.095 0.000 0.263 41 S C -0.201 174.415 174.600 0.027 0.000 1.287 41 S CA 0.159 58.359 58.200 -0.000 0.000 0.990 41 S CB 1.996 65.189 63.200 -0.012 0.000 0.950 41 S HN 0.715 nan 8.310 nan 0.000 0.561 42 N N -0.667 118.070 118.700 0.062 0.000 2.249 42 N HA 0.632 5.315 4.740 -0.095 0.000 0.296 42 N C -1.415 174.166 175.510 0.118 0.000 1.051 42 N CA -0.363 52.738 53.050 0.085 0.000 0.815 42 N CB 1.991 40.525 38.487 0.078 0.000 1.487 42 N HN 0.980 nan 8.380 nan 0.000 0.475 43 A N 1.279 124.205 122.820 0.177 0.000 2.337 43 A HA 0.830 5.093 4.320 -0.095 0.000 0.329 43 A C -0.068 177.701 177.584 0.307 0.000 1.146 43 A CA -0.522 51.644 52.037 0.215 0.000 0.800 43 A CB 1.013 20.090 19.000 0.129 0.000 1.220 43 A HN 0.624 nan 8.150 nan 0.000 0.472 44 G N 0.240 109.208 108.800 0.280 0.000 2.557 44 G HA2 0.563 4.467 3.960 -0.095 0.000 0.310 44 G HA3 0.563 4.467 3.960 -0.095 0.000 0.310 44 G C -1.387 173.622 174.900 0.181 0.000 1.328 44 G CA -0.346 44.891 45.100 0.228 0.000 0.945 44 G HN 0.886 nan 8.290 nan 0.000 0.494 45 V N 4.033 124.067 119.914 0.201 0.000 2.569 45 V HA 0.571 4.635 4.120 -0.095 0.000 0.301 45 V C -0.555 175.582 176.094 0.072 0.000 1.044 45 V CA -0.688 61.688 62.300 0.127 0.000 0.874 45 V CB 1.674 33.585 31.823 0.147 0.000 1.002 45 V HN 0.773 nan 8.190 nan 0.000 0.424 46 I N 3.518 124.096 120.570 0.014 0.000 2.686 46 I HA 0.911 5.025 4.170 -0.095 0.000 0.295 46 I C -0.701 175.429 176.117 0.022 0.000 1.114 46 I CA -0.526 60.777 61.300 0.005 0.000 1.038 46 I CB 2.165 40.156 38.000 -0.014 0.000 1.238 46 I HN 0.753 nan 8.210 nan 0.000 0.420 47 A N 6.914 129.741 122.820 0.012 0.000 2.455 47 A HA 0.651 4.914 4.320 -0.095 0.000 0.300 47 A C -1.575 176.020 177.584 0.019 0.000 1.040 47 A CA -0.678 51.388 52.037 0.047 0.000 0.697 47 A CB 1.848 20.873 19.000 0.042 0.000 1.265 47 A HN 0.635 nan 8.150 nan 0.000 0.407 48 K N 1.947 122.373 120.400 0.044 0.000 2.397 48 K HA 0.282 4.545 4.320 -0.095 0.000 0.253 48 K C -1.143 175.495 176.600 0.063 0.000 0.932 48 K CA -0.665 55.645 56.287 0.039 0.000 0.795 48 K CB 1.270 33.791 32.500 0.036 0.000 1.159 48 K HN 0.754 nan 8.250 nan 0.000 0.424 49 N N 5.833 124.569 118.700 0.060 0.000 2.402 49 N HA 0.068 4.752 4.740 -0.095 0.000 0.252 49 N C 0.926 176.470 175.510 0.057 0.000 1.118 49 N CA 0.075 53.167 53.050 0.069 0.000 0.945 49 N CB 0.437 38.969 38.487 0.074 0.000 1.147 49 N HN 0.678 nan 8.380 nan 0.000 0.495 50 I N 2.929 123.536 120.570 0.062 0.000 2.226 50 I HA -0.277 3.837 4.170 -0.095 0.000 0.245 50 I C 1.966 178.100 176.117 0.029 0.000 1.100 50 I CA 0.760 62.089 61.300 0.049 0.000 1.374 50 I CB -0.156 37.876 38.000 0.054 0.000 1.057 50 I HN 0.578 nan 8.210 nan 0.000 0.413 51 N N 0.558 119.273 118.700 0.025 0.000 2.104 51 N HA -0.196 4.487 4.740 -0.095 0.000 0.190 51 N C 1.521 177.040 175.510 0.015 0.000 1.024 51 N CA 1.121 54.178 53.050 0.013 0.000 0.853 51 N CB -0.102 38.390 38.487 0.008 0.000 1.008 51 N HN 0.431 nan 8.380 nan 0.000 0.424 52 Q N 0.799 120.613 119.800 0.023 0.000 2.403 52 Q HA 0.024 4.308 4.340 -0.095 0.000 0.203 52 Q C -0.101 175.915 176.000 0.026 0.000 0.932 52 Q CA -0.113 55.704 55.803 0.023 0.000 0.945 52 Q CB -0.360 28.397 28.738 0.032 0.000 1.045 52 Q HN 0.256 nan 8.270 nan 0.000 0.511 53 N N 1.646 120.363 118.700 0.027 0.000 2.707 53 N HA -0.231 4.452 4.740 -0.095 0.000 0.253 53 N C -1.006 174.523 175.510 0.031 0.000 0.998 53 N CA 0.630 53.697 53.050 0.028 0.000 0.751 53 N CB -0.626 37.874 38.487 0.021 0.000 0.920 53 N HN 0.205 nan 8.380 nan 0.000 0.539 54 Q N 0.298 120.122 119.800 0.039 0.000 2.337 54 Q HA 0.518 4.802 4.340 -0.095 0.000 0.270 54 Q C -0.595 175.427 176.000 0.037 0.000 1.043 54 Q CA -0.781 55.047 55.803 0.043 0.000 0.794 54 Q CB 0.886 29.661 28.738 0.062 0.000 1.281 54 Q HN 0.253 nan 8.270 nan 0.000 0.446 55 I N 6.381 126.964 120.570 0.023 0.000 2.517 55 I HA 0.032 4.145 4.170 -0.095 0.000 0.285 55 I C 0.978 177.081 176.117 -0.024 0.000 1.106 55 I CA 0.530 61.831 61.300 0.002 0.000 1.402 55 I CB 0.241 38.241 38.000 0.000 0.000 1.399 55 I HN 0.838 nan 8.210 nan 0.000 0.535 56 I N 2.926 123.448 120.570 -0.081 0.000 4.154 56 I HA 0.589 4.702 4.170 -0.095 0.000 0.334 56 I C 0.423 176.334 176.117 -0.344 0.000 1.371 56 I CA -0.151 60.998 61.300 -0.252 0.000 1.110 56 I CB 0.632 38.443 38.000 -0.316 0.000 1.085 56 I HN 0.451 nan 8.210 nan 0.000 0.398 57 A N 0.959 123.674 122.820 -0.175 0.000 2.513 57 A HA 0.694 4.958 4.320 -0.095 0.000 0.296 57 A C -1.934 175.627 177.584 -0.039 0.000 1.052 57 A CA -0.300 51.657 52.037 -0.133 0.000 0.714 57 A CB 1.434 20.340 19.000 -0.157 0.000 1.279 57 A HN 0.176 nan 8.150 nan 0.000 0.397 58 D N 0.862 121.270 120.400 0.012 0.000 2.365 58 D HA 0.416 4.999 4.640 -0.095 0.000 0.235 58 D C -2.095 174.279 176.300 0.123 0.000 1.368 58 D CA 0.224 54.250 54.000 0.044 0.000 1.001 58 D CB 0.748 41.557 40.800 0.014 0.000 1.364 58 D HN 0.464 nan 8.370 nan 0.000 0.577 59 Y N 3.881 124.171 120.300 -0.016 0.000 2.315 59 Y HA 0.285 4.778 4.550 -0.095 0.000 0.324 59 Y C -0.032 175.876 175.900 0.013 0.000 1.062 59 Y CA -0.757 57.343 58.100 0.001 0.000 1.159 59 Y CB 0.784 39.251 38.460 0.011 0.000 1.145 59 Y HN 0.257 nan 8.280 nan 0.000 0.442 60 N N 2.923 121.420 118.700 -0.337 0.000 2.710 60 N HA -0.208 4.475 4.740 -0.095 0.000 0.249 60 N C 1.120 176.595 175.510 -0.058 0.000 1.059 60 N CA 1.202 54.126 53.050 -0.211 0.000 0.720 60 N CB -0.921 37.426 38.487 -0.233 0.000 0.983 60 N HN 1.023 nan 8.380 nan 0.000 0.544 61 G N -1.006 107.771 108.800 -0.037 0.000 2.471 61 G HA2 -0.123 3.780 3.960 -0.095 0.000 0.219 61 G HA3 -0.123 3.780 3.960 -0.095 0.000 0.219 61 G C 1.184 176.079 174.900 -0.008 0.000 1.125 61 G CA 0.981 46.076 45.100 -0.008 0.000 0.775 61 G HN 0.411 nan 8.290 nan 0.000 0.548 62 S N 0.028 115.702 115.700 -0.043 0.000 2.540 62 S HA 0.146 4.559 4.470 -0.095 0.000 0.218 62 S C 0.644 175.167 174.600 -0.128 0.000 0.977 62 S CA -0.241 57.914 58.200 -0.075 0.000 0.918 62 S CB 0.559 63.699 63.200 -0.100 0.000 0.806 62 S HN 0.232 nan 8.310 nan 0.000 0.496 63 T N 3.657 118.178 114.554 -0.056 0.000 2.814 63 T HA 0.306 4.599 4.350 -0.095 0.000 0.297 63 T C -0.136 174.632 174.700 0.113 0.000 0.956 63 T CA -0.214 61.862 62.100 -0.040 0.000 1.123 63 T CB -0.057 68.820 68.868 0.015 0.000 0.902 63 T HN 0.050 nan 8.240 nan 0.000 0.528 64 F N 3.729 123.740 119.950 0.101 0.000 2.578 64 F HA 0.290 4.760 4.527 -0.094 0.000 0.376 64 F C 0.769 176.634 175.800 0.109 0.000 1.085 64 F CA -0.292 57.778 58.000 0.118 0.000 1.260 64 F CB -0.368 38.682 39.000 0.084 0.000 1.095 64 F HN 0.385 nan 8.300 nan 0.000 0.573 65 M N 2.828 122.616 119.600 0.313 0.000 2.779 65 M HA 0.422 4.845 4.480 -0.095 0.000 0.277 65 M C -1.173 175.080 176.300 -0.080 0.000 1.284 65 M CA -0.973 54.402 55.300 0.125 0.000 0.801 65 M CB 2.182 34.887 32.600 0.176 0.000 1.712 65 M HN 0.150 nan 8.290 nan 0.000 0.453 66 L N 3.133 124.259 121.223 -0.162 0.000 2.315 66 L HA 0.243 4.527 4.340 -0.095 0.000 0.283 66 L C -1.557 175.006 176.870 -0.511 0.000 1.089 66 L CA -1.249 53.448 54.840 -0.239 0.000 0.833 66 L CB 0.499 42.458 42.059 -0.167 0.000 1.170 66 L HN 0.401 nan 8.230 nan 0.000 0.442 67 P HA -0.003 nan 4.420 nan 0.000 0.235 67 P C 0.819 177.897 177.300 -0.371 0.000 1.177 67 P CA 0.801 63.440 63.100 -0.769 0.000 0.785 67 P CB 0.575 32.046 31.700 -0.382 0.000 0.885 68 A N 0.761 123.416 122.820 -0.274 0.000 5.684 68 A HA -0.272 3.991 4.320 -0.095 0.000 0.306 68 A C 1.768 179.248 177.584 -0.174 0.000 1.885 68 A CA 1.846 53.749 52.037 -0.223 0.000 0.721 68 A CB -2.351 16.501 19.000 -0.247 0.000 1.295 68 A HN 0.204 nan 8.150 nan 0.000 0.386 69 S N 0.307 115.909 115.700 -0.164 0.000 2.603 69 S HA 0.050 4.463 4.470 -0.095 0.000 0.229 69 S C 1.854 176.391 174.600 -0.105 0.000 0.972 69 S CA 1.621 59.741 58.200 -0.132 0.000 0.935 69 S CB -0.740 62.378 63.200 -0.136 0.000 0.769 69 S HN 1.501 nan 8.310 nan 0.000 0.536 70 T N 0.028 114.534 114.554 -0.079 0.000 2.929 70 T HA -0.182 4.111 4.350 -0.095 0.000 0.271 70 T C 1.638 176.250 174.700 -0.147 0.000 1.085 70 T CA 1.257 63.323 62.100 -0.056 0.000 1.125 70 T CB -0.407 68.522 68.868 0.102 0.000 0.874 70 T HN 0.354 nan 8.240 nan 0.000 0.494 71 Q N 1.518 121.247 119.800 -0.118 0.000 2.248 71 Q HA -0.121 4.162 4.340 -0.095 0.000 0.208 71 Q C 2.076 178.025 176.000 -0.085 0.000 0.984 71 Q CA 1.538 57.296 55.803 -0.076 0.000 0.875 71 Q CB -0.419 28.337 28.738 0.029 0.000 0.910 71 Q HN 0.620 nan 8.270 nan 0.000 0.433 72 K N -0.894 119.449 120.400 -0.093 0.000 2.360 72 K HA -0.080 4.183 4.320 -0.095 0.000 0.201 72 K C 1.783 178.343 176.600 -0.066 0.000 1.046 72 K CA 0.979 57.235 56.287 -0.052 0.000 0.945 72 K CB 0.101 32.558 32.500 -0.072 0.000 0.750 72 K HN 0.094 nan 8.250 nan 0.000 0.464 73 V N 0.899 120.711 119.914 -0.170 0.000 2.332 73 V HA -0.253 3.810 4.120 -0.095 0.000 0.248 73 V C 1.872 177.965 176.094 -0.002 0.000 1.055 73 V CA 1.734 63.948 62.300 -0.143 0.000 1.038 73 V CB -0.562 31.134 31.823 -0.212 0.000 0.651 73 V HN 0.158 nan 8.190 nan 0.000 0.450 74 F N 0.883 120.905 119.950 0.120 0.000 2.134 74 F HA -0.147 4.324 4.527 -0.094 0.000 0.299 74 F C 2.623 178.491 175.800 0.113 0.000 1.097 74 F CA 1.763 59.849 58.000 0.144 0.000 1.264 74 F CB -1.736 37.368 39.000 0.173 0.000 1.001 74 F HN 0.101 nan 8.300 nan 0.000 0.479 75 T N -0.010 114.720 114.554 0.292 0.000 2.777 75 T HA -0.120 4.174 4.350 -0.095 0.000 0.266 75 T C 2.335 177.118 174.700 0.138 0.000 1.040 75 T CA 1.223 63.458 62.100 0.225 0.000 1.141 75 T CB -0.708 68.283 68.868 0.205 0.000 0.868 75 T HN 0.264 nan 8.240 nan 0.000 0.444 76 A N 1.220 124.103 122.820 0.106 0.000 1.883 76 A HA -0.102 4.161 4.320 -0.095 0.000 0.217 76 A C 2.595 180.240 177.584 0.101 0.000 1.186 76 A CA 1.687 53.771 52.037 0.079 0.000 0.624 76 A CB -1.156 17.866 19.000 0.036 0.000 0.822 76 A HN 0.354 nan 8.150 nan 0.000 0.444 77 V N -0.232 119.768 119.914 0.143 0.000 2.295 77 V HA -0.240 3.824 4.120 -0.095 0.000 0.246 77 V C 3.068 179.216 176.094 0.089 0.000 1.049 77 V CA 1.986 64.381 62.300 0.157 0.000 1.024 77 V CB -1.325 30.621 31.823 0.206 0.000 0.648 77 V HN 0.636 nan 8.190 nan 0.000 0.447 78 A N -0.021 122.837 122.820 0.063 0.000 1.908 78 A HA -0.140 4.123 4.320 -0.095 0.000 0.218 78 A C 2.407 179.952 177.584 -0.066 0.000 1.181 78 A CA 2.233 54.251 52.037 -0.032 0.000 0.627 78 A CB -0.762 18.208 19.000 -0.050 0.000 0.818 78 A HN 0.579 nan 8.150 nan 0.000 0.445 79 A N -0.504 122.297 122.820 -0.032 0.000 1.898 79 A HA -0.104 4.159 4.320 -0.095 0.000 0.216 79 A C 2.115 179.665 177.584 -0.057 0.000 1.181 79 A CA 1.639 53.625 52.037 -0.086 0.000 0.620 79 A CB -0.374 18.590 19.000 -0.060 0.000 0.819 79 A HN 0.349 nan 8.150 nan 0.000 0.442 80 K N -0.138 120.269 120.400 0.011 0.000 2.044 80 K HA -0.142 4.122 4.320 -0.095 0.000 0.210 80 K C 1.908 178.526 176.600 0.030 0.000 1.049 80 K CA 1.577 57.890 56.287 0.043 0.000 0.927 80 K CB -0.682 31.869 32.500 0.085 0.000 0.713 80 K HN 0.565 nan 8.250 nan 0.000 0.443 81 L N -0.304 120.932 121.223 0.023 0.000 2.109 81 L HA -0.085 4.198 4.340 -0.095 0.000 0.207 81 L C 2.385 179.244 176.870 -0.019 0.000 1.086 81 L CA 1.108 55.958 54.840 0.016 0.000 0.760 81 L CB -0.303 41.761 42.059 0.009 0.000 0.910 81 L HN 0.103 nan 8.230 nan 0.000 0.437 82 A N -1.007 121.769 122.820 -0.074 0.000 2.115 82 A HA 0.191 4.454 4.320 -0.095 0.000 0.211 82 A C 2.020 179.565 177.584 -0.066 0.000 1.169 82 A CA 0.304 52.297 52.037 -0.073 0.000 0.787 82 A CB 0.056 18.954 19.000 -0.170 0.000 0.858 82 A HN 0.300 nan 8.150 nan 0.000 0.474 83 L N -1.577 119.578 121.223 -0.113 0.000 2.362 83 L HA 0.405 4.688 4.340 -0.095 0.000 0.204 83 L C 1.274 178.153 176.870 0.015 0.000 1.060 83 L CA 0.533 55.291 54.840 -0.137 0.000 0.827 83 L CB -0.448 41.305 42.059 -0.511 0.000 1.027 83 L HN 0.520 nan 8.230 nan 0.000 0.474 84 G N 0.567 109.380 108.800 0.021 0.000 2.758 84 G HA2 -0.218 3.685 3.960 -0.095 0.000 0.686 84 G HA3 -0.218 3.685 3.960 -0.095 0.000 0.686 84 G C -0.375 174.592 174.900 0.111 0.000 1.389 84 G CA -0.206 44.936 45.100 0.071 0.000 0.845 84 G HN 0.130 nan 8.290 nan 0.000 0.572 85 D N 0.309 120.771 120.400 0.104 0.000 2.312 85 D HA 0.010 4.593 4.640 -0.095 0.000 0.211 85 D C 2.393 178.758 176.300 0.108 0.000 0.964 85 D CA 1.191 55.257 54.000 0.110 0.000 0.877 85 D CB 0.171 41.029 40.800 0.097 0.000 0.924 85 D HN 0.455 nan 8.370 nan 0.000 0.515 86 Q N -0.586 119.275 119.800 0.102 0.000 2.403 86 Q HA 0.119 4.402 4.340 -0.095 0.000 0.203 86 Q C 0.107 176.153 176.000 0.077 0.000 0.932 86 Q CA -0.304 55.542 55.803 0.073 0.000 0.945 86 Q CB -0.107 28.659 28.738 0.047 0.000 1.045 86 Q HN 0.233 nan 8.270 nan 0.000 0.511 87 F N 1.768 121.705 119.950 -0.022 0.000 2.578 87 F HA 0.053 4.522 4.527 -0.096 0.000 0.376 87 F C -0.037 175.721 175.800 -0.071 0.000 1.085 87 F CA 0.441 58.403 58.000 -0.063 0.000 1.260 87 F CB 0.365 39.309 39.000 -0.093 0.000 1.095 87 F HN -0.065 nan 8.300 nan 0.000 0.573 88 Q N 5.041 124.189 119.800 -1.086 0.000 2.359 88 Q HA 0.345 4.628 4.340 -0.095 0.000 0.274 88 Q C -1.420 173.884 176.000 -1.160 0.000 1.074 88 Q CA -0.965 54.334 55.803 -0.841 0.000 0.810 88 Q CB 2.306 30.827 28.738 -0.360 0.000 1.342 88 Q HN 0.588 nan 8.270 nan 0.000 0.427 89 F N 1.459 121.073 119.950 -0.561 0.000 2.456 89 F HA 0.159 4.632 4.527 -0.091 0.000 0.358 89 F C 0.626 176.312 175.800 -0.189 0.000 1.095 89 F CA 0.090 57.922 58.000 -0.279 0.000 1.216 89 F CB 0.726 39.721 39.000 -0.008 0.000 1.125 89 F HN 0.303 nan 8.300 nan 0.000 0.549 90 E N 1.539 121.757 120.200 0.029 0.000 2.175 90 E HA 0.375 4.668 4.350 -0.095 0.000 0.278 90 E C -0.857 175.767 176.600 0.040 0.000 0.969 90 E CA -0.692 55.709 56.400 0.000 0.000 0.796 90 E CB 1.561 31.233 29.700 -0.048 0.000 1.104 90 E HN 0.449 nan 8.360 nan 0.000 0.395 91 T N 1.777 116.355 114.554 0.039 0.000 2.786 91 T HA 0.599 4.892 4.350 -0.095 0.000 0.283 91 T C -0.761 173.880 174.700 -0.098 0.000 0.992 91 T CA -0.608 61.455 62.100 -0.062 0.000 0.954 91 T CB 1.282 70.127 68.868 -0.038 0.000 0.934 91 T HN 0.512 nan 8.240 nan 0.000 0.440 92 A N 3.464 126.186 122.820 -0.163 0.000 2.413 92 A HA 0.900 5.164 4.320 -0.095 0.000 0.307 92 A C -1.156 176.333 177.584 -0.158 0.000 1.087 92 A CA -0.825 51.139 52.037 -0.122 0.000 0.750 92 A CB 1.174 20.126 19.000 -0.079 0.000 1.296 92 A HN 0.800 nan 8.150 nan 0.000 0.423 93 L N 1.805 122.958 121.223 -0.115 0.000 2.325 93 L HA 0.597 4.880 4.340 -0.095 0.000 0.281 93 L C -1.145 175.681 176.870 -0.072 0.000 1.004 93 L CA -0.401 54.375 54.840 -0.108 0.000 0.823 93 L CB 1.220 43.219 42.059 -0.100 0.000 1.236 93 L HN 0.614 nan 8.230 nan 0.000 0.415 94 L N 2.019 123.205 121.223 -0.061 0.000 2.257 94 L HA 0.758 5.041 4.340 -0.095 0.000 0.257 94 L C -0.203 176.651 176.870 -0.027 0.000 1.033 94 L CA -0.481 54.337 54.840 -0.038 0.000 0.835 94 L CB 2.108 44.149 42.059 -0.029 0.000 1.398 94 L HN 0.534 nan 8.230 nan 0.000 0.429 95 S N -1.041 114.649 115.700 -0.016 0.000 2.548 95 S HA 0.296 4.709 4.470 -0.095 0.000 0.278 95 S C -0.052 174.548 174.600 -0.000 0.000 1.150 95 S CA -0.682 57.514 58.200 -0.006 0.000 0.907 95 S CB 0.904 64.101 63.200 -0.005 0.000 1.108 95 S HN 0.697 nan 8.310 nan 0.000 0.459 96 N N 3.096 121.799 118.700 0.005 0.000 2.188 96 N HA 0.068 4.751 4.740 -0.095 0.000 0.184 96 N C 1.036 176.550 175.510 0.006 0.000 1.018 96 N CA 1.207 54.261 53.050 0.007 0.000 0.858 96 N CB -1.082 37.411 38.487 0.010 0.000 0.989 96 N HN 0.596 nan 8.380 nan 0.000 0.426 97 G N 0.105 108.910 108.800 0.008 0.000 2.543 97 G HA2 0.340 4.243 3.960 -0.095 0.000 0.290 97 G HA3 0.340 4.243 3.960 -0.095 0.000 0.290 97 G C -0.559 174.344 174.900 0.005 0.000 1.310 97 G CA -0.309 44.795 45.100 0.008 0.000 1.025 97 G HN 0.042 nan 8.290 nan 0.000 0.502 98 K N -0.273 120.130 120.400 0.005 0.000 2.159 98 K HA 0.444 4.707 4.320 -0.095 0.000 0.266 98 K C -0.004 176.597 176.600 0.003 0.000 0.975 98 K CA -0.808 55.481 56.287 0.003 0.000 0.865 98 K CB 1.059 33.560 32.500 0.002 0.000 1.087 98 K HN 0.347 nan 8.250 nan 0.000 0.446 99 I N 4.037 124.607 120.570 0.001 0.000 2.519 99 I HA 0.203 4.316 4.170 -0.095 0.000 0.287 99 I C -0.040 176.077 176.117 -0.000 0.000 1.047 99 I CA -0.049 61.251 61.300 0.000 0.000 1.381 99 I CB 0.624 38.622 38.000 -0.003 0.000 1.417 99 I HN 0.498 nan 8.210 nan 0.000 0.540 100 Q N 5.103 124.903 119.800 0.001 0.000 2.795 100 Q HA 0.244 4.527 4.340 -0.095 0.000 0.225 100 Q C -0.679 175.321 176.000 0.001 0.000 0.967 100 Q CA -0.951 54.852 55.803 0.000 0.000 1.105 100 Q CB 0.626 29.364 28.738 0.000 0.000 1.759 100 Q HN 0.650 nan 8.270 nan 0.000 0.514 101 N N 0.538 119.238 118.700 -0.000 0.000 2.850 101 N HA -0.220 4.463 4.740 -0.095 0.000 0.249 101 N C 0.739 176.250 175.510 0.001 0.000 1.060 101 N CA 2.065 55.115 53.050 0.000 0.000 0.825 101 N CB -1.157 37.330 38.487 0.000 0.000 1.132 101 N HN 1.540 nan 8.380 nan 0.000 0.564 102 G N -0.596 108.204 108.800 0.000 0.000 2.179 102 G HA2 -0.322 3.582 3.960 -0.095 0.000 0.260 102 G HA3 -0.322 3.582 3.960 -0.095 0.000 0.260 102 G C -0.133 174.769 174.900 0.003 0.000 0.977 102 G CA 0.436 45.537 45.100 0.000 0.000 0.641 102 G HN 0.587 nan 8.290 nan 0.000 0.533 103 N N -0.256 118.447 118.700 0.005 0.000 2.456 103 N HA 0.547 5.231 4.740 -0.095 0.000 0.288 103 N C -0.531 174.985 175.510 0.010 0.000 1.059 103 N CA -0.698 52.357 53.050 0.009 0.000 0.946 103 N CB 1.785 40.276 38.487 0.008 0.000 1.150 103 N HN 0.176 nan 8.380 nan 0.000 0.479 104 L N 2.336 123.569 121.223 0.016 0.000 2.268 104 L HA 0.181 4.465 4.340 -0.095 0.000 0.289 104 L C -0.244 176.639 176.870 0.022 0.000 1.064 104 L CA -0.139 54.711 54.840 0.017 0.000 0.824 104 L CB 0.274 42.344 42.059 0.018 0.000 1.202 104 L HN 0.465 nan 8.230 nan 0.000 0.433 105 D N 4.913 125.322 120.400 0.015 0.000 2.713 105 D HA 0.469 5.052 4.640 -0.095 0.000 0.229 105 D C 0.235 176.545 176.300 0.017 0.000 1.136 105 D CA 0.732 54.741 54.000 0.014 0.000 1.010 105 D CB 0.236 41.041 40.800 0.008 0.000 1.084 105 D HN 0.803 nan 8.370 nan 0.000 0.495 106 G N 0.936 109.752 108.800 0.026 0.000 2.333 106 G HA2 -0.062 3.842 3.960 -0.095 0.000 0.288 106 G HA3 -0.062 3.842 3.960 -0.095 0.000 0.288 106 G C -0.849 174.080 174.900 0.048 0.000 1.286 106 G CA -0.932 44.186 45.100 0.030 0.000 0.865 106 G HN 0.153 nan 8.290 nan 0.000 0.506 107 N N -0.297 118.431 118.700 0.047 0.000 2.503 107 N HA 0.458 5.141 4.740 -0.095 0.000 0.267 107 N C -0.463 175.073 175.510 0.042 0.000 1.214 107 N CA -0.280 52.808 53.050 0.062 0.000 0.959 107 N CB 1.679 40.198 38.487 0.053 0.000 1.142 107 N HN 0.547 nan 8.380 nan 0.000 0.455 108 L N 2.554 123.802 121.223 0.040 0.000 2.257 108 L HA 0.485 4.768 4.340 -0.095 0.000 0.290 108 L C -0.728 176.126 176.870 -0.026 0.000 1.044 108 L CA -0.220 54.612 54.840 -0.014 0.000 0.810 108 L CB 0.228 42.252 42.059 -0.058 0.000 1.193 108 L HN 0.415 nan 8.230 nan 0.000 0.425 109 I N 5.871 126.423 120.570 -0.030 0.000 2.331 109 I HA 0.346 4.459 4.170 -0.095 0.000 0.292 109 I C -0.592 175.483 176.117 -0.070 0.000 0.998 109 I CA -0.666 60.617 61.300 -0.030 0.000 1.267 109 I CB 1.491 39.481 38.000 -0.017 0.000 1.386 109 I HN 0.256 nan 8.210 nan 0.000 0.476 110 V N 5.126 124.995 119.914 -0.075 0.000 2.357 110 V HA 0.266 4.330 4.120 -0.095 0.000 0.284 110 V C 0.124 176.108 176.094 -0.182 0.000 1.018 110 V CA -0.474 61.717 62.300 -0.181 0.000 0.841 110 V CB 1.511 33.198 31.823 -0.226 0.000 0.991 110 V HN 0.775 nan 8.190 nan 0.000 0.437 111 S N 5.571 121.119 115.700 -0.252 0.000 2.422 111 S HA 0.716 5.129 4.470 -0.095 0.000 0.308 111 S C -1.047 173.414 174.600 -0.232 0.000 1.097 111 S CA -0.313 57.796 58.200 -0.153 0.000 1.099 111 S CB -0.006 63.131 63.200 -0.105 0.000 0.976 111 S HN 0.403 nan 8.310 nan 0.000 0.471 112 F N 2.604 122.516 119.950 -0.062 0.000 2.482 112 F HA 0.398 4.867 4.527 -0.095 0.000 0.331 112 F C 1.384 177.091 175.800 -0.154 0.000 1.115 112 F CA -0.651 57.306 58.000 -0.071 0.000 0.955 112 F CB 2.421 41.387 39.000 -0.056 0.000 1.136 112 F HN 0.652 nan 8.300 nan 0.000 0.452 113 T N -1.662 112.922 114.554 0.050 0.000 3.145 113 T HA 0.444 4.738 4.350 -0.095 0.000 0.281 113 T C 0.991 175.578 174.700 -0.188 0.000 1.003 113 T CA 0.180 62.195 62.100 -0.142 0.000 0.901 113 T CB 0.251 69.109 68.868 -0.016 0.000 1.112 113 T HN 1.107 nan 8.240 nan 0.000 0.535 114 G N 1.422 110.125 108.800 -0.160 0.000 2.168 114 G HA2 -0.193 3.710 3.960 -0.095 0.000 0.197 114 G HA3 -0.193 3.710 3.960 -0.095 0.000 0.197 114 G C -0.233 174.398 174.900 -0.449 0.000 0.997 114 G CA -0.239 44.769 45.100 -0.153 0.000 0.658 114 G HN 0.644 nan 8.290 nan 0.000 0.513 115 D N 1.533 121.660 120.400 -0.455 0.000 2.819 115 D HA 0.084 4.667 4.640 -0.095 0.000 0.236 115 D C -0.429 175.646 176.300 -0.374 0.000 1.181 115 D CA -0.107 53.530 54.000 -0.605 0.000 0.855 115 D CB 1.067 41.850 40.800 -0.029 0.000 1.146 115 D HN 0.302 nan 8.370 nan 0.000 0.540 116 P HA 0.087 nan 4.420 nan 0.000 0.262 116 P C -0.006 177.275 177.300 -0.031 0.000 1.304 116 P CA 0.168 63.180 63.100 -0.146 0.000 0.859 116 P CB 0.533 32.169 31.700 -0.106 0.000 1.310 117 D N -0.560 119.835 120.400 -0.009 0.000 2.650 117 D HA 0.105 4.688 4.640 -0.095 0.000 0.265 117 D C -0.425 175.932 176.300 0.095 0.000 1.339 117 D CA -0.431 53.605 54.000 0.061 0.000 0.816 117 D CB -0.253 40.600 40.800 0.088 0.000 1.091 117 D HN -0.091 nan 8.370 nan 0.000 0.483 118 L N 2.065 123.342 121.223 0.090 0.000 2.315 118 L HA 0.409 4.692 4.340 -0.095 0.000 0.283 118 L C 0.470 177.393 176.870 0.087 0.000 1.089 118 L CA 0.006 54.905 54.840 0.099 0.000 0.833 118 L CB 0.632 42.762 42.059 0.119 0.000 1.170 118 L HN 0.142 nan 8.230 nan 0.000 0.442 119 T N 1.195 115.786 114.554 0.062 0.000 2.847 119 T HA 0.307 4.600 4.350 -0.095 0.000 0.279 119 T C 1.151 175.890 174.700 0.064 0.000 0.984 119 T CA -0.378 61.766 62.100 0.072 0.000 0.988 119 T CB 0.970 69.875 68.868 0.061 0.000 1.040 119 T HN 0.718 nan 8.240 nan 0.000 0.528 120 R N 0.518 121.069 120.500 0.086 0.000 2.075 120 R HA 0.016 4.300 4.340 -0.095 0.000 0.232 120 R C 2.677 179.017 176.300 0.066 0.000 1.126 120 R CA 1.614 57.763 56.100 0.081 0.000 0.963 120 R CB -1.171 29.174 30.300 0.074 0.000 0.858 120 R HN 0.921 nan 8.270 nan 0.000 0.435 121 G N 0.488 109.313 108.800 0.040 0.000 2.513 121 G HA2 -0.346 3.558 3.960 -0.095 0.000 0.219 121 G HA3 -0.346 3.558 3.960 -0.095 0.000 0.219 121 G C 1.202 176.135 174.900 0.055 0.000 1.160 121 G CA 0.989 46.112 45.100 0.039 0.000 0.767 121 G HN 0.429 nan 8.290 nan 0.000 0.571 122 Q N -0.543 119.247 119.800 -0.017 0.000 2.084 122 Q HA -0.066 4.218 4.340 -0.095 0.000 0.202 122 Q C 2.520 178.407 176.000 -0.189 0.000 0.978 122 Q CA 1.213 56.921 55.803 -0.157 0.000 0.844 122 Q CB -0.330 28.191 28.738 -0.362 0.000 0.898 122 Q HN 0.428 nan 8.270 nan 0.000 0.426 123 L N -0.131 121.034 121.223 -0.098 0.000 2.046 123 L HA -0.197 4.087 4.340 -0.095 0.000 0.208 123 L C 2.153 179.013 176.870 -0.017 0.000 1.077 123 L CA 1.737 56.541 54.840 -0.060 0.000 0.747 123 L CB -0.732 41.348 42.059 0.036 0.000 0.896 123 L HN 0.190 nan 8.230 nan 0.000 0.432 124 Y N -0.084 120.176 120.300 -0.066 0.000 2.097 124 Y HA -0.281 4.214 4.550 -0.092 0.000 0.282 124 Y C 2.644 178.514 175.900 -0.050 0.000 1.152 124 Y CA 2.173 60.243 58.100 -0.051 0.000 1.136 124 Y CB -0.456 37.981 38.460 -0.037 0.000 0.975 124 Y HN 0.257 nan 8.280 nan 0.000 0.498 125 S N 0.365 116.114 115.700 0.081 0.000 2.399 125 S HA -0.195 4.219 4.470 -0.095 0.000 0.231 125 S C 1.868 176.426 174.600 -0.071 0.000 1.022 125 S CA 1.325 59.530 58.200 0.008 0.000 0.983 125 S CB -0.700 62.535 63.200 0.058 0.000 0.803 125 S HN 0.484 nan 8.310 nan 0.000 0.480 126 L N 1.692 122.863 121.223 -0.085 0.000 2.017 126 L HA 0.020 4.303 4.340 -0.095 0.000 0.208 126 L C 1.948 178.740 176.870 -0.130 0.000 1.073 126 L CA 1.636 56.423 54.840 -0.089 0.000 0.745 126 L CB -0.535 41.464 42.059 -0.101 0.000 0.894 126 L HN 0.257 nan 8.230 nan 0.000 0.432 127 L N -0.495 120.617 121.223 -0.186 0.000 2.093 127 L HA -0.123 4.160 4.340 -0.095 0.000 0.208 127 L C 2.656 179.380 176.870 -0.243 0.000 1.085 127 L CA 0.983 55.694 54.840 -0.215 0.000 0.755 127 L CB -0.880 41.033 42.059 -0.243 0.000 0.904 127 L HN 0.380 nan 8.230 nan 0.000 0.435 128 A N -0.386 122.238 122.820 -0.327 0.000 2.093 128 A HA -0.227 4.037 4.320 -0.095 0.000 0.222 128 A C 2.127 179.628 177.584 -0.138 0.000 1.162 128 A CA 1.554 53.433 52.037 -0.264 0.000 0.655 128 A CB -0.341 18.516 19.000 -0.239 0.000 0.805 128 A HN 0.358 nan 8.150 nan 0.000 0.461 129 E N -0.231 119.902 120.200 -0.112 0.000 2.274 129 E HA -0.050 4.243 4.350 -0.095 0.000 0.194 129 E C 1.916 178.476 176.600 -0.067 0.000 0.996 129 E CA 0.531 56.889 56.400 -0.070 0.000 0.840 129 E CB -0.279 29.388 29.700 -0.055 0.000 0.772 129 E HN 0.738 nan 8.360 nan 0.000 0.491 130 L N 0.468 121.640 121.223 -0.085 0.000 2.093 130 L HA -0.131 4.152 4.340 -0.095 0.000 0.208 130 L C 2.552 179.388 176.870 -0.056 0.000 1.085 130 L CA 0.974 55.773 54.840 -0.069 0.000 0.755 130 L CB -0.321 41.690 42.059 -0.080 0.000 0.904 130 L HN 0.013 nan 8.230 nan 0.000 0.435 131 K N 0.712 121.071 120.400 -0.068 0.000 1.991 131 K HA -0.199 4.064 4.320 -0.095 0.000 0.212 131 K C 2.121 178.699 176.600 -0.036 0.000 1.049 131 K CA 1.520 57.776 56.287 -0.051 0.000 0.932 131 K CB -0.138 32.324 32.500 -0.062 0.000 0.717 131 K HN 0.220 nan 8.250 nan 0.000 0.441 132 K N 0.785 121.162 120.400 -0.038 0.000 2.173 132 K HA -0.206 4.057 4.320 -0.095 0.000 0.207 132 K C 1.646 178.234 176.600 -0.021 0.000 1.046 132 K CA 1.491 57.763 56.287 -0.025 0.000 0.929 132 K CB -0.075 32.411 32.500 -0.023 0.000 0.720 132 K HN 0.328 nan 8.250 nan 0.000 0.453 133 Q N -0.301 119.485 119.800 -0.024 0.000 2.253 133 Q HA 0.108 4.392 4.340 -0.095 0.000 0.210 133 Q C 0.561 176.551 176.000 -0.016 0.000 0.907 133 Q CA 0.235 56.026 55.803 -0.019 0.000 0.948 133 Q CB 0.611 29.337 28.738 -0.021 0.000 1.033 133 Q HN 0.435 nan 8.270 nan 0.000 0.471 134 G N 1.593 110.383 108.800 -0.016 0.000 2.233 134 G HA2 -0.301 3.603 3.960 -0.095 0.000 0.270 134 G HA3 -0.301 3.603 3.960 -0.095 0.000 0.270 134 G C 0.102 174.995 174.900 -0.011 0.000 1.011 134 G CA 0.060 45.153 45.100 -0.012 0.000 0.762 134 G HN 0.415 nan 8.290 nan 0.000 0.511 135 I N 0.069 120.630 120.570 -0.015 0.000 2.452 135 I HA 0.194 4.307 4.170 -0.095 0.000 0.287 135 I C 1.474 177.586 176.117 -0.008 0.000 1.079 135 I CA -0.060 61.233 61.300 -0.010 0.000 1.387 135 I CB 1.005 38.996 38.000 -0.014 0.000 1.404 135 I HN -0.071 nan 8.210 nan 0.000 0.522 136 K N 5.461 125.861 120.400 0.000 0.000 2.335 136 K HA 0.196 4.460 4.320 -0.095 0.000 0.195 136 K C 0.289 176.898 176.600 0.014 0.000 1.058 136 K CA 0.366 56.656 56.287 0.004 0.000 0.988 136 K CB 0.474 32.976 32.500 0.004 0.000 0.880 136 K HN 0.570 nan 8.250 nan 0.000 0.513 137 K N 0.406 120.818 120.400 0.021 0.000 2.578 137 K HA 0.306 4.570 4.320 -0.095 0.000 0.269 137 K C -1.715 174.915 176.600 0.050 0.000 0.941 137 K CA -0.487 55.823 56.287 0.038 0.000 0.847 137 K CB 1.461 33.978 32.500 0.027 0.000 1.397 137 K HN -0.145 nan 8.250 nan 0.000 0.422 138 I N 3.625 124.251 120.570 0.094 0.000 2.354 138 I HA 0.209 4.322 4.170 -0.095 0.000 0.292 138 I C 0.573 176.752 176.117 0.104 0.000 0.989 138 I CA -0.706 60.666 61.300 0.120 0.000 1.188 138 I CB 1.701 39.836 38.000 0.224 0.000 1.342 138 I HN 0.740 nan 8.210 nan 0.000 0.457 139 N N 2.859 121.597 118.700 0.063 0.000 2.376 139 N HA 0.039 4.722 4.740 -0.095 0.000 0.177 139 N C 0.964 176.484 175.510 0.018 0.000 1.024 139 N CA 0.237 53.301 53.050 0.023 0.000 0.893 139 N CB 0.303 38.797 38.487 0.012 0.000 0.980 139 N HN 0.751 nan 8.380 nan 0.000 0.439 140 G N -0.330 108.513 108.800 0.072 0.000 2.782 140 G HA2 0.189 4.093 3.960 -0.095 0.000 0.201 140 G HA3 0.189 4.093 3.960 -0.095 0.000 0.201 140 G C -0.749 174.240 174.900 0.149 0.000 1.374 140 G CA -0.409 44.734 45.100 0.072 0.000 1.039 140 G HN -0.070 nan 8.290 nan 0.000 0.576 141 D N -0.455 120.045 120.400 0.166 0.000 2.312 141 D HA 0.304 4.887 4.640 -0.095 0.000 0.248 141 D C -0.287 176.216 176.300 0.338 0.000 1.086 141 D CA -0.291 53.871 54.000 0.270 0.000 0.948 141 D CB 2.224 43.111 40.800 0.145 0.000 1.162 141 D HN 0.114 nan 8.370 nan 0.000 0.446 142 L N 1.861 123.311 121.223 0.378 0.000 2.315 142 L HA 0.210 4.493 4.340 -0.095 0.000 0.283 142 L C -1.003 175.906 176.870 0.065 0.000 1.089 142 L CA -0.116 54.748 54.840 0.039 0.000 0.833 142 L CB 0.718 42.633 42.059 -0.240 0.000 1.170 142 L HN 0.034 nan 8.230 nan 0.000 0.442 143 V N 6.790 126.727 119.914 0.037 0.000 2.409 143 V HA 0.393 4.456 4.120 -0.095 0.000 0.291 143 V C 0.021 176.146 176.094 0.051 0.000 1.020 143 V CA -0.688 61.642 62.300 0.050 0.000 0.848 143 V CB 1.536 33.386 31.823 0.045 0.000 0.990 143 V HN 0.564 nan 8.190 nan 0.000 0.430 144 L N 3.942 125.212 121.223 0.080 0.000 2.275 144 L HA 0.524 4.807 4.340 -0.095 0.000 0.288 144 L C -0.282 176.652 176.870 0.107 0.000 1.046 144 L CA -0.295 54.623 54.840 0.129 0.000 0.805 144 L CB 1.386 43.555 42.059 0.183 0.000 1.193 144 L HN 0.572 nan 8.230 nan 0.000 0.426 145 D N 2.542 123.004 120.400 0.103 0.000 2.412 145 D HA 0.168 4.752 4.640 -0.095 0.000 0.224 145 D C 0.565 176.918 176.300 0.089 0.000 1.093 145 D CA -0.187 53.855 54.000 0.068 0.000 0.850 145 D CB 1.349 42.166 40.800 0.029 0.000 1.046 145 D HN 0.627 nan 8.370 nan 0.000 0.507 146 T N -0.648 113.946 114.554 0.068 0.000 3.252 146 T HA 0.051 4.344 4.350 -0.095 0.000 0.286 146 T C 1.391 176.088 174.700 -0.004 0.000 1.013 146 T CA -0.066 62.054 62.100 0.034 0.000 0.914 146 T CB -0.216 68.682 68.868 0.051 0.000 1.131 146 T HN 0.165 nan 8.240 nan 0.000 0.529 147 S N 1.263 116.961 115.700 -0.003 0.000 2.515 147 S HA -0.077 4.336 4.470 -0.095 0.000 0.231 147 S C 1.971 176.568 174.600 -0.004 0.000 0.987 147 S CA 0.633 58.847 58.200 0.023 0.000 0.936 147 S CB -0.886 62.340 63.200 0.043 0.000 0.766 147 S HN 0.661 nan 8.310 nan 0.000 0.528 148 V N -2.810 116.992 119.914 -0.187 0.000 2.809 148 V HA 0.303 4.366 4.120 -0.095 0.000 0.256 148 V C 0.462 176.574 176.094 0.030 0.000 1.080 148 V CA 0.141 62.192 62.300 -0.415 0.000 1.102 148 V CB -1.191 29.988 31.823 -1.074 0.000 0.705 148 V HN 0.317 nan 8.190 nan 0.000 0.475 149 F N 0.797 120.722 119.950 -0.042 0.000 2.425 149 F HA 0.813 5.282 4.527 -0.097 0.000 0.331 149 F C 0.378 176.207 175.800 0.049 0.000 1.085 149 F CA -1.463 56.554 58.000 0.028 0.000 1.028 149 F CB 1.476 40.501 39.000 0.042 0.000 1.177 149 F HN 0.032 nan 8.300 nan 0.000 0.487 150 S N 0.816 116.665 115.700 0.249 0.000 2.595 150 S HA 0.667 5.080 4.470 -0.095 0.000 0.281 150 S C -0.194 174.459 174.600 0.088 0.000 1.117 150 S CA 0.371 58.657 58.200 0.142 0.000 0.873 150 S CB 1.429 64.704 63.200 0.125 0.000 1.108 150 S HN 1.020 nan 8.310 nan 0.000 0.477 151 S N 1.321 117.029 115.700 0.013 0.000 3.368 151 S HA -0.198 4.215 4.470 -0.095 0.000 0.632 151 S C -0.319 174.228 174.600 -0.088 0.000 2.690 151 S CA 0.411 58.549 58.200 -0.103 0.000 3.124 151 S CB -1.864 61.297 63.200 -0.066 0.000 0.317 151 S HN 0.906 nan 8.310 nan 0.000 1.617 152 H N 1.264 120.355 119.070 0.036 0.000 2.660 152 H HA 0.245 4.744 4.556 -0.095 0.000 0.374 152 H C 0.361 175.721 175.328 0.053 0.000 1.291 152 H CA 0.304 56.351 56.048 -0.002 0.000 1.437 152 H CB 0.134 29.828 29.762 -0.112 0.000 1.509 152 H HN 0.569 nan 8.280 nan 0.000 0.614 153 D N 0.982 121.491 120.400 0.183 0.000 2.463 153 D HA 0.126 4.709 4.640 -0.095 0.000 0.224 153 D C 0.202 176.502 176.300 -0.000 0.000 1.174 153 D CA 0.114 54.244 54.000 0.217 0.000 0.829 153 D CB 0.723 41.645 40.800 0.204 0.000 0.993 153 D HN 0.304 nan 8.370 nan 0.000 0.497 154 R N -0.318 119.924 120.500 -0.431 0.000 2.740 154 R HA 0.588 4.871 4.340 -0.095 0.000 0.282 154 R C 0.492 175.559 176.300 -2.056 0.000 0.969 154 R CA -0.845 54.517 56.100 -1.229 0.000 0.918 154 R CB 1.944 31.816 30.300 -0.713 0.000 1.175 154 R HN -0.114 nan 8.270 nan 0.000 0.464 155 G N 1.998 108.825 108.800 -3.289 0.000 2.544 155 G HA2 0.219 4.122 3.960 -0.095 0.000 0.242 155 G HA3 0.219 4.122 3.960 -0.095 0.000 0.242 155 G C 0.109 174.188 174.900 -1.368 0.000 1.247 155 G CA -0.672 43.013 45.100 -2.358 0.000 0.840 155 G HN 0.341 nan 8.290 nan 0.000 0.578 156 L N 1.089 121.912 121.223 -0.665 0.000 2.453 156 L HA 0.332 4.615 4.340 -0.095 0.000 0.272 156 L C 1.576 178.322 176.870 -0.206 0.000 1.182 156 L CA 1.112 55.774 54.840 -0.297 0.000 0.858 156 L CB 0.728 42.765 42.059 -0.036 0.000 1.120 156 L HN 1.008 nan 8.230 nan 0.000 0.474 157 G N 1.391 110.029 108.800 -0.269 0.000 2.175 157 G HA2 -0.211 3.692 3.960 -0.095 0.000 0.244 157 G HA3 -0.211 3.692 3.960 -0.095 0.000 0.244 157 G C -0.289 174.543 174.900 -0.113 0.000 0.982 157 G CA -0.634 44.107 45.100 -0.599 0.000 0.641 157 G HN 0.483 nan 8.290 nan 0.000 0.527 158 W N 0.657 121.801 121.300 -0.260 0.000 2.170 158 W HA 0.669 5.274 4.660 -0.091 0.000 0.336 158 W C 1.020 177.461 176.519 -0.130 0.000 1.283 158 W CA -1.319 55.917 57.345 -0.182 0.000 1.224 158 W CB 0.115 29.475 29.460 -0.166 0.000 1.132 158 W HN 0.091 nan 8.180 nan 0.000 0.571 159 I N 5.019 125.648 120.570 0.098 0.000 2.441 159 I HA -0.045 4.068 4.170 -0.095 0.000 0.287 159 I C 1.553 177.678 176.117 0.014 0.000 1.049 159 I CA -0.495 60.815 61.300 0.017 0.000 1.381 159 I CB 0.820 38.768 38.000 -0.086 0.000 1.409 159 I HN 0.662 nan 8.210 nan 0.000 0.523 160 W N 6.969 128.269 121.300 -0.001 0.000 2.388 160 W HA -0.148 4.457 4.660 -0.091 0.000 0.294 160 W C 1.374 177.888 176.519 -0.009 0.000 1.212 160 W CA 1.123 58.463 57.345 -0.007 0.000 1.271 160 W CB -0.847 28.597 29.460 -0.026 0.000 1.126 160 W HN 0.667 nan 8.180 nan 0.000 0.535 161 N N 0.907 118.815 118.700 -1.319 0.000 2.494 161 N HA -0.143 4.541 4.740 -0.095 0.000 0.182 161 N C 0.549 175.721 175.510 -0.564 0.000 1.076 161 N CA 0.977 53.183 53.050 -1.408 0.000 0.908 161 N CB -0.838 36.654 38.487 -1.658 0.000 0.967 161 N HN 0.086 nan 8.380 nan 0.000 0.449 162 D N 0.804 120.985 120.400 -0.364 0.000 2.348 162 D HA 0.116 4.700 4.640 -0.095 0.000 0.211 162 D C 1.932 178.061 176.300 -0.285 0.000 0.998 162 D CA -0.012 53.827 54.000 -0.268 0.000 0.873 162 D CB 0.157 40.886 40.800 -0.119 0.000 0.925 162 D HN 0.267 nan 8.370 nan 0.000 0.524 163 L N 0.857 121.999 121.223 -0.135 0.000 2.265 163 L HA -0.118 4.165 4.340 -0.095 0.000 0.215 163 L C 2.217 179.055 176.870 -0.053 0.000 1.117 163 L CA 1.310 56.125 54.840 -0.042 0.000 0.782 163 L CB -0.617 41.494 42.059 0.086 0.000 0.914 163 L HN 0.116 nan 8.230 nan 0.000 0.441 164 T N -4.089 110.435 114.554 -0.050 0.000 3.113 164 T HA 0.106 4.400 4.350 -0.095 0.000 0.256 164 T C 0.906 175.542 174.700 -0.107 0.000 1.131 164 T CA -0.065 62.064 62.100 0.048 0.000 1.074 164 T CB 0.020 68.999 68.868 0.184 0.000 0.944 164 T HN -0.079 nan 8.240 nan 0.000 0.516 165 M N 1.170 120.542 119.600 -0.379 0.000 2.235 165 M HA 0.270 4.694 4.480 -0.095 0.000 0.351 165 M C 1.771 177.682 176.300 -0.648 0.000 1.178 165 M CA -0.905 54.013 55.300 -0.638 0.000 1.143 165 M CB 0.657 32.525 32.600 -1.221 0.000 1.530 165 M HN 0.314 nan 8.290 nan 0.000 0.461 166 c N 4.033 122.331 118.600 -0.503 0.000 2.435 166 c HA -0.152 4.361 4.570 -0.095 0.000 0.279 166 c C 2.567 176.513 174.090 -0.240 0.000 1.321 166 c CA 0.622 56.753 56.329 -0.330 0.000 1.752 166 c CB -1.294 41.045 42.510 -0.284 0.000 1.959 166 c HN 0.841 nan 8.230 nan 0.000 0.500 167 F N 1.327 121.185 119.950 -0.153 0.000 2.408 167 F HA 0.129 4.594 4.527 -0.104 0.000 0.300 167 F C 1.495 177.189 175.800 -0.176 0.000 1.090 167 F CA 1.222 59.130 58.000 -0.153 0.000 1.427 167 F CB -1.206 37.692 39.000 -0.170 0.000 1.070 167 F HN 0.179 nan 8.300 nan 0.000 0.549 168 N N 0.719 119.168 118.700 -0.418 0.000 2.328 168 N HA 0.054 4.737 4.740 -0.095 0.000 0.247 168 N C -0.254 175.171 175.510 -0.141 0.000 1.165 168 N CA 0.298 53.171 53.050 -0.295 0.000 0.873 168 N CB -0.034 38.150 38.487 -0.506 0.000 1.125 168 N HN 0.368 nan 8.380 nan 0.000 0.513 169 S N 0.390 116.037 115.700 -0.089 0.000 2.579 169 S HA 0.389 4.802 4.470 -0.095 0.000 0.275 169 S C -2.572 172.091 174.600 0.106 0.000 1.345 169 S CA -0.933 57.263 58.200 -0.008 0.000 1.031 169 S CB 0.911 64.091 63.200 -0.034 0.000 0.892 169 S HN 0.093 nan 8.310 nan 0.000 0.529 170 P HA 0.260 nan 4.420 nan 0.000 0.276 170 P C -2.454 174.978 177.300 0.220 0.000 1.243 170 P CA -1.887 61.349 63.100 0.226 0.000 0.768 170 P CB -0.008 31.794 31.700 0.169 0.000 0.856 171 P HA 0.146 nan 4.420 nan 0.000 0.230 171 P C -0.160 177.318 177.300 0.296 0.000 1.791 171 P CA 0.089 63.347 63.100 0.264 0.000 1.020 171 P CB -0.282 31.595 31.700 0.295 0.000 1.977 172 A N 1.774 124.753 122.820 0.266 0.000 2.246 172 A HA 0.603 4.866 4.320 -0.095 0.000 0.291 172 A C 1.735 179.517 177.584 0.330 0.000 1.103 172 A CA 0.056 52.279 52.037 0.310 0.000 0.844 172 A CB 0.253 19.349 19.000 0.161 0.000 1.136 172 A HN 0.278 nan 8.150 nan 0.000 0.500 173 A N 0.086 123.060 122.820 0.257 0.000 1.877 173 A HA 0.323 4.587 4.320 -0.095 0.000 0.216 173 A C 1.467 179.002 177.584 -0.081 0.000 1.186 173 A CA 1.717 53.706 52.037 -0.079 0.000 0.620 173 A CB -0.943 17.970 19.000 -0.145 0.000 0.822 173 A HN 1.901 nan 8.150 nan 0.000 0.443 174 A N 0.278 122.962 122.820 -0.227 0.000 2.309 174 A HA 0.530 4.793 4.320 -0.095 0.000 0.290 174 A C -0.171 177.270 177.584 -0.238 0.000 1.206 174 A CA -0.361 51.311 52.037 -0.608 0.000 0.850 174 A CB -0.083 18.349 19.000 -0.947 0.000 1.118 174 A HN 0.378 nan 8.150 nan 0.000 0.523 175 N N 2.699 121.333 118.700 -0.109 0.000 2.549 175 N HA 0.428 5.112 4.740 -0.095 0.000 0.290 175 N C -1.834 173.727 175.510 0.086 0.000 1.122 175 N CA -0.267 52.792 53.050 0.016 0.000 0.885 175 N CB 0.848 39.354 38.487 0.030 0.000 1.455 175 N HN 0.488 nan 8.380 nan 0.000 0.521 176 I N 1.830 122.486 120.570 0.143 0.000 2.466 176 I HA 0.247 4.360 4.170 -0.095 0.000 0.289 176 I C -0.295 175.957 176.117 0.225 0.000 1.026 176 I CA -0.592 60.830 61.300 0.204 0.000 1.078 176 I CB 1.585 39.742 38.000 0.263 0.000 1.249 176 I HN 0.369 nan 8.210 nan 0.000 0.429 177 D N 5.772 126.281 120.400 0.183 0.000 2.704 177 D HA -0.227 4.356 4.640 -0.095 0.000 0.232 177 D C 0.234 176.619 176.300 0.142 0.000 1.183 177 D CA 0.884 54.990 54.000 0.178 0.000 0.647 177 D CB -0.918 40.035 40.800 0.254 0.000 1.013 177 D HN 0.778 nan 8.370 nan 0.000 0.415 178 N N -0.659 118.101 118.700 0.100 0.000 2.828 178 N HA -0.286 4.397 4.740 -0.095 0.000 0.248 178 N C -0.087 175.447 175.510 0.039 0.000 1.044 178 N CA 1.192 54.279 53.050 0.061 0.000 0.851 178 N CB -1.838 36.676 38.487 0.046 0.000 1.136 178 N HN 0.747 nan 8.380 nan 0.000 0.572 179 N N -1.357 117.374 118.700 0.052 0.000 2.721 179 N HA -0.224 4.460 4.740 -0.095 0.000 0.249 179 N C -0.897 174.571 175.510 -0.071 0.000 1.072 179 N CA 1.097 54.131 53.050 -0.027 0.000 0.710 179 N CB -1.096 37.381 38.487 -0.016 0.000 0.993 179 N HN 0.488 nan 8.380 nan 0.000 0.547 180 c N 0.232 118.810 118.600 -0.038 0.000 2.614 180 c HA 0.868 5.381 4.570 -0.095 0.000 0.320 180 c C 0.027 174.055 174.090 -0.102 0.000 1.200 180 c CA -0.809 55.449 56.329 -0.119 0.000 1.700 180 c CB 0.741 43.190 42.510 -0.102 0.000 2.275 180 c HN 0.394 nan 8.230 nan 0.000 0.492 181 F N 0.255 119.993 119.950 -0.354 0.000 2.692 181 F HA 0.878 5.350 4.527 -0.091 0.000 0.320 181 F C -1.001 174.546 175.800 -0.423 0.000 1.123 181 F CA -1.318 56.176 58.000 -0.842 0.000 0.961 181 F CB 0.919 39.087 39.000 -1.386 0.000 1.383 181 F HN 0.684 nan 8.300 nan 0.000 0.483 182 Y N -0.156 119.918 120.300 -0.377 0.000 2.605 182 Y HA 0.952 5.513 4.550 0.019 0.000 0.343 182 Y C -1.186 174.862 175.900 0.246 0.000 1.036 182 Y CA -1.778 56.266 58.100 -0.093 0.000 1.065 182 Y CB 1.341 39.776 38.460 -0.042 0.000 1.288 182 Y HN 0.970 nan 8.280 nan 0.000 0.481 183 A N 1.318 124.312 122.820 0.290 0.000 2.356 183 A HA 0.642 4.905 4.320 -0.095 0.000 0.323 183 A C -1.223 176.502 177.584 0.235 0.000 1.119 183 A CA -1.088 51.082 52.037 0.222 0.000 0.790 183 A CB 1.066 20.230 19.000 0.273 0.000 1.273 183 A HN 0.819 nan 8.150 nan 0.000 0.452 184 E N 0.719 121.003 120.200 0.140 0.000 2.174 184 E HA 0.484 4.777 4.350 -0.095 0.000 0.282 184 E C -1.434 175.116 176.600 -0.083 0.000 0.992 184 E CA -0.315 56.125 56.400 0.066 0.000 0.803 184 E CB 1.294 31.052 29.700 0.097 0.000 1.090 184 E HN 0.393 nan 8.360 nan 0.000 0.396 185 L N 2.550 123.585 121.223 -0.313 0.000 2.346 185 L HA 0.378 4.661 4.340 -0.095 0.000 0.274 185 L C -0.587 176.042 176.870 -0.402 0.000 1.007 185 L CA -0.547 54.033 54.840 -0.433 0.000 0.818 185 L CB 1.642 43.239 42.059 -0.770 0.000 1.284 185 L HN 0.441 nan 8.230 nan 0.000 0.424 186 D N 1.710 122.004 120.400 -0.176 0.000 2.469 186 D HA 0.584 5.167 4.640 -0.095 0.000 0.251 186 D C -0.435 175.881 176.300 0.027 0.000 1.173 186 D CA -0.337 53.635 54.000 -0.048 0.000 0.882 186 D CB 1.925 42.725 40.800 0.000 0.000 1.129 186 D HN 0.556 nan 8.370 nan 0.000 0.549 187 A N 3.939 126.831 122.820 0.119 0.000 2.594 187 A HA 0.141 4.404 4.320 -0.095 0.000 0.287 187 A C 0.675 178.346 177.584 0.145 0.000 1.227 187 A CA -0.525 51.605 52.037 0.155 0.000 0.952 187 A CB -0.295 18.865 19.000 0.267 0.000 1.161 187 A HN 0.377 nan 8.150 nan 0.000 0.524 188 N N 1.979 120.767 118.700 0.147 0.000 2.895 188 N HA 0.162 4.845 4.740 -0.095 0.000 0.277 188 N C -0.607 174.985 175.510 0.137 0.000 1.185 188 N CA 0.535 53.687 53.050 0.170 0.000 1.106 188 N CB -0.430 38.167 38.487 0.183 0.000 1.422 188 N HN 0.434 nan 8.380 nan 0.000 0.521 189 K N 1.057 121.530 120.400 0.122 0.000 2.555 189 K HA 0.261 4.524 4.320 -0.095 0.000 0.279 189 K C -0.814 175.844 176.600 0.097 0.000 0.986 189 K CA -0.869 55.479 56.287 0.102 0.000 0.880 189 K CB 1.314 33.869 32.500 0.091 0.000 1.474 189 K HN 0.254 nan 8.250 nan 0.000 0.433 190 N N 1.693 120.444 118.700 0.084 0.000 2.508 190 N HA 0.132 4.815 4.740 -0.095 0.000 0.264 190 N C -2.603 172.957 175.510 0.084 0.000 1.216 190 N CA -1.204 51.892 53.050 0.077 0.000 0.943 190 N CB 0.155 38.678 38.487 0.061 0.000 1.113 190 N HN 0.140 nan 8.380 nan 0.000 0.447 191 P HA -0.135 nan 4.420 nan 0.000 0.261 191 P C 0.887 178.240 177.300 0.089 0.000 1.158 191 P CA 1.352 64.511 63.100 0.098 0.000 0.758 191 P CB 0.239 31.982 31.700 0.070 0.000 0.763 192 G N 2.238 111.117 108.800 0.131 0.000 2.284 192 G HA2 -0.223 3.680 3.960 -0.095 0.000 0.230 192 G HA3 -0.223 3.680 3.960 -0.095 0.000 0.230 192 G C 0.184 175.131 174.900 0.077 0.000 1.021 192 G CA -0.242 44.886 45.100 0.046 0.000 0.619 192 G HN 0.539 nan 8.290 nan 0.000 0.510 193 E N 0.500 120.762 120.200 0.104 0.000 2.371 193 E HA 0.480 4.773 4.350 -0.095 0.000 0.257 193 E C 0.271 176.953 176.600 0.137 0.000 1.134 193 E CA -0.688 55.769 56.400 0.095 0.000 0.919 193 E CB 0.784 30.530 29.700 0.077 0.000 1.025 193 E HN 0.167 nan 8.360 nan 0.000 0.438 194 I N 2.191 122.827 120.570 0.110 0.000 2.395 194 I HA 0.077 4.191 4.170 -0.095 0.000 0.289 194 I C 0.145 176.317 176.117 0.091 0.000 1.023 194 I CA -0.377 60.994 61.300 0.117 0.000 1.350 194 I CB 0.789 38.843 38.000 0.091 0.000 1.409 194 I HN 0.226 nan 8.210 nan 0.000 0.507 195 V N 6.692 126.657 119.914 0.087 0.000 2.715 195 V HA 0.088 4.151 4.120 -0.095 0.000 0.299 195 V C 0.736 176.855 176.094 0.042 0.000 1.054 195 V CA -0.541 61.796 62.300 0.062 0.000 1.077 195 V CB 0.669 32.525 31.823 0.055 0.000 0.972 195 V HN 0.631 nan 8.190 nan 0.000 0.484 196 K N 4.781 125.196 120.400 0.025 0.000 2.227 196 K HA 0.525 4.788 4.320 -0.095 0.000 0.280 196 K C -1.067 175.529 176.600 -0.008 0.000 1.041 196 K CA -0.394 55.902 56.287 0.015 0.000 0.905 196 K CB 0.610 33.120 32.500 0.016 0.000 1.068 196 K HN 0.593 nan 8.250 nan 0.000 0.470 197 I N 4.428 125.002 120.570 0.006 0.000 2.411 197 I HA 0.230 4.343 4.170 -0.095 0.000 0.284 197 I C -0.616 175.512 176.117 0.018 0.000 1.012 197 I CA -0.901 60.402 61.300 0.004 0.000 1.119 197 I CB 1.554 39.565 38.000 0.018 0.000 1.261 197 I HN 0.473 nan 8.210 nan 0.000 0.448 198 N N 5.284 123.995 118.700 0.020 0.000 2.361 198 N HA 0.435 5.118 4.740 -0.095 0.000 0.302 198 N C -0.741 174.791 175.510 0.037 0.000 1.074 198 N CA -0.516 52.550 53.050 0.026 0.000 0.850 198 N CB 3.046 41.547 38.487 0.022 0.000 1.228 198 N HN 0.148 nan 8.380 nan 0.000 0.491 199 V N 3.352 123.286 119.914 0.033 0.000 2.406 199 V HA 0.259 4.322 4.120 -0.095 0.000 0.272 199 V C -1.828 174.283 176.094 0.029 0.000 1.043 199 V CA -1.420 60.908 62.300 0.046 0.000 0.915 199 V CB 0.836 32.672 31.823 0.022 0.000 0.988 199 V HN 0.518 nan 8.190 nan 0.000 0.466 200 P HA 0.040 nan 4.420 nan 0.000 0.266 200 P C 0.755 177.976 177.300 -0.132 0.000 1.193 200 P CA 0.129 63.180 63.100 -0.081 0.000 0.770 200 P CB 0.672 32.247 31.700 -0.209 0.000 0.836 201 A N 3.118 125.854 122.820 -0.139 0.000 2.070 201 A HA -0.212 4.051 4.320 -0.095 0.000 0.220 201 A C 1.877 179.333 177.584 -0.213 0.000 1.159 201 A CA 1.349 53.306 52.037 -0.133 0.000 0.656 201 A CB -0.897 18.044 19.000 -0.097 0.000 0.800 201 A HN 0.698 nan 8.150 nan 0.000 0.453 202 Q N -1.031 118.533 119.800 -0.393 0.000 2.364 202 Q HA -0.057 4.226 4.340 -0.095 0.000 0.207 202 Q C -0.622 175.115 176.000 -0.437 0.000 0.970 202 Q CA 0.585 56.099 55.803 -0.480 0.000 0.888 202 Q CB -0.458 27.917 28.738 -0.606 0.000 0.951 202 Q HN 0.482 nan 8.270 nan 0.000 0.469 203 F N 3.542 123.445 119.950 -0.078 0.000 2.404 203 F HA 0.353 4.813 4.527 -0.113 0.000 0.354 203 F C -1.906 173.823 175.800 -0.119 0.000 1.122 203 F CA -3.342 54.611 58.000 -0.078 0.000 1.080 203 F CB 1.241 40.168 39.000 -0.120 0.000 1.131 203 F HN -0.069 nan 8.300 nan 0.000 0.471 204 P HA 0.154 nan 4.420 nan 0.000 0.226 204 P C -0.543 176.774 177.300 0.029 0.000 1.783 204 P CA 0.413 63.516 63.100 0.004 0.000 0.980 204 P CB -0.033 31.635 31.700 -0.054 0.000 1.967 205 I N 1.052 121.592 120.570 -0.050 0.000 2.785 205 I HA 0.368 4.482 4.170 -0.095 0.000 0.302 205 I C 0.264 176.342 176.117 -0.065 0.000 1.069 205 I CA -1.054 60.163 61.300 -0.138 0.000 1.045 205 I CB 2.392 39.996 38.000 -0.660 0.000 1.236 205 I HN 0.073 nan 8.210 nan 0.000 0.429 206 Q N 3.250 123.074 119.800 0.040 0.000 2.316 206 Q HA 0.571 4.854 4.340 -0.095 0.000 0.264 206 Q C -0.956 175.151 176.000 0.178 0.000 0.987 206 Q CA -0.701 55.160 55.803 0.097 0.000 0.852 206 Q CB 3.025 31.833 28.738 0.116 0.000 1.287 206 Q HN 0.327 nan 8.270 nan 0.000 0.448 207 V N 4.814 124.797 119.914 0.114 0.000 2.417 207 V HA 0.566 4.629 4.120 -0.095 0.000 0.291 207 V C -0.474 175.717 176.094 0.161 0.000 1.024 207 V CA -0.605 61.749 62.300 0.090 0.000 0.861 207 V CB 0.571 32.376 31.823 -0.031 0.000 0.985 207 V HN 0.690 nan 8.190 nan 0.000 0.436 208 F N 2.351 122.296 119.950 -0.008 0.000 2.640 208 F HA 1.036 5.506 4.527 -0.094 0.000 0.324 208 F C 0.293 176.086 175.800 -0.010 0.000 1.077 208 F CA -0.228 57.759 58.000 -0.022 0.000 0.965 208 F CB 1.633 40.601 39.000 -0.053 0.000 1.351 208 F HN 1.023 nan 8.300 nan 0.000 0.487 209 G N 1.228 110.092 108.800 0.107 0.000 2.660 209 G HA2 0.156 4.059 3.960 -0.095 0.000 0.247 209 G HA3 0.156 4.059 3.960 -0.095 0.000 0.247 209 G C -1.831 173.086 174.900 0.028 0.000 1.328 209 G CA -0.668 44.430 45.100 -0.003 0.000 0.884 209 G HN 0.998 nan 8.290 nan 0.000 0.531 210 Q N -1.231 118.590 119.800 0.035 0.000 2.289 210 Q HA 0.561 4.844 4.340 -0.095 0.000 0.270 210 Q C -0.946 175.103 176.000 0.083 0.000 1.038 210 Q CA -0.868 54.975 55.803 0.068 0.000 0.812 210 Q CB 2.999 31.793 28.738 0.094 0.000 1.300 210 Q HN 0.611 nan 8.270 nan 0.000 0.427 211 V N 3.197 123.152 119.914 0.067 0.000 2.435 211 V HA 0.409 4.472 4.120 -0.095 0.000 0.290 211 V C -0.826 175.316 176.094 0.079 0.000 1.030 211 V CA -0.695 61.623 62.300 0.031 0.000 0.881 211 V CB 0.498 32.321 31.823 0.001 0.000 0.983 211 V HN 0.658 nan 8.190 nan 0.000 0.445 212 Y N 3.103 123.428 120.300 0.043 0.000 2.457 212 Y HA 0.810 5.305 4.550 -0.092 0.000 0.333 212 Y C -0.232 175.696 175.900 0.047 0.000 1.119 212 Y CA -1.555 56.569 58.100 0.041 0.000 1.143 212 Y CB 0.916 39.396 38.460 0.033 0.000 1.230 212 Y HN 0.288 nan 8.280 nan 0.000 0.469 213 V N 3.372 123.390 119.914 0.174 0.000 2.572 213 V HA 0.430 4.494 4.120 -0.095 0.000 0.291 213 V C 0.524 176.731 176.094 0.189 0.000 1.039 213 V CA 0.102 62.468 62.300 0.109 0.000 1.055 213 V CB 0.065 31.955 31.823 0.112 0.000 0.969 213 V HN 1.001 nan 8.190 nan 0.000 0.482 214 A N 4.147 127.012 122.820 0.074 0.000 2.312 214 A HA 0.655 4.919 4.320 -0.095 0.000 0.326 214 A C -0.095 177.541 177.584 0.086 0.000 1.172 214 A CA -0.828 51.288 52.037 0.132 0.000 0.821 214 A CB 0.598 19.630 19.000 0.053 0.000 1.166 214 A HN 0.993 nan 8.150 nan 0.000 0.493 215 D N 1.105 121.556 120.400 0.084 0.000 2.368 215 D HA 0.156 4.739 4.640 -0.095 0.000 0.240 215 D C 1.351 177.669 176.300 0.030 0.000 1.169 215 D CA 0.286 54.314 54.000 0.047 0.000 0.906 215 D CB 0.509 41.332 40.800 0.037 0.000 1.187 215 D HN 0.474 nan 8.370 nan 0.000 0.435 216 S N 1.287 116.999 115.700 0.020 0.000 2.423 216 S HA -0.359 4.054 4.470 -0.095 0.000 0.238 216 S C 1.217 175.830 174.600 0.022 0.000 1.028 216 S CA 1.468 59.678 58.200 0.016 0.000 1.000 216 S CB -1.006 62.201 63.200 0.012 0.000 0.797 216 S HN 0.604 nan 8.310 nan 0.000 0.487 217 N N 1.929 120.634 118.700 0.009 0.000 1.997 217 N HA -0.174 4.509 4.740 -0.095 0.000 0.198 217 N C 1.909 177.393 175.510 -0.043 0.000 1.070 217 N CA 1.768 54.808 53.050 -0.016 0.000 0.864 217 N CB -0.415 38.047 38.487 -0.042 0.000 1.066 217 N HN 0.685 nan 8.380 nan 0.000 0.425 218 E N 0.673 120.830 120.200 -0.071 0.000 2.265 218 E HA -0.147 4.147 4.350 -0.095 0.000 0.196 218 E C 1.793 178.424 176.600 0.051 0.000 0.996 218 E CA 0.690 57.025 56.400 -0.109 0.000 0.832 218 E CB -0.069 29.605 29.700 -0.044 0.000 0.756 218 E HN 0.421 nan 8.360 nan 0.000 0.491 219 A N 1.948 124.805 122.820 0.061 0.000 1.948 219 A HA -0.144 4.119 4.320 -0.095 0.000 0.220 219 A C -0.151 177.494 177.584 0.103 0.000 1.177 219 A CA 1.518 53.593 52.037 0.064 0.000 0.636 219 A CB -1.424 17.593 19.000 0.029 0.000 0.815 219 A HN 0.415 nan 8.150 nan 0.000 0.449 220 P HA -0.108 nan 4.420 nan 0.000 0.221 220 P C 0.820 178.208 177.300 0.146 0.000 1.150 220 P CA 0.943 64.132 63.100 0.148 0.000 0.800 220 P CB -0.300 31.494 31.700 0.156 0.000 0.787 221 Y N -0.682 119.615 120.300 -0.006 0.000 2.571 221 Y HA -0.050 4.442 4.550 -0.095 0.000 0.294 221 Y C 1.666 177.560 175.900 -0.010 0.000 1.141 221 Y CA -0.643 57.456 58.100 -0.001 0.000 1.308 221 Y CB -0.728 37.740 38.460 0.014 0.000 1.002 221 Y HN -0.112 nan 8.280 nan 0.000 0.551 222 c N 2.200 120.877 118.600 0.128 0.000 2.611 222 c HA 0.025 4.539 4.570 -0.095 0.000 0.416 222 c C 0.338 174.436 174.090 0.012 0.000 1.366 222 c CA -0.045 56.308 56.329 0.040 0.000 1.761 222 c CB -0.633 41.866 42.510 -0.019 0.000 2.619 222 c HN 0.382 nan 8.230 nan 0.000 0.606 223 Q N 1.735 121.538 119.800 0.004 0.000 2.353 223 Q HA 0.527 4.810 4.340 -0.095 0.000 0.268 223 Q C -1.045 174.946 176.000 -0.015 0.000 1.045 223 Q CA -0.850 54.952 55.803 -0.002 0.000 0.811 223 Q CB 2.413 31.161 28.738 0.017 0.000 1.305 223 Q HN 0.571 nan 8.270 nan 0.000 0.447 224 L N 2.831 124.050 121.223 -0.006 0.000 2.257 224 L HA 0.322 4.605 4.340 -0.095 0.000 0.290 224 L C -1.069 175.821 176.870 0.032 0.000 1.044 224 L CA 0.030 54.877 54.840 0.011 0.000 0.810 224 L CB 0.728 42.809 42.059 0.036 0.000 1.193 224 L HN 0.434 nan 8.230 nan 0.000 0.425 225 D N 4.064 124.489 120.400 0.041 0.000 2.177 225 D HA 0.469 5.052 4.640 -0.095 0.000 0.247 225 D C -0.810 175.530 176.300 0.066 0.000 1.063 225 D CA 0.022 54.061 54.000 0.064 0.000 0.867 225 D CB 2.140 42.985 40.800 0.075 0.000 1.168 225 D HN 0.238 nan 8.370 nan 0.000 0.445 226 V N 2.413 122.384 119.914 0.095 0.000 2.483 226 V HA 0.398 4.461 4.120 -0.095 0.000 0.297 226 V C -0.149 176.024 176.094 0.132 0.000 1.027 226 V CA -0.778 61.579 62.300 0.096 0.000 0.855 226 V CB 1.997 33.906 31.823 0.144 0.000 0.995 226 V HN 0.256 nan 8.190 nan 0.000 0.424 227 V N 5.335 125.303 119.914 0.090 0.000 2.540 227 V HA 0.487 4.550 4.120 -0.095 0.000 0.302 227 V C -0.130 176.009 176.094 0.075 0.000 1.035 227 V CA -0.724 61.634 62.300 0.098 0.000 0.873 227 V CB 2.191 34.071 31.823 0.094 0.000 0.992 227 V HN 0.597 nan 8.190 nan 0.000 0.428 228 V N 4.720 124.621 119.914 -0.021 0.000 2.509 228 V HA 0.454 4.518 4.120 -0.095 0.000 0.284 228 V C -0.243 175.773 176.094 -0.131 0.000 1.047 228 V CA -0.267 61.959 62.300 -0.123 0.000 0.952 228 V CB 1.132 32.865 31.823 -0.150 0.000 0.988 228 V HN 0.940 nan 8.190 nan 0.000 0.469 229 H N 0.944 119.947 119.070 -0.112 0.000 2.824 229 H HA 0.498 4.997 4.556 -0.096 0.000 0.345 229 H C -0.490 174.802 175.328 -0.061 0.000 1.252 229 H CA -0.962 55.075 56.048 -0.019 0.000 1.246 229 H CB 0.653 30.486 29.762 0.120 0.000 1.908 229 H HN 0.550 nan 8.280 nan 0.000 0.601 230 D N 0.108 120.563 120.400 0.092 0.000 2.378 230 D HA 0.019 4.602 4.640 -0.095 0.000 0.238 230 D C -0.083 176.232 176.300 0.024 0.000 1.180 230 D CA 0.308 54.325 54.000 0.029 0.000 0.895 230 D CB 0.110 40.926 40.800 0.026 0.000 1.192 230 D HN 0.635 nan 8.370 nan 0.000 0.438 231 N N 0.706 119.417 118.700 0.018 0.000 2.738 231 N HA -0.262 4.421 4.740 -0.095 0.000 0.249 231 N C -1.011 174.524 175.510 0.042 0.000 1.047 231 N CA 0.571 53.641 53.050 0.033 0.000 0.707 231 N CB -1.514 36.989 38.487 0.027 0.000 0.937 231 N HN 0.548 nan 8.380 nan 0.000 0.545 232 N N -0.982 117.726 118.700 0.013 0.000 2.725 232 N HA -0.243 4.441 4.740 -0.095 0.000 0.251 232 N C -1.060 174.516 175.510 0.109 0.000 1.031 232 N CA 0.722 53.808 53.050 0.061 0.000 0.720 232 N CB -0.376 38.226 38.487 0.191 0.000 0.930 232 N HN 0.454 nan 8.380 nan 0.000 0.543 233 R N 1.116 121.616 120.500 -0.000 0.000 2.387 233 R HA 0.388 4.671 4.340 -0.095 0.000 0.314 233 R C -1.111 175.273 176.300 0.139 0.000 0.958 233 R CA -0.469 55.752 56.100 0.200 0.000 0.846 233 R CB 1.009 31.413 30.300 0.174 0.000 1.147 233 R HN 0.168 nan 8.270 nan 0.000 0.447 234 Y N 1.430 121.815 120.300 0.142 0.000 2.328 234 Y HA 0.191 4.689 4.550 -0.086 0.000 0.333 234 Y C 0.255 175.905 175.900 -0.417 0.000 0.958 234 Y CA -0.717 57.343 58.100 -0.067 0.000 1.167 234 Y CB 1.887 40.236 38.460 -0.185 0.000 1.151 234 Y HN 0.368 nan 8.280 nan 0.000 0.470 235 Q N 4.158 123.645 119.800 -0.522 0.000 2.294 235 Q HA 0.499 4.782 4.340 -0.095 0.000 0.257 235 Q C -0.950 174.823 176.000 -0.377 0.000 0.955 235 Q CA -0.780 54.431 55.803 -0.988 0.000 0.936 235 Q CB 1.087 29.264 28.738 -0.937 0.000 1.188 235 Q HN 0.674 nan 8.270 nan 0.000 0.420 236 V N 1.384 121.106 119.914 -0.320 0.000 2.612 236 V HA 0.719 4.782 4.120 -0.095 0.000 0.301 236 V C -0.851 175.195 176.094 -0.080 0.000 1.046 236 V CA -0.643 61.582 62.300 -0.126 0.000 0.946 236 V CB 1.559 33.337 31.823 -0.076 0.000 1.003 236 V HN 0.821 nan 8.190 nan 0.000 0.459 237 K N 2.484 122.873 120.400 -0.019 0.000 2.522 237 K HA 0.898 5.161 4.320 -0.095 0.000 0.275 237 K C 0.081 176.689 176.600 0.013 0.000 1.006 237 K CA -0.399 55.898 56.287 0.017 0.000 0.890 237 K CB 2.060 34.583 32.500 0.039 0.000 1.475 237 K HN 1.583 nan 8.250 nan 0.000 0.441 238 G N -0.138 108.673 108.800 0.019 0.000 2.445 238 G HA2 -0.094 3.809 3.960 -0.095 0.000 0.212 238 G HA3 -0.094 3.809 3.960 -0.095 0.000 0.212 238 G C -0.715 173.974 174.900 -0.352 0.000 1.217 238 G CA -0.529 44.528 45.100 -0.072 0.000 1.002 238 G HN 1.347 nan 8.290 nan 0.000 0.574 239 c N -1.687 116.684 118.600 -0.381 0.000 3.332 239 c HA 0.952 5.465 4.570 -0.095 0.000 0.329 239 c C -0.573 173.370 174.090 -0.245 0.000 1.434 239 c CA -1.013 54.969 56.329 -0.579 0.000 1.314 239 c CB 1.067 43.009 42.510 -0.946 0.000 1.664 239 c HN 1.364 nan 8.230 nan 0.000 0.457 240 L N 0.806 121.917 121.223 -0.187 0.000 2.518 240 L HA 0.703 4.986 4.340 -0.095 0.000 0.257 240 L C 0.198 177.040 176.870 -0.048 0.000 0.980 240 L CA -0.537 54.263 54.840 -0.067 0.000 0.837 240 L CB 2.021 44.087 42.059 0.012 0.000 1.410 240 L HN 1.165 nan 8.230 nan 0.000 0.410 241 A N 1.787 124.582 122.820 -0.042 0.000 2.425 241 A HA 0.384 4.648 4.320 -0.095 0.000 0.249 241 A C 0.133 177.693 177.584 -0.040 0.000 1.084 241 A CA -0.146 51.866 52.037 -0.041 0.000 0.781 241 A CB 0.367 19.328 19.000 -0.065 0.000 1.019 241 A HN 0.819 nan 8.150 nan 0.000 0.490 242 R N 1.428 121.909 120.500 -0.033 0.000 2.619 242 R HA 0.084 4.368 4.340 -0.095 0.000 0.268 242 R C -0.501 175.727 176.300 -0.120 0.000 0.990 242 R CA 0.999 57.078 56.100 -0.033 0.000 1.092 242 R CB 0.127 30.414 30.300 -0.022 0.000 0.935 242 R HN 0.790 nan 8.270 nan 0.000 0.415 243 Q N 2.332 122.097 119.800 -0.058 0.000 2.359 243 Q HA 0.170 4.453 4.340 -0.095 0.000 0.274 243 Q C -0.516 175.504 176.000 0.033 0.000 1.074 243 Q CA -0.879 54.848 55.803 -0.126 0.000 0.810 243 Q CB 1.515 30.210 28.738 -0.071 0.000 1.342 243 Q HN 0.637 nan 8.270 nan 0.000 0.427 244 Y N 0.694 121.035 120.300 0.068 0.000 2.200 244 Y HA -0.051 4.441 4.550 -0.097 0.000 0.290 244 Y C 0.322 176.274 175.900 0.086 0.000 1.137 244 Y CA 0.955 59.094 58.100 0.065 0.000 1.163 244 Y CB 0.207 38.692 38.460 0.041 0.000 0.988 244 Y HN 0.244 nan 8.280 nan 0.000 0.518 245 K N 1.681 122.243 120.400 0.269 0.000 2.182 245 K HA 0.292 4.556 4.320 -0.095 0.000 0.262 245 K C -2.563 174.189 176.600 0.253 0.000 0.957 245 K CA -2.206 54.209 56.287 0.212 0.000 0.842 245 K CB 0.922 33.526 32.500 0.172 0.000 1.099 245 K HN -0.133 nan 8.250 nan 0.000 0.438 246 P HA -0.131 nan 4.420 nan 0.000 0.272 246 P C -0.753 176.688 177.300 0.236 0.000 1.210 246 P CA 0.432 63.598 63.100 0.110 0.000 0.789 246 P CB 0.142 31.874 31.700 0.054 0.000 0.849 247 F N -3.180 116.797 119.950 0.045 0.000 2.741 247 F HA 0.707 5.165 4.527 -0.115 0.000 0.313 247 F C -0.531 175.299 175.800 0.050 0.000 1.153 247 F CA -1.287 56.727 58.000 0.023 0.000 0.931 247 F CB 0.764 39.762 39.000 -0.003 0.000 1.335 247 F HN 0.404 nan 8.300 nan 0.000 0.460 248 G N 1.405 110.285 108.800 0.133 0.000 2.400 248 G HA2 0.660 4.563 3.960 -0.095 0.000 0.333 248 G HA3 0.660 4.563 3.960 -0.095 0.000 0.333 248 G C -1.798 173.179 174.900 0.128 0.000 1.143 248 G CA -0.991 44.173 45.100 0.106 0.000 0.914 248 G HN 0.773 nan 8.290 nan 0.000 0.480 249 L N 1.261 122.514 121.223 0.051 0.000 2.346 249 L HA 0.447 4.730 4.340 -0.095 0.000 0.276 249 L C 0.248 176.830 176.870 -0.480 0.000 1.006 249 L CA -0.669 54.055 54.840 -0.194 0.000 0.817 249 L CB 2.176 44.103 42.059 -0.219 0.000 1.272 249 L HN 0.436 nan 8.230 nan 0.000 0.421 250 S N 1.787 117.087 115.700 -0.666 0.000 2.617 250 S HA 0.759 5.172 4.470 -0.095 0.000 0.283 250 S C -0.900 172.905 174.600 -1.326 0.000 1.189 250 S CA -0.326 57.427 58.200 -0.745 0.000 1.036 250 S CB 1.085 64.026 63.200 -0.431 0.000 1.014 250 S HN 0.255 nan 8.310 nan 0.000 0.522 251 F N 0.096 119.522 119.950 -0.873 0.000 2.626 251 F HA 0.620 5.099 4.527 -0.080 0.000 0.311 251 F C 0.136 175.443 175.800 -0.822 0.000 1.088 251 F CA -1.100 56.360 58.000 -0.900 0.000 0.949 251 F CB 1.207 39.396 39.000 -1.351 0.000 1.322 251 F HN 0.604 nan 8.300 nan 0.000 0.461 252 A N 1.269 123.954 122.820 -0.226 0.000 2.354 252 A HA 0.627 4.890 4.320 -0.095 0.000 0.269 252 A C -0.525 177.133 177.584 0.124 0.000 1.109 252 A CA -0.525 51.449 52.037 -0.105 0.000 0.800 252 A CB 0.362 19.322 19.000 -0.066 0.000 1.045 252 A HN 0.558 nan 8.150 nan 0.000 0.489 253 V N 3.073 123.041 119.914 0.090 0.000 2.740 253 V HA 0.020 4.084 4.120 -0.095 0.000 0.303 253 V C 0.957 177.127 176.094 0.127 0.000 1.054 253 V CA 0.211 62.578 62.300 0.112 0.000 1.106 253 V CB 1.020 32.639 31.823 -0.341 0.000 0.957 253 V HN 1.063 nan 8.190 nan 0.000 0.486 254 Q N 2.242 122.144 119.800 0.170 0.000 2.388 254 Q HA 0.121 4.405 4.340 -0.095 0.000 0.204 254 Q C 0.856 176.891 176.000 0.057 0.000 0.946 254 Q CA 0.384 56.241 55.803 0.089 0.000 0.880 254 Q CB -0.069 28.674 28.738 0.008 0.000 0.997 254 Q HN 0.710 nan 8.270 nan 0.000 0.552 255 N N 1.927 120.661 118.700 0.057 0.000 2.500 255 N HA 0.034 4.717 4.740 -0.095 0.000 0.236 255 N C 0.464 176.023 175.510 0.081 0.000 1.022 255 N CA 0.255 53.342 53.050 0.062 0.000 0.935 255 N CB 1.075 39.598 38.487 0.059 0.000 1.147 255 N HN 0.124 nan 8.380 nan 0.000 0.512 256 T N -0.365 114.225 114.554 0.060 0.000 3.035 256 T HA 0.014 4.307 4.350 -0.095 0.000 0.259 256 T C 0.916 175.641 174.700 0.040 0.000 1.078 256 T CA 0.558 62.689 62.100 0.053 0.000 1.132 256 T CB 0.182 69.060 68.868 0.017 0.000 0.900 256 T HN 0.217 nan 8.240 nan 0.000 0.480 257 D N 2.270 122.683 120.400 0.022 0.000 2.117 257 D HA 0.045 4.628 4.640 -0.095 0.000 0.198 257 D C 2.439 178.766 176.300 0.046 0.000 0.982 257 D CA 1.477 55.479 54.000 0.004 0.000 0.828 257 D CB -0.544 40.268 40.800 0.020 0.000 0.967 257 D HN 0.555 nan 8.370 nan 0.000 0.464 258 A N 0.107 122.974 122.820 0.078 0.000 1.930 258 A HA -0.198 4.066 4.320 -0.095 0.000 0.217 258 A C 2.165 179.823 177.584 0.124 0.000 1.175 258 A CA 0.999 53.090 52.037 0.089 0.000 0.627 258 A CB -0.900 18.152 19.000 0.088 0.000 0.815 258 A HN 0.257 nan 8.150 nan 0.000 0.443 259 Y N 0.617 120.926 120.300 0.015 0.000 2.145 259 Y HA -0.093 4.398 4.550 -0.098 0.000 0.286 259 Y C 2.719 178.630 175.900 0.017 0.000 1.145 259 Y CA 1.200 59.316 58.100 0.025 0.000 1.148 259 Y CB -0.623 37.862 38.460 0.040 0.000 0.981 259 Y HN 0.311 nan 8.280 nan 0.000 0.507 260 A N 0.371 123.254 122.820 0.105 0.000 1.865 260 A HA -0.166 4.097 4.320 -0.095 0.000 0.217 260 A C 2.454 180.048 177.584 0.017 0.000 1.191 260 A CA 2.244 54.281 52.037 -0.000 0.000 0.623 260 A CB -1.605 17.271 19.000 -0.207 0.000 0.826 260 A HN 0.584 nan 8.150 nan 0.000 0.444 261 A N -0.238 122.600 122.820 0.030 0.000 1.908 261 A HA 0.097 4.360 4.320 -0.095 0.000 0.218 261 A C 2.503 180.081 177.584 -0.011 0.000 1.181 261 A CA 2.338 54.390 52.037 0.024 0.000 0.627 261 A CB -1.032 17.992 19.000 0.040 0.000 0.818 261 A HN 1.132 nan 8.150 nan 0.000 0.445 262 A N -0.318 122.486 122.820 -0.027 0.000 1.902 262 A HA -0.050 4.214 4.320 -0.095 0.000 0.217 262 A C 2.127 179.657 177.584 -0.090 0.000 1.181 262 A CA 1.496 53.504 52.037 -0.049 0.000 0.623 262 A CB -0.533 18.431 19.000 -0.060 0.000 0.818 262 A HN 0.502 nan 8.150 nan 0.000 0.443 263 I N -0.442 120.040 120.570 -0.146 0.000 2.252 263 I HA -0.214 3.900 4.170 -0.095 0.000 0.245 263 I C 2.232 178.321 176.117 -0.046 0.000 1.102 263 I CA 1.071 62.292 61.300 -0.131 0.000 1.385 263 I CB -0.246 37.639 38.000 -0.192 0.000 1.064 263 I HN 0.293 nan 8.210 nan 0.000 0.414 264 I N 0.356 120.910 120.570 -0.027 0.000 2.264 264 I HA -0.334 3.779 4.170 -0.095 0.000 0.248 264 I C 2.516 178.586 176.117 -0.077 0.000 1.111 264 I CA 1.519 62.795 61.300 -0.039 0.000 1.382 264 I CB -0.346 37.629 38.000 -0.041 0.000 1.060 264 I HN 0.322 nan 8.210 nan 0.000 0.418 265 Q N 0.212 119.968 119.800 -0.073 0.000 2.119 265 Q HA -0.158 4.125 4.340 -0.095 0.000 0.201 265 Q C 2.349 178.347 176.000 -0.003 0.000 0.972 265 Q CA 1.196 56.969 55.803 -0.050 0.000 0.847 265 Q CB -0.057 28.690 28.738 0.014 0.000 0.903 265 Q HN 0.455 nan 8.270 nan 0.000 0.433 266 R N 0.279 120.775 120.500 -0.006 0.000 2.115 266 R HA -0.122 4.161 4.340 -0.095 0.000 0.230 266 R C 2.181 178.503 176.300 0.038 0.000 1.111 266 R CA 1.127 57.231 56.100 0.007 0.000 0.976 266 R CB -0.035 30.254 30.300 -0.018 0.000 0.870 266 R HN 0.357 nan 8.270 nan 0.000 0.445 267 Q N 0.400 120.227 119.800 0.045 0.000 2.123 267 Q HA -0.053 4.231 4.340 -0.095 0.000 0.199 267 Q C 2.233 178.254 176.000 0.036 0.000 0.966 267 Q CA 0.945 56.818 55.803 0.118 0.000 0.845 267 Q CB 0.030 28.846 28.738 0.131 0.000 0.907 267 Q HN 0.335 nan 8.270 nan 0.000 0.439 268 L N 0.252 121.461 121.223 -0.024 0.000 1.989 268 L HA -0.233 4.051 4.340 -0.095 0.000 0.211 268 L C 2.597 179.476 176.870 0.014 0.000 1.071 268 L CA 1.321 56.137 54.840 -0.039 0.000 0.749 268 L CB -0.443 41.577 42.059 -0.066 0.000 0.890 268 L HN 0.209 nan 8.230 nan 0.000 0.431 269 R N 0.124 120.648 120.500 0.040 0.000 2.112 269 R HA -0.273 4.010 4.340 -0.095 0.000 0.242 269 R C 2.386 178.719 176.300 0.056 0.000 1.137 269 R CA 2.100 58.229 56.100 0.048 0.000 0.944 269 R CB -0.291 30.037 30.300 0.046 0.000 0.857 269 R HN 0.257 nan 8.270 nan 0.000 0.435 270 K N 0.628 121.079 120.400 0.085 0.000 2.097 270 K HA -0.109 4.154 4.320 -0.095 0.000 0.206 270 K C 1.916 178.595 176.600 0.131 0.000 1.049 270 K CA 1.075 57.436 56.287 0.123 0.000 0.933 270 K CB -0.011 32.611 32.500 0.203 0.000 0.717 270 K HN 0.143 nan 8.250 nan 0.000 0.442 271 L N -0.234 121.040 121.223 0.084 0.000 2.478 271 L HA 0.038 4.321 4.340 -0.095 0.000 0.223 271 L C 0.963 177.838 176.870 0.009 0.000 1.140 271 L CA 0.619 55.463 54.840 0.007 0.000 0.842 271 L CB -0.060 41.916 42.059 -0.137 0.000 0.953 271 L HN 0.542 nan 8.230 nan 0.000 0.452 272 G N 0.968 109.782 108.800 0.023 0.000 2.221 272 G HA2 -0.280 3.623 3.960 -0.095 0.000 0.265 272 G HA3 -0.280 3.623 3.960 -0.095 0.000 0.265 272 G C 0.112 175.020 174.900 0.013 0.000 1.041 272 G CA -0.107 45.005 45.100 0.021 0.000 0.807 272 G HN 0.293 nan 8.290 nan 0.000 0.502 273 I N 0.306 120.881 120.570 0.009 0.000 2.359 273 I HA 0.324 4.438 4.170 -0.095 0.000 0.294 273 I C 0.553 176.702 176.117 0.053 0.000 0.987 273 I CA -0.639 60.670 61.300 0.015 0.000 1.225 273 I CB 1.659 39.653 38.000 -0.011 0.000 1.366 273 I HN 0.269 nan 8.210 nan 0.000 0.466 274 E N 6.783 127.022 120.200 0.065 0.000 2.227 274 E HA 0.355 4.648 4.350 -0.095 0.000 0.282 274 E C -1.807 174.891 176.600 0.162 0.000 1.015 274 E CA -0.423 56.030 56.400 0.088 0.000 0.823 274 E CB 1.304 31.031 29.700 0.044 0.000 1.081 274 E HN 0.434 nan 8.360 nan 0.000 0.396 275 F N 4.460 124.405 119.950 -0.008 0.000 2.581 275 F HA 0.431 4.901 4.527 -0.094 0.000 0.311 275 F C -1.036 174.761 175.800 -0.005 0.000 1.113 275 F CA -0.680 57.316 58.000 -0.007 0.000 0.935 275 F CB 1.630 40.625 39.000 -0.007 0.000 1.232 275 F HN 0.469 nan 8.300 nan 0.000 0.445 276 N N 3.814 122.043 118.700 -0.785 0.000 2.545 276 N HA 0.186 4.869 4.740 -0.095 0.000 0.283 276 N C -0.010 175.014 175.510 -0.809 0.000 1.596 276 N CA -0.190 52.483 53.050 -0.629 0.000 0.862 276 N CB 1.511 39.831 38.487 -0.277 0.000 1.422 276 N HN 0.763 nan 8.380 nan 0.000 0.489 277 G N 0.797 108.631 108.800 -1.610 0.000 2.532 277 G HA2 0.392 4.295 3.960 -0.095 0.000 0.291 277 G HA3 0.392 4.295 3.960 -0.095 0.000 0.291 277 G C 0.140 174.878 174.900 -0.270 0.000 1.349 277 G CA -0.407 44.255 45.100 -0.730 0.000 1.038 277 G HN 0.116 nan 8.290 nan 0.000 0.518 278 K N -1.369 119.031 120.400 -0.000 0.000 2.132 278 K HA 0.594 4.858 4.320 -0.095 0.000 0.241 278 K C -0.933 175.811 176.600 0.240 0.000 1.000 278 K CA -0.747 55.608 56.287 0.113 0.000 0.911 278 K CB 1.692 34.226 32.500 0.057 0.000 1.093 278 K HN 0.117 nan 8.250 nan 0.000 0.460 279 V N 2.470 122.493 119.914 0.181 0.000 2.461 279 V HA 0.233 4.296 4.120 -0.095 0.000 0.275 279 V C -0.079 176.072 176.094 0.096 0.000 1.047 279 V CA -0.595 61.789 62.300 0.140 0.000 0.955 279 V CB 0.359 32.245 31.823 0.106 0.000 0.988 279 V HN 0.524 nan 8.190 nan 0.000 0.471 280 L N 5.936 127.211 121.223 0.087 0.000 2.342 280 L HA 0.632 4.916 4.340 -0.095 0.000 0.271 280 L C -0.589 176.319 176.870 0.062 0.000 1.008 280 L CA -0.578 54.302 54.840 0.067 0.000 0.818 280 L CB 1.921 44.017 42.059 0.062 0.000 1.296 280 L HN 0.468 nan 8.230 nan 0.000 0.427 281 L N 3.416 124.671 121.223 0.054 0.000 2.488 281 L HA 0.391 4.674 4.340 -0.095 0.000 0.250 281 L C -2.135 174.764 176.870 0.047 0.000 1.280 281 L CA -1.368 53.505 54.840 0.054 0.000 0.929 281 L CB 0.525 42.615 42.059 0.051 0.000 1.200 281 L HN 0.405 nan 8.230 nan 0.000 0.495 282 P HA 0.073 nan 4.420 nan 0.000 0.274 282 P C -0.127 177.199 177.300 0.043 0.000 1.256 282 P CA -0.420 62.704 63.100 0.041 0.000 0.795 282 P CB 1.049 32.773 31.700 0.040 0.000 1.038 283 Q N -0.432 119.392 119.800 0.040 0.000 2.319 283 Q HA 0.078 4.361 4.340 -0.095 0.000 0.209 283 Q C -0.146 175.883 176.000 0.049 0.000 0.884 283 Q CA 0.183 56.012 55.803 0.044 0.000 0.938 283 Q CB 0.362 29.123 28.738 0.038 0.000 1.098 283 Q HN 0.297 nan 8.270 nan 0.000 0.517 284 K N 1.499 121.927 120.400 0.046 0.000 2.221 284 K HA 0.509 4.772 4.320 -0.095 0.000 0.243 284 K C -2.737 173.892 176.600 0.048 0.000 0.968 284 K CA -2.326 53.991 56.287 0.049 0.000 0.846 284 K CB 0.966 33.491 32.500 0.042 0.000 1.141 284 K HN -0.091 nan 8.250 nan 0.000 0.434 285 P HA 0.018 nan 4.420 nan 0.000 0.268 285 P C -0.721 176.603 177.300 0.039 0.000 1.208 285 P CA -0.019 63.111 63.100 0.051 0.000 0.777 285 P CB 0.409 32.151 31.700 0.070 0.000 0.875 286 Q N 1.865 121.683 119.800 0.031 0.000 2.372 286 Q HA 0.213 4.496 4.340 -0.095 0.000 0.259 286 Q C -0.345 175.667 176.000 0.020 0.000 0.993 286 Q CA -0.776 55.041 55.803 0.025 0.000 0.854 286 Q CB 1.106 29.856 28.738 0.021 0.000 1.231 286 Q HN 0.318 nan 8.270 nan 0.000 0.462 287 Q N 1.198 121.010 119.800 0.021 0.000 2.339 287 Q HA 0.354 4.638 4.340 -0.095 0.000 0.308 287 Q C -0.007 176.000 176.000 0.012 0.000 1.097 287 Q CA 0.745 56.558 55.803 0.017 0.000 1.007 287 Q CB 0.217 28.965 28.738 0.017 0.000 1.051 287 Q HN 0.799 nan 8.270 nan 0.000 0.381 288 G N 2.030 110.834 108.800 0.008 0.000 2.576 288 G HA2 0.385 4.288 3.960 -0.095 0.000 0.290 288 G HA3 0.385 4.288 3.960 -0.095 0.000 0.290 288 G C -1.750 173.149 174.900 -0.001 0.000 1.442 288 G CA -0.807 44.294 45.100 0.003 0.000 0.792 288 G HN 0.441 nan 8.290 nan 0.000 0.491 289 Q N 0.088 119.886 119.800 -0.003 0.000 2.288 289 Q HA 0.532 4.816 4.340 -0.095 0.000 0.258 289 Q C -0.383 175.610 176.000 -0.012 0.000 0.957 289 Q CA -0.574 55.226 55.803 -0.006 0.000 0.919 289 Q CB 1.363 30.098 28.738 -0.005 0.000 1.185 289 Q HN 0.577 nan 8.270 nan 0.000 0.408 290 L N 5.654 126.869 121.223 -0.013 0.000 2.418 290 L HA 0.148 4.431 4.340 -0.095 0.000 0.274 290 L C -0.284 176.573 176.870 -0.023 0.000 1.135 290 L CA 0.728 55.556 54.840 -0.020 0.000 0.870 290 L CB 0.279 42.327 42.059 -0.018 0.000 1.154 290 L HN 0.998 nan 8.230 nan 0.000 0.462 291 L N 4.946 126.151 121.223 -0.030 0.000 2.316 291 L HA 0.526 4.809 4.340 -0.095 0.000 0.207 291 L C 0.720 177.570 176.870 -0.034 0.000 1.070 291 L CA 0.504 55.326 54.840 -0.031 0.000 0.820 291 L CB -0.336 41.701 42.059 -0.036 0.000 0.992 291 L HN 0.772 nan 8.230 nan 0.000 0.466 292 A N -0.189 122.607 122.820 -0.040 0.000 2.586 292 A HA 0.663 4.926 4.320 -0.095 0.000 0.291 292 A C -1.477 176.085 177.584 -0.036 0.000 1.062 292 A CA -0.526 51.490 52.037 -0.035 0.000 0.666 292 A CB 1.799 20.775 19.000 -0.039 0.000 1.281 292 A HN -0.045 nan 8.150 nan 0.000 0.421 293 K N 0.219 120.607 120.400 -0.019 0.000 2.527 293 K HA 0.579 4.842 4.320 -0.095 0.000 0.260 293 K C -1.769 174.852 176.600 0.036 0.000 0.937 293 K CA -0.541 55.739 56.287 -0.012 0.000 0.826 293 K CB 1.877 34.360 32.500 -0.029 0.000 1.359 293 K HN 1.087 nan 8.250 nan 0.000 0.434 294 H N 3.023 122.061 119.070 -0.055 0.000 2.572 294 H HA 0.569 5.068 4.556 -0.095 0.000 0.359 294 H C -1.584 173.730 175.328 -0.023 0.000 1.134 294 H CA -0.551 55.478 56.048 -0.032 0.000 1.187 294 H CB 1.160 30.906 29.762 -0.028 0.000 1.597 294 H HN 0.401 nan 8.280 nan 0.000 0.524 295 L N 3.653 124.463 121.223 -0.689 0.000 2.365 295 L HA 0.395 4.678 4.340 -0.095 0.000 0.273 295 L C 0.164 176.715 176.870 -0.533 0.000 1.000 295 L CA -0.968 53.616 54.840 -0.427 0.000 0.819 295 L CB 2.076 43.981 42.059 -0.255 0.000 1.284 295 L HN 0.844 nan 8.230 nan 0.000 0.418 296 S N 1.869 117.462 115.700 -0.179 0.000 2.634 296 S HA 0.316 4.729 4.470 -0.095 0.000 0.261 296 S C 0.062 174.654 174.600 -0.013 0.000 1.271 296 S CA -0.814 57.381 58.200 -0.008 0.000 0.985 296 S CB 0.672 63.992 63.200 0.200 0.000 0.968 296 S HN 0.473 nan 8.310 nan 0.000 0.568 297 K N 1.696 122.130 120.400 0.057 0.000 2.542 297 K HA 0.082 4.345 4.320 -0.095 0.000 0.276 297 K C -2.164 174.486 176.600 0.083 0.000 0.963 297 K CA -0.593 55.732 56.287 0.064 0.000 0.975 297 K CB -0.376 32.179 32.500 0.093 0.000 0.901 297 K HN 0.546 nan 8.250 nan 0.000 0.506 298 P HA 0.010 nan 4.420 nan 0.000 0.278 298 P C 0.735 178.132 177.300 0.161 0.000 1.258 298 P CA -0.481 62.669 63.100 0.084 0.000 0.811 298 P CB 0.636 32.367 31.700 0.051 0.000 1.063 299 L N 2.629 123.991 121.223 0.231 0.000 2.082 299 L HA -0.207 4.076 4.340 -0.095 0.000 0.223 299 L C -0.908 176.059 176.870 0.162 0.000 1.086 299 L CA 3.079 58.065 54.840 0.243 0.000 0.793 299 L CB -2.474 39.722 42.059 0.229 0.000 0.896 299 L HN 0.388 nan 8.230 nan 0.000 0.441 300 P HA -0.123 nan 4.420 nan 0.000 0.216 300 P C 1.037 178.394 177.300 0.095 0.000 1.150 300 P CA 1.700 64.862 63.100 0.103 0.000 0.837 300 P CB -0.126 31.622 31.700 0.080 0.000 0.786 301 D N -0.757 119.702 120.400 0.098 0.000 2.123 301 D HA -0.055 4.528 4.640 -0.095 0.000 0.200 301 D C 2.063 178.426 176.300 0.105 0.000 0.976 301 D CA 0.982 55.035 54.000 0.089 0.000 0.831 301 D CB -0.368 40.483 40.800 0.085 0.000 0.974 301 D HN 0.184 nan 8.370 nan 0.000 0.469 302 L N 0.785 122.095 121.223 0.144 0.000 2.046 302 L HA -0.159 4.125 4.340 -0.095 0.000 0.208 302 L C 2.676 179.625 176.870 0.131 0.000 1.077 302 L CA 0.772 55.713 54.840 0.168 0.000 0.747 302 L CB -0.437 41.785 42.059 0.272 0.000 0.896 302 L HN 0.015 nan 8.230 nan 0.000 0.432 303 L N -0.128 121.168 121.223 0.121 0.000 2.083 303 L HA -0.223 4.060 4.340 -0.095 0.000 0.209 303 L C 2.697 179.595 176.870 0.047 0.000 1.083 303 L CA 1.333 56.221 54.840 0.080 0.000 0.752 303 L CB -0.445 41.660 42.059 0.078 0.000 0.899 303 L HN 0.283 nan 8.230 nan 0.000 0.433 304 K N 0.754 121.188 120.400 0.057 0.000 2.103 304 K HA -0.212 4.052 4.320 -0.095 0.000 0.204 304 K C 2.238 178.854 176.600 0.026 0.000 1.052 304 K CA 1.235 57.545 56.287 0.037 0.000 0.945 304 K CB 0.071 32.600 32.500 0.049 0.000 0.722 304 K HN 0.072 nan 8.250 nan 0.000 0.443 305 K N 0.607 121.032 120.400 0.042 0.000 2.097 305 K HA -0.132 4.132 4.320 -0.095 0.000 0.205 305 K C 2.207 178.819 176.600 0.020 0.000 1.050 305 K CA 1.304 57.612 56.287 0.035 0.000 0.938 305 K CB -0.088 32.443 32.500 0.051 0.000 0.718 305 K HN 0.206 nan 8.250 nan 0.000 0.442 306 M N 0.275 119.891 119.600 0.027 0.000 2.067 306 M HA -0.200 4.224 4.480 -0.095 0.000 0.260 306 M C 1.860 178.138 176.300 -0.037 0.000 1.069 306 M CA 1.570 56.876 55.300 0.010 0.000 1.117 306 M CB 0.011 32.630 32.600 0.032 0.000 1.334 306 M HN 0.172 nan 8.290 nan 0.000 0.407 307 M N 0.129 119.690 119.600 -0.065 0.000 2.132 307 M HA -0.133 4.290 4.480 -0.095 0.000 0.263 307 M C 1.949 178.184 176.300 -0.108 0.000 1.065 307 M CA 1.396 56.608 55.300 -0.147 0.000 1.122 307 M CB -1.159 31.292 32.600 -0.249 0.000 1.365 307 M HN 0.220 nan 8.290 nan 0.000 0.411 308 K N 0.547 120.916 120.400 -0.050 0.000 2.062 308 K HA -0.029 4.234 4.320 -0.095 0.000 0.205 308 K C 1.829 178.417 176.600 -0.020 0.000 1.051 308 K CA 1.038 57.313 56.287 -0.019 0.000 0.941 308 K CB -0.057 32.447 32.500 0.006 0.000 0.719 308 K HN 0.387 nan 8.250 nan 0.000 0.440 309 K N -0.044 120.344 120.400 -0.019 0.000 2.367 309 K HA 0.073 4.336 4.320 -0.095 0.000 0.195 309 K C -0.003 176.577 176.600 -0.033 0.000 1.060 309 K CA 0.022 56.298 56.287 -0.019 0.000 1.022 309 K CB 0.711 33.207 32.500 -0.007 0.000 0.894 309 K HN -0.060 nan 8.250 nan 0.000 0.540 310 S N 2.462 118.138 115.700 -0.041 0.000 3.963 310 S HA -0.122 4.291 4.470 -0.095 0.000 0.438 310 S C -0.816 173.757 174.600 -0.044 0.000 0.879 310 S CA 0.133 58.299 58.200 -0.057 0.000 1.262 310 S CB -1.158 61.995 63.200 -0.078 0.000 0.850 310 S HN 0.429 nan 8.310 nan 0.000 0.570 311 D N 1.560 121.949 120.400 -0.019 0.000 2.380 311 D HA 0.290 4.874 4.640 -0.095 0.000 0.230 311 D C 1.289 177.595 176.300 0.010 0.000 1.154 311 D CA -0.266 53.736 54.000 0.002 0.000 0.859 311 D CB 0.140 40.954 40.800 0.024 0.000 1.045 311 D HN 0.697 nan 8.370 nan 0.000 0.495 312 N N 2.343 121.043 118.700 -0.000 0.000 2.104 312 N HA -0.237 4.446 4.740 -0.095 0.000 0.190 312 N C 1.181 176.727 175.510 0.061 0.000 1.024 312 N CA 1.230 54.282 53.050 0.002 0.000 0.853 312 N CB 0.192 38.660 38.487 -0.031 0.000 1.008 312 N HN 0.396 nan 8.380 nan 0.000 0.424 313 Q N 0.682 120.524 119.800 0.071 0.000 2.123 313 Q HA 0.063 4.346 4.340 -0.095 0.000 0.199 313 Q C 1.933 177.998 176.000 0.108 0.000 0.966 313 Q CA 0.797 56.664 55.803 0.107 0.000 0.845 313 Q CB -0.081 28.708 28.738 0.085 0.000 0.907 313 Q HN 0.455 nan 8.270 nan 0.000 0.439 314 I N 0.132 120.756 120.570 0.090 0.000 2.226 314 I HA -0.293 3.820 4.170 -0.095 0.000 0.245 314 I C 2.146 178.355 176.117 0.155 0.000 1.100 314 I CA 1.043 62.415 61.300 0.120 0.000 1.374 314 I CB -0.479 37.589 38.000 0.113 0.000 1.057 314 I HN 0.178 nan 8.210 nan 0.000 0.413 315 A N 0.612 123.500 122.820 0.113 0.000 1.877 315 A HA -0.242 4.022 4.320 -0.095 0.000 0.216 315 A C 1.995 179.668 177.584 0.149 0.000 1.186 315 A CA 2.113 54.217 52.037 0.113 0.000 0.620 315 A CB -0.595 18.436 19.000 0.052 0.000 0.822 315 A HN 0.352 nan 8.150 nan 0.000 0.443 316 D N -0.288 120.202 120.400 0.150 0.000 2.183 316 D HA -0.042 4.542 4.640 -0.095 0.000 0.203 316 D C 2.272 178.638 176.300 0.111 0.000 0.969 316 D CA 1.319 55.408 54.000 0.149 0.000 0.842 316 D CB -0.179 40.811 40.800 0.316 0.000 0.957 316 D HN 0.402 nan 8.370 nan 0.000 0.484 317 S N 0.742 116.556 115.700 0.191 0.000 2.355 317 S HA -0.063 4.350 4.470 -0.095 0.000 0.222 317 S C 2.249 177.122 174.600 0.454 0.000 1.031 317 S CA 0.500 58.894 58.200 0.323 0.000 0.993 317 S CB -0.250 63.106 63.200 0.261 0.000 0.859 317 S HN 0.246 nan 8.310 nan 0.000 0.453 318 L N 0.150 121.622 121.223 0.414 0.000 2.079 318 L HA -0.136 4.148 4.340 -0.095 0.000 0.210 318 L C 2.290 179.268 176.870 0.180 0.000 1.081 318 L CA 1.369 56.389 54.840 0.299 0.000 0.752 318 L CB -0.536 41.648 42.059 0.209 0.000 0.896 318 L HN 0.262 nan 8.230 nan 0.000 0.433 319 F N 1.049 121.002 119.950 0.005 0.000 2.095 319 F HA -0.244 4.226 4.527 -0.094 0.000 0.298 319 F C 2.680 178.407 175.800 -0.122 0.000 1.104 319 F CA 1.707 59.663 58.000 -0.074 0.000 1.232 319 F CB -0.144 38.792 39.000 -0.106 0.000 0.987 319 F HN -0.100 nan 8.300 nan 0.000 0.475 320 R N -0.226 120.195 120.500 -0.131 0.000 2.161 320 R HA 0.123 4.406 4.340 -0.095 0.000 0.213 320 R C 2.353 178.732 176.300 0.132 0.000 1.055 320 R CA 0.727 56.683 56.100 -0.241 0.000 0.996 320 R CB -0.629 29.248 30.300 -0.705 0.000 0.901 320 R HN 0.352 nan 8.270 nan 0.000 0.456 321 A N 1.079 124.078 122.820 0.299 0.000 1.972 321 A HA -0.099 4.164 4.320 -0.095 0.000 0.219 321 A C 2.303 179.939 177.584 0.087 0.000 1.169 321 A CA 1.164 53.392 52.037 0.317 0.000 0.635 321 A CB -0.426 18.686 19.000 0.187 0.000 0.810 321 A HN 0.074 nan 8.150 nan 0.000 0.446 322 V N -0.155 119.723 119.914 -0.060 0.000 2.261 322 V HA -0.276 3.787 4.120 -0.095 0.000 0.246 322 V C 3.088 179.134 176.094 -0.081 0.000 1.047 322 V CA 2.070 64.283 62.300 -0.146 0.000 1.015 322 V CB -1.268 30.427 31.823 -0.214 0.000 0.642 322 V HN 0.620 nan 8.190 nan 0.000 0.446 323 A N -0.491 122.283 122.820 -0.077 0.000 1.908 323 A HA -0.271 3.993 4.320 -0.095 0.000 0.218 323 A C 2.127 179.823 177.584 0.186 0.000 1.181 323 A CA 2.194 54.268 52.037 0.062 0.000 0.627 323 A CB -0.795 18.230 19.000 0.041 0.000 0.818 323 A HN 0.541 nan 8.150 nan 0.000 0.445 324 F N 1.531 121.544 119.950 0.105 0.000 2.095 324 F HA -0.239 4.232 4.527 -0.094 0.000 0.298 324 F C 1.823 177.686 175.800 0.105 0.000 1.104 324 F CA 2.355 60.444 58.000 0.148 0.000 1.232 324 F CB -0.580 38.540 39.000 0.201 0.000 0.987 324 F HN 0.312 nan 8.300 nan 0.000 0.475 325 N N -1.693 117.007 118.700 -0.000 0.000 2.300 325 N HA -0.159 4.525 4.740 -0.095 0.000 0.179 325 N C 1.634 177.066 175.510 -0.129 0.000 1.016 325 N CA 1.085 54.063 53.050 -0.119 0.000 0.876 325 N CB -0.510 38.004 38.487 0.045 0.000 0.979 325 N HN 0.355 nan 8.380 nan 0.000 0.432 326 Y N -0.214 119.924 120.300 -0.269 0.000 2.220 326 Y HA -0.122 4.372 4.550 -0.094 0.000 0.291 326 Y C 0.952 176.574 175.900 -0.463 0.000 1.129 326 Y CA 1.416 59.275 58.100 -0.401 0.000 1.161 326 Y CB -0.097 38.033 38.460 -0.550 0.000 0.997 326 Y HN 0.100 nan 8.280 nan 0.000 0.522 327 Y N 0.123 120.355 120.300 -0.114 0.000 2.462 327 Y HA 0.181 4.674 4.550 -0.095 0.000 0.261 327 Y C 0.530 176.300 175.900 -0.216 0.000 1.146 327 Y CA -0.272 57.719 58.100 -0.182 0.000 1.283 327 Y CB 0.070 38.485 38.460 -0.075 0.000 1.090 327 Y HN -0.162 nan 8.280 nan 0.000 0.526 328 K N 1.213 121.482 120.400 -0.218 0.000 3.077 328 K HA -0.234 4.029 4.320 -0.095 0.000 0.264 328 K C -0.424 176.040 176.600 -0.226 0.000 1.008 328 K CA 0.802 56.884 56.287 -0.342 0.000 0.740 328 K CB -2.017 30.365 32.500 -0.198 0.000 1.273 328 K HN 0.705 nan 8.250 nan 0.000 0.477 329 R N -2.651 117.758 120.500 -0.152 0.000 2.710 329 R HA 0.570 4.854 4.340 -0.095 0.000 0.270 329 R C -3.145 173.336 176.300 0.302 0.000 1.021 329 R CA -2.258 53.883 56.100 0.069 0.000 0.889 329 R CB 1.077 31.416 30.300 0.065 0.000 1.243 329 R HN -0.291 nan 8.270 nan 0.000 0.464 330 P HA 0.053 nan 4.420 nan 0.000 0.266 330 P C -1.024 176.461 177.300 0.308 0.000 1.195 330 P CA 0.043 63.378 63.100 0.391 0.000 0.768 330 P CB 0.737 32.577 31.700 0.233 0.000 0.838 331 A N 2.369 125.393 122.820 0.341 0.000 2.273 331 A HA 0.563 4.826 4.320 -0.095 0.000 0.315 331 A C 0.283 177.908 177.584 0.068 0.000 1.256 331 A CA -0.324 51.838 52.037 0.209 0.000 0.851 331 A CB 0.341 19.491 19.000 0.250 0.000 1.172 331 A HN 0.522 nan 8.150 nan 0.000 0.508 332 S N 1.475 117.201 115.700 0.042 0.000 2.693 332 S HA 0.566 4.979 4.470 -0.095 0.000 0.276 332 S C 0.635 175.259 174.600 0.040 0.000 1.192 332 S CA -0.424 57.814 58.200 0.063 0.000 0.994 332 S CB 0.213 63.460 63.200 0.079 0.000 1.012 332 S HN 0.468 nan 8.310 nan 0.000 0.550 333 F N 0.836 120.785 119.950 -0.001 0.000 2.192 333 F HA -0.146 4.323 4.527 -0.097 0.000 0.301 333 F C 2.694 178.568 175.800 0.123 0.000 1.079 333 F CA 1.470 59.548 58.000 0.131 0.000 1.303 333 F CB -0.392 38.661 39.000 0.089 0.000 1.024 333 F HN 0.506 nan 8.300 nan 0.000 0.494 334 Q N -0.166 119.763 119.800 0.215 0.000 2.079 334 Q HA -0.161 4.122 4.340 -0.095 0.000 0.200 334 Q C 2.170 178.181 176.000 0.018 0.000 0.974 334 Q CA 1.081 56.948 55.803 0.106 0.000 0.840 334 Q CB -0.786 27.987 28.738 0.058 0.000 0.898 334 Q HN 0.341 nan 8.270 nan 0.000 0.430 335 L N 0.110 121.325 121.223 -0.014 0.000 2.042 335 L HA -0.101 4.182 4.340 -0.095 0.000 0.210 335 L C 2.002 178.809 176.870 -0.105 0.000 1.076 335 L CA 2.139 56.951 54.840 -0.046 0.000 0.749 335 L CB -1.101 40.956 42.059 -0.005 0.000 0.893 335 L HN 0.327 nan 8.230 nan 0.000 0.432 336 G N -1.972 106.628 108.800 -0.333 0.000 2.491 336 G HA2 -0.335 3.569 3.960 -0.095 0.000 0.218 336 G HA3 -0.335 3.569 3.960 -0.095 0.000 0.218 336 G C 1.486 175.855 174.900 -0.885 0.000 1.180 336 G CA 1.423 45.921 45.100 -1.004 0.000 0.774 336 G HN 0.411 nan 8.290 nan 0.000 0.562 337 T N 1.022 115.407 114.554 -0.281 0.000 2.665 337 T HA -0.151 4.143 4.350 -0.095 0.000 0.268 337 T C 2.243 176.888 174.700 -0.092 0.000 1.035 337 T CA 1.258 63.371 62.100 0.023 0.000 1.151 337 T CB -0.274 68.673 68.868 0.131 0.000 0.862 337 T HN 0.066 nan 8.240 nan 0.000 0.438 338 L N 1.146 122.340 121.223 -0.049 0.000 2.017 338 L HA 0.089 4.372 4.340 -0.095 0.000 0.208 338 L C 2.699 179.629 176.870 0.100 0.000 1.073 338 L CA 1.819 56.671 54.840 0.020 0.000 0.745 338 L CB -1.430 40.639 42.059 0.015 0.000 0.894 338 L HN 0.261 nan 8.230 nan 0.000 0.432 339 A N -1.391 121.511 122.820 0.138 0.000 1.877 339 A HA -0.156 4.108 4.320 -0.095 0.000 0.216 339 A C 2.309 179.694 177.584 -0.330 0.000 1.186 339 A CA 1.998 53.992 52.037 -0.072 0.000 0.620 339 A CB -0.988 17.921 19.000 -0.151 0.000 0.822 339 A HN 0.257 nan 8.150 nan 0.000 0.443 340 V N 0.011 119.750 119.914 -0.291 0.000 2.343 340 V HA -0.260 3.803 4.120 -0.095 0.000 0.247 340 V C 2.466 178.422 176.094 -0.230 0.000 1.051 340 V CA 2.360 64.518 62.300 -0.237 0.000 1.036 340 V CB -0.657 31.105 31.823 -0.101 0.000 0.654 340 V HN 0.532 nan 8.190 nan 0.000 0.451 341 K N -0.076 120.150 120.400 -0.290 0.000 2.057 341 K HA -0.147 4.116 4.320 -0.095 0.000 0.206 341 K C 2.530 179.108 176.600 -0.038 0.000 1.050 341 K CA 1.585 57.681 56.287 -0.319 0.000 0.935 341 K CB -0.358 31.911 32.500 -0.385 0.000 0.715 341 K HN 0.417 nan 8.250 nan 0.000 0.439 342 S N 0.963 116.640 115.700 -0.039 0.000 2.382 342 S HA -0.111 4.303 4.470 -0.095 0.000 0.228 342 S C 1.937 176.521 174.600 -0.025 0.000 1.027 342 S CA 0.965 59.189 58.200 0.041 0.000 0.991 342 S CB -0.196 63.109 63.200 0.176 0.000 0.823 342 S HN 0.192 nan 8.310 nan 0.000 0.469 343 I N 1.141 121.583 120.570 -0.214 0.000 2.202 343 I HA -0.142 3.971 4.170 -0.095 0.000 0.242 343 I C 2.231 178.288 176.117 -0.099 0.000 1.091 343 I CA 1.128 62.283 61.300 -0.241 0.000 1.368 343 I CB -0.272 37.465 38.000 -0.439 0.000 1.058 343 I HN 0.307 nan 8.210 nan 0.000 0.410 344 L N -0.312 120.891 121.223 -0.035 0.000 2.109 344 L HA -0.181 4.103 4.340 -0.095 0.000 0.207 344 L C 2.593 179.456 176.870 -0.011 0.000 1.086 344 L CA 1.123 55.955 54.840 -0.013 0.000 0.760 344 L CB -0.632 41.517 42.059 0.150 0.000 0.910 344 L HN 0.285 nan 8.230 nan 0.000 0.437 345 Q N 0.414 120.273 119.800 0.098 0.000 2.077 345 Q HA -0.284 3.999 4.340 -0.095 0.000 0.206 345 Q C 2.189 178.202 176.000 0.021 0.000 0.989 345 Q CA 1.824 57.664 55.803 0.063 0.000 0.853 345 Q CB -0.117 28.690 28.738 0.115 0.000 0.907 345 Q HN 0.356 nan 8.270 nan 0.000 0.418 346 K N -0.003 120.412 120.400 0.024 0.000 2.160 346 K HA -0.178 4.085 4.320 -0.095 0.000 0.206 346 K C 1.655 178.260 176.600 0.008 0.000 1.047 346 K CA 1.073 57.375 56.287 0.025 0.000 0.930 346 K CB 0.152 32.676 32.500 0.040 0.000 0.720 346 K HN 0.150 nan 8.250 nan 0.000 0.450 347 Q N -1.114 118.661 119.800 -0.042 0.000 2.320 347 Q HA 0.111 4.394 4.340 -0.095 0.000 0.201 347 Q C 0.898 176.875 176.000 -0.038 0.000 0.910 347 Q CA 0.741 56.517 55.803 -0.046 0.000 0.946 347 Q CB 1.484 30.058 28.738 -0.273 0.000 1.062 347 Q HN 0.522 nan 8.270 nan 0.000 0.503 348 G N 0.484 109.260 108.800 -0.040 0.000 2.179 348 G HA2 -0.197 3.707 3.960 -0.095 0.000 0.220 348 G HA3 -0.197 3.707 3.960 -0.095 0.000 0.220 348 G C 0.201 175.053 174.900 -0.081 0.000 0.990 348 G CA -0.405 44.679 45.100 -0.027 0.000 0.646 348 G HN 0.250 nan 8.290 nan 0.000 0.517 349 I N 1.606 122.081 120.570 -0.158 0.000 2.588 349 I HA 0.336 4.449 4.170 -0.095 0.000 0.283 349 I C 0.917 176.818 176.117 -0.360 0.000 1.119 349 I CA 0.085 61.213 61.300 -0.287 0.000 1.419 349 I CB 0.572 38.332 38.000 -0.400 0.000 1.394 349 I HN 0.175 nan 8.210 nan 0.000 0.562 350 R N 5.381 125.645 120.500 -0.393 0.000 2.494 350 R HA 0.399 4.682 4.340 -0.095 0.000 0.305 350 R C -0.312 175.724 176.300 -0.441 0.000 0.959 350 R CA -0.521 55.408 56.100 -0.285 0.000 0.864 350 R CB 1.341 31.580 30.300 -0.102 0.000 1.159 350 R HN 0.366 nan 8.270 nan 0.000 0.446 351 F N 0.858 120.805 119.950 -0.005 0.000 2.714 351 F HA 0.184 4.654 4.527 -0.095 0.000 0.294 351 F C 1.865 177.710 175.800 0.075 0.000 1.120 351 F CA 0.739 58.739 58.000 0.000 0.000 1.398 351 F CB 0.119 39.079 39.000 -0.067 0.000 1.120 351 F HN 0.980 nan 8.300 nan 0.000 0.589 352 G N 1.391 110.315 108.800 0.207 0.000 2.634 352 G HA2 -0.419 3.485 3.960 -0.095 0.000 0.309 352 G HA3 -0.419 3.485 3.960 -0.095 0.000 0.309 352 G C 0.498 175.528 174.900 0.217 0.000 1.265 352 G CA 0.725 45.942 45.100 0.195 0.000 0.998 352 G HN 0.425 nan 8.290 nan 0.000 0.551 353 N N 0.909 119.781 118.700 0.288 0.000 2.376 353 N HA 0.428 5.111 4.740 -0.095 0.000 0.249 353 N C 0.145 175.639 175.510 -0.028 0.000 1.140 353 N CA 0.183 53.339 53.050 0.176 0.000 0.870 353 N CB 0.528 39.147 38.487 0.219 0.000 1.124 353 N HN 0.433 nan 8.380 nan 0.000 0.505 354 S N 0.945 116.631 115.700 -0.024 0.000 2.558 354 S HA 0.048 4.461 4.470 -0.095 0.000 0.287 354 S C 0.217 174.655 174.600 -0.269 0.000 1.321 354 S CA 0.145 58.167 58.200 -0.297 0.000 1.048 354 S CB 0.669 63.905 63.200 0.060 0.000 0.844 354 S HN 0.170 nan 8.310 nan 0.000 0.512 355 I N 3.164 123.549 120.570 -0.309 0.000 2.355 355 I HA 0.312 4.426 4.170 -0.095 0.000 0.288 355 I C -0.757 175.298 176.117 -0.104 0.000 0.999 355 I CA -0.465 60.729 61.300 -0.177 0.000 1.163 355 I CB 0.986 38.892 38.000 -0.156 0.000 1.316 355 I HN 0.383 nan 8.210 nan 0.000 0.454 356 L N 5.934 127.105 121.223 -0.086 0.000 2.356 356 L HA 0.445 4.729 4.340 -0.095 0.000 0.264 356 L C 1.072 177.977 176.870 0.058 0.000 1.029 356 L CA 0.133 54.956 54.840 -0.029 0.000 0.897 356 L CB 1.451 43.451 42.059 -0.100 0.000 1.256 356 L HN 0.717 nan 8.230 nan 0.000 0.444 357 A N 1.580 124.436 122.820 0.061 0.000 2.132 357 A HA 0.226 4.490 4.320 -0.095 0.000 0.213 357 A C 0.305 177.966 177.584 0.127 0.000 1.154 357 A CA 0.910 53.016 52.037 0.115 0.000 0.753 357 A CB -0.355 18.711 19.000 0.110 0.000 0.826 357 A HN 0.649 nan 8.150 nan 0.000 0.469 358 D N -4.783 115.562 120.400 -0.092 0.000 2.677 358 D HA 0.443 5.026 4.640 -0.095 0.000 0.298 358 D C 0.634 176.313 176.300 -1.034 0.000 1.250 358 D CA 0.130 53.861 54.000 -0.447 0.000 0.888 358 D CB 0.536 41.460 40.800 0.207 0.000 1.397 358 D HN -0.095 nan 8.370 nan 0.000 0.461 359 G N -1.345 106.741 108.800 -1.189 0.000 2.796 359 G HA2 0.058 3.962 3.960 -0.095 0.000 0.210 359 G HA3 0.058 3.962 3.960 -0.095 0.000 0.210 359 G C 0.964 175.766 174.900 -0.163 0.000 1.146 359 G CA 0.593 45.338 45.100 -0.592 0.000 0.779 359 G HN 0.514 nan 8.290 nan 0.000 0.535 360 S N -0.925 114.716 115.700 -0.098 0.000 2.503 360 S HA 0.364 4.778 4.470 -0.095 0.000 0.217 360 S C 1.878 176.425 174.600 -0.088 0.000 0.999 360 S CA 1.078 59.246 58.200 -0.053 0.000 0.914 360 S CB 0.165 63.350 63.200 -0.025 0.000 0.782 360 S HN 1.360 nan 8.310 nan 0.000 0.520 361 G N 1.167 109.922 108.800 -0.075 0.000 2.175 361 G HA2 -0.226 3.677 3.960 -0.095 0.000 0.244 361 G HA3 -0.226 3.677 3.960 -0.095 0.000 0.244 361 G C 0.569 175.383 174.900 -0.143 0.000 0.982 361 G CA 0.324 45.368 45.100 -0.094 0.000 0.641 361 G HN 0.480 nan 8.290 nan 0.000 0.527 362 L N 1.006 122.110 121.223 -0.197 0.000 2.217 362 L HA 0.154 4.437 4.340 -0.095 0.000 0.211 362 L C 2.054 178.766 176.870 -0.263 0.000 1.107 362 L CA 1.055 55.650 54.840 -0.409 0.000 0.783 362 L CB -0.222 41.249 42.059 -0.979 0.000 0.919 362 L HN 0.397 nan 8.230 nan 0.000 0.442 363 S N -0.005 115.712 115.700 0.028 0.000 2.549 363 S HA 0.043 4.457 4.470 -0.095 0.000 0.283 363 S C 1.319 175.909 174.600 -0.018 0.000 1.320 363 S CA -0.547 57.748 58.200 0.159 0.000 1.058 363 S CB 0.655 63.983 63.200 0.213 0.000 0.882 363 S HN 0.157 nan 8.310 nan 0.000 0.498 364 R N 2.729 123.181 120.500 -0.080 0.000 2.323 364 R HA 0.022 4.305 4.340 -0.095 0.000 0.198 364 R C 0.975 177.260 176.300 -0.025 0.000 0.988 364 R CA 0.842 56.888 56.100 -0.091 0.000 1.041 364 R CB -0.574 29.660 30.300 -0.111 0.000 0.926 364 R HN 0.790 nan 8.270 nan 0.000 0.476 365 H N -0.496 118.577 119.070 0.005 0.000 2.548 365 H HA 0.121 4.621 4.556 -0.094 0.000 0.265 365 H C 0.167 175.468 175.328 -0.045 0.000 0.969 365 H CA -0.556 55.481 56.048 -0.019 0.000 1.155 365 H CB 0.345 30.097 29.762 -0.017 0.000 1.394 365 H HN 0.012 nan 8.280 nan 0.000 0.570 366 N N 1.632 120.372 118.700 0.067 0.000 2.454 366 N HA 0.079 4.762 4.740 -0.095 0.000 0.254 366 N C -0.653 174.829 175.510 -0.047 0.000 1.228 366 N CA 0.633 53.682 53.050 -0.001 0.000 0.900 366 N CB 1.200 39.679 38.487 -0.014 0.000 1.089 366 N HN 0.227 nan 8.380 nan 0.000 0.449 367 L N 1.931 123.088 121.223 -0.110 0.000 2.541 367 L HA 0.425 4.708 4.340 -0.095 0.000 0.266 367 L C -1.140 175.625 176.870 -0.174 0.000 0.966 367 L CA -0.654 54.077 54.840 -0.183 0.000 0.871 367 L CB 1.865 43.660 42.059 -0.439 0.000 1.232 367 L HN 0.097 nan 8.230 nan 0.000 0.408 368 V N 1.594 121.583 119.914 0.124 0.000 2.888 368 V HA 0.722 4.785 4.120 -0.095 0.000 0.309 368 V C -0.112 176.358 176.094 0.627 0.000 1.114 368 V CA -0.639 61.890 62.300 0.382 0.000 0.940 368 V CB 2.081 34.163 31.823 0.432 0.000 1.021 368 V HN 0.772 nan 8.190 nan 0.000 0.426 369 A N 4.715 127.922 122.820 0.644 0.000 2.293 369 A HA 0.791 5.054 4.320 -0.095 0.000 0.302 369 A C -1.805 176.007 177.584 0.381 0.000 1.119 369 A CA -1.603 50.714 52.037 0.467 0.000 0.823 369 A CB 0.839 19.987 19.000 0.247 0.000 1.097 369 A HN 0.653 nan 8.150 nan 0.000 0.491 370 P HA -0.255 nan 4.420 nan 0.000 0.216 370 P C 1.265 178.534 177.300 -0.051 0.000 1.154 370 P CA 2.230 65.206 63.100 -0.206 0.000 0.865 370 P CB 0.068 31.634 31.700 -0.223 0.000 0.789 371 K N -1.427 118.988 120.400 0.026 0.000 2.211 371 K HA -0.047 4.217 4.320 -0.095 0.000 0.203 371 K C 1.553 178.191 176.600 0.064 0.000 1.050 371 K CA 1.636 57.939 56.287 0.026 0.000 0.945 371 K CB -1.279 31.232 32.500 0.018 0.000 0.732 371 K HN 0.037 nan 8.250 nan 0.000 0.451 372 T N 1.380 116.014 114.554 0.134 0.000 2.812 372 T HA -0.108 4.186 4.350 -0.095 0.000 0.264 372 T C 1.684 176.543 174.700 0.264 0.000 1.042 372 T CA 1.400 63.593 62.100 0.154 0.000 1.140 372 T CB -0.187 68.807 68.868 0.209 0.000 0.870 372 T HN 0.186 nan 8.240 nan 0.000 0.445 373 M N 1.474 121.271 119.600 0.329 0.000 2.108 373 M HA 0.028 4.451 4.480 -0.095 0.000 0.261 373 M C 1.950 178.297 176.300 0.079 0.000 1.066 373 M CA 1.262 56.706 55.300 0.240 0.000 1.107 373 M CB -0.891 31.790 32.600 0.134 0.000 1.356 373 M HN 0.222 nan 8.290 nan 0.000 0.406 374 L N -0.233 121.002 121.223 0.020 0.000 2.046 374 L HA -0.165 4.118 4.340 -0.095 0.000 0.208 374 L C 2.472 179.364 176.870 0.036 0.000 1.077 374 L CA 2.364 57.191 54.840 -0.021 0.000 0.747 374 L CB -1.044 40.995 42.059 -0.034 0.000 0.896 374 L HN 0.611 nan 8.230 nan 0.000 0.432 375 S N -1.685 114.050 115.700 0.060 0.000 2.400 375 S HA -0.172 4.241 4.470 -0.095 0.000 0.232 375 S C 1.860 176.537 174.600 0.129 0.000 1.025 375 S CA 1.457 59.699 58.200 0.069 0.000 0.993 375 S CB -1.198 62.012 63.200 0.018 0.000 0.808 375 S HN 0.284 nan 8.310 nan 0.000 0.478 376 V N 1.984 121.998 119.914 0.167 0.000 2.453 376 V HA -0.024 4.039 4.120 -0.095 0.000 0.247 376 V C 2.530 178.783 176.094 0.265 0.000 1.048 376 V CA 1.474 63.917 62.300 0.240 0.000 1.049 376 V CB -0.838 31.194 31.823 0.348 0.000 0.672 376 V HN 0.464 nan 8.190 nan 0.000 0.457 377 L N -0.245 121.078 121.223 0.167 0.000 2.079 377 L HA -0.209 4.074 4.340 -0.095 0.000 0.210 377 L C 2.551 179.607 176.870 0.310 0.000 1.081 377 L CA 1.699 56.652 54.840 0.187 0.000 0.752 377 L CB -0.594 41.340 42.059 -0.208 0.000 0.896 377 L HN 0.402 nan 8.230 nan 0.000 0.433 378 E N -0.840 119.485 120.200 0.208 0.000 2.072 378 E HA -0.250 4.044 4.350 -0.095 0.000 0.191 378 E C 2.039 178.745 176.600 0.176 0.000 0.985 378 E CA 1.231 57.739 56.400 0.180 0.000 0.801 378 E CB -0.186 29.588 29.700 0.123 0.000 0.750 378 E HN 0.432 nan 8.360 nan 0.000 0.452 379 Y N 1.437 121.790 120.300 0.088 0.000 2.165 379 Y HA -0.243 4.250 4.550 -0.095 0.000 0.286 379 Y C 1.967 177.910 175.900 0.072 0.000 1.155 379 Y CA 1.454 59.596 58.100 0.070 0.000 1.164 379 Y CB -0.103 38.403 38.460 0.076 0.000 0.978 379 Y HN -0.043 nan 8.280 nan 0.000 0.513 380 I N 0.008 120.724 120.570 0.244 0.000 2.163 380 I HA -0.370 3.743 4.170 -0.095 0.000 0.243 380 I C 2.664 178.743 176.117 -0.064 0.000 1.085 380 I CA 1.399 62.780 61.300 0.136 0.000 1.347 380 I CB -0.685 37.509 38.000 0.324 0.000 1.044 380 I HN 0.371 nan 8.210 nan 0.000 0.408 381 A N 0.327 123.106 122.820 -0.068 0.000 1.898 381 A HA -0.233 4.030 4.320 -0.095 0.000 0.216 381 A C 2.245 179.721 177.584 -0.179 0.000 1.181 381 A CA 1.688 53.581 52.037 -0.240 0.000 0.620 381 A CB -0.438 18.414 19.000 -0.247 0.000 0.819 381 A HN 0.208 nan 8.150 nan 0.000 0.442 382 K N 1.008 121.326 120.400 -0.137 0.000 2.074 382 K HA -0.106 4.157 4.320 -0.095 0.000 0.209 382 K C 0.787 177.258 176.600 -0.216 0.000 1.048 382 K CA 1.883 58.078 56.287 -0.154 0.000 0.926 382 K CB -0.343 32.072 32.500 -0.143 0.000 0.713 382 K HN 0.528 nan 8.250 nan 0.000 0.444 383 N N 0.668 119.182 118.700 -0.310 0.000 2.273 383 N HA -0.034 4.649 4.740 -0.095 0.000 0.231 383 N C 0.487 175.842 175.510 -0.258 0.000 1.134 383 N CA 0.080 52.935 53.050 -0.325 0.000 0.856 383 N CB 0.753 38.919 38.487 -0.535 0.000 1.068 383 N HN 0.248 nan 8.380 nan 0.000 0.510 384 E N 1.922 121.989 120.200 -0.223 0.000 2.118 384 E HA -0.213 4.080 4.350 -0.095 0.000 0.195 384 E C 1.292 177.718 176.600 -0.291 0.000 0.992 384 E CA 1.455 57.727 56.400 -0.213 0.000 0.804 384 E CB -0.112 29.479 29.700 -0.181 0.000 0.741 384 E HN 0.215 nan 8.360 nan 0.000 0.458 385 D N -0.910 119.351 120.400 -0.231 0.000 2.182 385 D HA -0.153 4.430 4.640 -0.095 0.000 0.201 385 D C 1.413 177.481 176.300 -0.386 0.000 0.986 385 D CA 1.326 55.195 54.000 -0.218 0.000 0.847 385 D CB 0.132 40.870 40.800 -0.104 0.000 0.942 385 D HN 0.082 nan 8.370 nan 0.000 0.467 386 K N -0.897 119.296 120.400 -0.344 0.000 2.128 386 K HA 0.216 4.479 4.320 -0.095 0.000 0.202 386 K C 1.883 178.253 176.600 -0.384 0.000 1.050 386 K CA 0.518 56.633 56.287 -0.286 0.000 0.966 386 K CB 0.090 32.505 32.500 -0.141 0.000 0.759 386 K HN 0.140 nan 8.250 nan 0.000 0.454 387 L N -0.267 120.748 121.223 -0.347 0.000 2.354 387 L HA 0.091 4.374 4.340 -0.095 0.000 0.212 387 L C -0.205 176.624 176.870 -0.068 0.000 1.091 387 L CA 0.015 54.776 54.840 -0.133 0.000 0.828 387 L CB -0.350 41.691 42.059 -0.029 0.000 0.973 387 L HN 0.384 nan 8.230 nan 0.000 0.461 388 H N 0.065 119.148 119.070 0.022 0.000 2.626 388 H HA -0.178 4.321 4.556 -0.095 0.000 0.317 388 H C 1.057 176.424 175.328 0.065 0.000 1.140 388 H CA 0.543 56.609 56.048 0.029 0.000 1.134 388 H CB -1.719 28.061 29.762 0.029 0.000 1.486 388 H HN 0.370 nan 8.280 nan 0.000 0.417 389 L N -0.555 120.759 121.223 0.151 0.000 2.529 389 L HA 0.007 4.290 4.340 -0.095 0.000 0.223 389 L C 2.490 179.550 176.870 0.316 0.000 1.113 389 L CA 0.046 55.014 54.840 0.214 0.000 0.861 389 L CB -0.073 42.129 42.059 0.237 0.000 1.012 389 L HN 0.194 nan 8.230 nan 0.000 0.461 390 M N 0.118 119.834 119.600 0.193 0.000 2.159 390 M HA -0.210 4.213 4.480 -0.095 0.000 0.263 390 M C 2.109 178.561 176.300 0.253 0.000 1.063 390 M CA 1.678 57.064 55.300 0.145 0.000 1.110 390 M CB -0.867 31.660 32.600 -0.123 0.000 1.374 390 M HN 0.389 nan 8.290 nan 0.000 0.411 391 E N 0.149 120.455 120.200 0.176 0.000 2.409 391 E HA -0.134 4.159 4.350 -0.095 0.000 0.198 391 E C 1.469 178.169 176.600 0.166 0.000 1.024 391 E CA 1.628 58.115 56.400 0.145 0.000 0.861 391 E CB -0.600 29.159 29.700 0.099 0.000 0.788 391 E HN 0.594 nan 8.360 nan 0.000 0.521 392 T N -1.512 113.163 114.554 0.201 0.000 3.067 392 T HA 0.017 4.310 4.350 -0.095 0.000 0.261 392 T C 0.492 175.229 174.700 0.062 0.000 1.110 392 T CA -0.224 61.932 62.100 0.094 0.000 1.113 392 T CB -0.519 68.357 68.868 0.012 0.000 0.917 392 T HN 0.074 nan 8.240 nan 0.000 0.499 393 F N 2.728 122.715 119.950 0.062 0.000 2.471 393 F HA 0.393 4.864 4.527 -0.093 0.000 0.353 393 F C -1.994 173.834 175.800 0.047 0.000 1.113 393 F CA -2.674 55.363 58.000 0.062 0.000 1.262 393 F CB 0.334 39.393 39.000 0.099 0.000 1.146 393 F HN -0.059 nan 8.300 nan 0.000 0.578 394 P HA 0.099 nan 4.420 nan 0.000 0.269 394 P C -0.714 176.670 177.300 0.140 0.000 1.217 394 P CA 0.324 63.494 63.100 0.116 0.000 0.783 394 P CB 0.543 32.290 31.700 0.078 0.000 0.898 395 I N 0.730 121.354 120.570 0.090 0.000 2.466 395 I HA 0.403 4.516 4.170 -0.095 0.000 0.289 395 I C 0.093 176.238 176.117 0.046 0.000 1.026 395 I CA -1.145 60.201 61.300 0.077 0.000 1.078 395 I CB 1.903 39.943 38.000 0.066 0.000 1.249 395 I HN 0.255 nan 8.210 nan 0.000 0.429 396 A N 4.369 127.210 122.820 0.035 0.000 2.545 396 A HA 0.433 4.696 4.320 -0.095 0.000 0.253 396 A C 1.330 178.917 177.584 0.004 0.000 1.074 396 A CA 0.880 52.922 52.037 0.009 0.000 0.760 396 A CB -0.560 18.432 19.000 -0.014 0.000 1.005 396 A HN 1.361 nan 8.150 nan 0.000 0.506 397 G N 1.046 109.846 108.800 0.000 0.000 2.179 397 G HA2 -0.258 3.645 3.960 -0.095 0.000 0.260 397 G HA3 -0.258 3.645 3.960 -0.095 0.000 0.260 397 G C 0.705 175.608 174.900 0.004 0.000 0.977 397 G CA 0.805 45.904 45.100 -0.003 0.000 0.641 397 G HN 1.304 nan 8.290 nan 0.000 0.533 398 V N 0.318 120.239 119.914 0.012 0.000 3.001 398 V HA 0.380 4.443 4.120 -0.095 0.000 0.228 398 V C 0.876 176.980 176.094 0.017 0.000 1.204 398 V CA 1.707 64.016 62.300 0.015 0.000 1.247 398 V CB 0.467 32.303 31.823 0.022 0.000 1.093 398 V HN 0.691 nan 8.190 nan 0.000 0.504 399 D N -1.624 118.790 120.400 0.024 0.000 2.744 399 D HA 0.541 5.124 4.640 -0.095 0.000 0.304 399 D C 0.458 176.773 176.300 0.025 0.000 1.179 399 D CA 0.137 54.151 54.000 0.024 0.000 1.024 399 D CB 1.087 41.904 40.800 0.028 0.000 1.453 399 D HN 0.613 nan 8.370 nan 0.000 0.529 400 G N -0.537 108.274 108.800 0.019 0.000 2.575 400 G HA2 -0.237 3.666 3.960 -0.095 0.000 0.267 400 G HA3 -0.237 3.666 3.960 -0.095 0.000 0.267 400 G C 0.841 175.744 174.900 0.006 0.000 1.264 400 G CA 1.302 46.410 45.100 0.013 0.000 0.935 400 G HN 1.387 nan 8.290 nan 0.000 0.568 401 T N -0.872 113.683 114.554 0.001 0.000 3.148 401 T HA 0.317 4.610 4.350 -0.095 0.000 0.253 401 T C 1.903 176.604 174.700 0.002 0.000 1.134 401 T CA 1.568 63.664 62.100 -0.007 0.000 1.051 401 T CB -0.268 68.589 68.868 -0.018 0.000 0.959 401 T HN 1.486 nan 8.240 nan 0.000 0.525 402 I N -1.028 119.550 120.570 0.013 0.000 3.936 402 I HA 0.388 4.501 4.170 -0.095 0.000 0.330 402 I C 1.724 177.845 176.117 0.007 0.000 1.509 402 I CA -0.418 60.889 61.300 0.012 0.000 1.126 402 I CB -0.004 38.008 38.000 0.019 0.000 1.115 402 I HN 0.117 nan 8.210 nan 0.000 0.424 403 S N 0.898 116.602 115.700 0.006 0.000 2.442 403 S HA -0.010 4.403 4.470 -0.095 0.000 0.236 403 S C 1.554 176.153 174.600 -0.003 0.000 1.007 403 S CA 1.068 59.270 58.200 0.004 0.000 0.965 403 S CB -0.475 62.728 63.200 0.004 0.000 0.773 403 S HN 0.636 nan 8.310 nan 0.000 0.504 404 G N 0.339 109.135 108.800 -0.006 0.000 3.839 404 G HA2 0.324 4.227 3.960 -0.095 0.000 0.286 404 G HA3 0.324 4.227 3.960 -0.095 0.000 0.286 404 G C 0.025 174.917 174.900 -0.012 0.000 1.005 404 G CA -0.864 44.230 45.100 -0.011 0.000 0.824 404 G HN 0.397 nan 8.290 nan 0.000 0.489 405 R N 0.983 121.477 120.500 -0.010 0.000 2.446 405 R HA 0.292 4.576 4.340 -0.095 0.000 0.314 405 R C 1.835 178.128 176.300 -0.013 0.000 1.003 405 R CA 0.712 56.806 56.100 -0.010 0.000 1.018 405 R CB 0.429 30.726 30.300 -0.006 0.000 0.945 405 R HN 0.067 nan 8.270 nan 0.000 0.419 406 G N 3.157 111.949 108.800 -0.013 0.000 2.505 406 G HA2 -0.321 3.582 3.960 -0.095 0.000 0.220 406 G HA3 -0.321 3.582 3.960 -0.095 0.000 0.220 406 G C 1.152 176.048 174.900 -0.006 0.000 1.145 406 G CA 0.844 45.937 45.100 -0.012 0.000 0.761 406 G HN 0.754 nan 8.290 nan 0.000 0.571 407 G N -0.130 108.674 108.800 0.007 0.000 2.650 407 G HA2 0.170 4.074 3.960 -0.095 0.000 0.214 407 G HA3 0.170 4.074 3.960 -0.095 0.000 0.214 407 G C 1.366 176.269 174.900 0.005 0.000 1.136 407 G CA 0.154 45.267 45.100 0.020 0.000 0.789 407 G HN 0.445 nan 8.290 nan 0.000 0.536 408 L N 0.022 121.234 121.223 -0.018 0.000 2.728 408 L HA 0.457 4.740 4.340 -0.095 0.000 0.238 408 L C 1.699 178.545 176.870 -0.041 0.000 1.143 408 L CA -0.065 54.748 54.840 -0.044 0.000 0.937 408 L CB 0.440 42.456 42.059 -0.073 0.000 1.225 408 L HN 0.112 nan 8.230 nan 0.000 0.507 409 I N -0.897 119.654 120.570 -0.032 0.000 3.860 409 I HA 0.080 4.193 4.170 -0.095 0.000 0.319 409 I C 0.363 176.460 176.117 -0.034 0.000 1.279 409 I CA 0.361 61.644 61.300 -0.029 0.000 1.220 409 I CB 0.549 38.536 38.000 -0.022 0.000 1.027 409 I HN 0.149 nan 8.210 nan 0.000 0.428 410 S N 0.682 116.356 115.700 -0.044 0.000 2.621 410 S HA 0.485 4.898 4.470 -0.095 0.000 0.302 410 S C -2.419 172.133 174.600 -0.079 0.000 1.093 410 S CA -1.110 57.059 58.200 -0.053 0.000 1.017 410 S CB 1.634 64.805 63.200 -0.049 0.000 1.077 410 S HN -0.106 nan 8.310 nan 0.000 0.517 411 P HA 0.153 nan 4.420 nan 0.000 0.270 411 P C -1.962 175.225 177.300 -0.188 0.000 1.223 411 P CA -0.968 62.054 63.100 -0.132 0.000 0.785 411 P CB -0.052 31.588 31.700 -0.100 0.000 0.923 412 P HA 0.097 nan 4.420 nan 0.000 0.255 412 P C 0.450 177.536 177.300 -0.358 0.000 1.357 412 P CA 0.602 63.410 63.100 -0.488 0.000 0.839 412 P CB 0.035 30.999 31.700 -1.226 0.000 1.356 413 L N -1.349 119.748 121.223 -0.209 0.000 2.357 413 L HA 0.140 4.424 4.340 -0.095 0.000 0.211 413 L C 1.403 178.233 176.870 -0.067 0.000 1.075 413 L CA 0.037 54.807 54.840 -0.116 0.000 0.830 413 L CB -0.407 41.602 42.059 -0.084 0.000 0.996 413 L HN -0.175 nan 8.230 nan 0.000 0.467 414 V N 1.920 121.794 119.914 -0.066 0.000 2.788 414 V HA -0.066 3.998 4.120 -0.095 0.000 0.307 414 V C 0.995 177.077 176.094 -0.021 0.000 1.069 414 V CA 0.316 62.593 62.300 -0.038 0.000 1.173 414 V CB 0.456 32.258 31.823 -0.036 0.000 0.925 414 V HN 0.565 nan 8.190 nan 0.000 0.492 415 K N 2.501 122.899 120.400 -0.004 0.000 3.363 415 K HA -0.264 3.999 4.320 -0.095 0.000 0.313 415 K C 0.849 177.462 176.600 0.022 0.000 1.259 415 K CA 1.376 57.669 56.287 0.011 0.000 0.942 415 K CB -1.175 31.329 32.500 0.006 0.000 1.229 415 K HN 0.867 nan 8.250 nan 0.000 0.440 416 N N 0.382 119.096 118.700 0.024 0.000 2.782 416 N HA 0.003 4.686 4.740 -0.095 0.000 0.244 416 N C -0.190 175.366 175.510 0.076 0.000 1.029 416 N CA 0.476 53.558 53.050 0.054 0.000 0.999 416 N CB 0.625 39.146 38.487 0.057 0.000 1.634 416 N HN -0.054 nan 8.380 nan 0.000 0.478 417 V N 3.901 123.850 119.914 0.058 0.000 2.509 417 V HA 0.095 4.159 4.120 -0.095 0.000 0.297 417 V C 0.619 176.768 176.094 0.093 0.000 1.014 417 V CA 0.115 62.462 62.300 0.080 0.000 1.127 417 V CB -0.561 31.237 31.823 -0.041 0.000 0.925 417 V HN 0.311 nan 8.190 nan 0.000 0.480 418 I N 2.857 123.507 120.570 0.134 0.000 2.441 418 I HA 0.976 5.090 4.170 -0.095 0.000 0.295 418 I C -0.257 175.953 176.117 0.156 0.000 0.994 418 I CA -0.632 60.753 61.300 0.142 0.000 1.144 418 I CB 1.998 40.075 38.000 0.128 0.000 1.314 418 I HN 0.622 nan 8.210 nan 0.000 0.445 419 A N 4.531 127.510 122.820 0.266 0.000 2.555 419 A HA 0.540 4.804 4.320 -0.095 0.000 0.297 419 A C -1.171 176.589 177.584 0.294 0.000 1.060 419 A CA -0.821 51.382 52.037 0.276 0.000 0.710 419 A CB 1.510 20.627 19.000 0.196 0.000 1.282 419 A HN 0.753 nan 8.150 nan 0.000 0.399 420 K N 1.667 122.236 120.400 0.281 0.000 2.379 420 K HA 0.476 4.740 4.320 -0.095 0.000 0.284 420 K C 0.586 177.219 176.600 0.055 0.000 1.044 420 K CA 0.726 57.036 56.287 0.040 0.000 0.974 420 K CB 0.297 32.741 32.500 -0.092 0.000 0.962 420 K HN 0.848 nan 8.250 nan 0.000 0.474 421 T N 0.619 115.186 114.554 0.021 0.000 2.899 421 T HA 0.713 5.006 4.350 -0.095 0.000 0.284 421 T C 0.331 175.020 174.700 -0.020 0.000 1.004 421 T CA -0.734 61.380 62.100 0.024 0.000 1.043 421 T CB 1.625 70.498 68.868 0.007 0.000 1.013 421 T HN 0.531 nan 8.240 nan 0.000 0.518 422 G N 0.171 108.955 108.800 -0.025 0.000 2.740 422 G HA2 0.556 4.459 3.960 -0.095 0.000 0.296 422 G HA3 0.556 4.459 3.960 -0.095 0.000 0.296 422 G C -1.265 173.528 174.900 -0.177 0.000 1.439 422 G CA -0.777 44.259 45.100 -0.106 0.000 1.066 422 G HN 0.787 nan 8.290 nan 0.000 0.527 423 S N 0.565 116.105 115.700 -0.267 0.000 2.571 423 S HA 0.792 5.205 4.470 -0.095 0.000 0.284 423 S C -0.512 173.823 174.600 -0.442 0.000 1.128 423 S CA -0.490 57.461 58.200 -0.415 0.000 0.970 423 S CB 1.458 64.461 63.200 -0.329 0.000 1.039 423 S HN 0.596 nan 8.310 nan 0.000 0.485 424 L N 1.060 121.977 121.223 -0.509 0.000 2.389 424 L HA 0.575 4.859 4.340 -0.095 0.000 0.249 424 L C -0.321 176.313 176.870 -0.394 0.000 1.083 424 L CA -1.213 53.381 54.840 -0.410 0.000 0.876 424 L CB 1.217 43.082 42.059 -0.324 0.000 1.489 424 L HN 0.475 nan 8.230 nan 0.000 0.412 425 K N 0.557 120.795 120.400 -0.269 0.000 2.466 425 K HA 0.175 4.438 4.320 -0.095 0.000 0.278 425 K C 0.907 177.419 176.600 -0.148 0.000 1.048 425 K CA 1.293 57.476 56.287 -0.173 0.000 1.088 425 K CB -0.064 32.367 32.500 -0.115 0.000 0.884 425 K HN 0.783 nan 8.250 nan 0.000 0.478 426 G N 2.098 110.853 108.800 -0.076 0.000 2.179 426 G HA2 -0.240 3.663 3.960 -0.095 0.000 0.260 426 G HA3 -0.240 3.663 3.960 -0.095 0.000 0.260 426 G C -0.274 174.587 174.900 -0.065 0.000 0.977 426 G CA 0.185 45.300 45.100 0.025 0.000 0.641 426 G HN 0.539 nan 8.290 nan 0.000 0.533 427 V N 0.399 120.062 119.914 -0.419 0.000 2.531 427 V HA 0.666 4.729 4.120 -0.095 0.000 0.301 427 V C -1.004 174.574 176.094 -0.860 0.000 1.034 427 V CA -0.914 61.140 62.300 -0.411 0.000 0.865 427 V CB 1.612 33.242 31.823 -0.321 0.000 0.995 427 V HN 0.256 nan 8.190 nan 0.000 0.424 428 Y N 3.701 123.933 120.300 -0.113 0.000 2.402 428 Y HA 0.559 5.051 4.550 -0.097 0.000 0.325 428 Y C 0.182 176.100 175.900 0.030 0.000 1.009 428 Y CA -0.779 57.256 58.100 -0.108 0.000 1.278 428 Y CB 1.385 39.703 38.460 -0.235 0.000 1.105 428 Y HN 0.577 nan 8.280 nan 0.000 0.476 429 N N 3.171 121.950 118.700 0.133 0.000 2.362 429 N HA 0.725 5.408 4.740 -0.095 0.000 0.299 429 N C -1.352 174.303 175.510 0.242 0.000 1.170 429 N CA -0.703 52.497 53.050 0.249 0.000 0.825 429 N CB 2.330 40.965 38.487 0.248 0.000 1.299 429 N HN 0.492 nan 8.380 nan 0.000 0.502 430 L N 0.424 121.837 121.223 0.316 0.000 2.455 430 L HA 0.794 5.077 4.340 -0.095 0.000 0.264 430 L C -1.031 176.013 176.870 0.290 0.000 0.968 430 L CA -0.889 54.125 54.840 0.291 0.000 0.827 430 L CB 2.151 44.418 42.059 0.346 0.000 1.317 430 L HN 0.607 nan 8.230 nan 0.000 0.407 431 A N 1.823 124.719 122.820 0.126 0.000 2.381 431 A HA 0.959 5.222 4.320 -0.095 0.000 0.299 431 A C -0.243 177.112 177.584 -0.382 0.000 1.049 431 A CA 0.272 52.232 52.037 -0.128 0.000 0.715 431 A CB 1.755 20.726 19.000 -0.049 0.000 1.222 431 A HN 0.904 nan 8.150 nan 0.000 0.428 432 G N 0.502 108.563 108.800 -1.231 0.000 2.552 432 G HA2 0.552 4.455 3.960 -0.095 0.000 0.137 432 G HA3 0.552 4.455 3.960 -0.095 0.000 0.137 432 G C -1.490 172.205 174.900 -2.007 0.000 1.135 432 G CA -0.297 43.974 45.100 -1.382 0.000 1.047 432 G HN 0.844 nan 8.290 nan 0.000 0.501 433 F N 0.441 119.970 119.950 -0.701 0.000 2.645 433 F HA 0.839 5.309 4.527 -0.096 0.000 0.310 433 F C 0.350 176.208 175.800 0.096 0.000 1.102 433 F CA -0.760 57.067 58.000 -0.289 0.000 0.952 433 F CB 2.458 41.265 39.000 -0.321 0.000 1.326 433 F HN 0.770 nan 8.300 nan 0.000 0.456 434 M N -0.856 118.976 119.600 0.387 0.000 2.924 434 M HA 0.721 5.144 4.480 -0.095 0.000 0.271 434 M C -1.705 174.726 176.300 0.218 0.000 1.280 434 M CA -0.734 54.741 55.300 0.292 0.000 0.813 434 M CB 2.290 35.080 32.600 0.317 0.000 1.658 434 M HN 0.360 nan 8.290 nan 0.000 0.467 435 T N 2.389 117.059 114.554 0.193 0.000 2.771 435 T HA 0.429 4.722 4.350 -0.095 0.000 0.281 435 T C -0.292 174.497 174.700 0.148 0.000 0.982 435 T CA -0.658 61.527 62.100 0.141 0.000 0.978 435 T CB 0.736 69.675 68.868 0.119 0.000 0.930 435 T HN 0.763 nan 8.240 nan 0.000 0.447 436 N N 1.978 120.677 118.700 -0.001 0.000 2.418 436 N HA 0.361 5.045 4.740 -0.095 0.000 0.283 436 N C 1.227 176.412 175.510 -0.541 0.000 1.267 436 N CA -0.587 52.299 53.050 -0.274 0.000 0.975 436 N CB 0.121 38.497 38.487 -0.186 0.000 1.167 436 N HN 0.468 nan 8.380 nan 0.000 0.581 437 A N -0.882 121.358 122.820 -0.968 0.000 2.248 437 A HA -0.004 4.259 4.320 -0.095 0.000 0.210 437 A C 1.432 178.870 177.584 -0.244 0.000 1.174 437 A CA 0.533 52.160 52.037 -0.684 0.000 0.750 437 A CB -0.555 18.109 19.000 -0.560 0.000 0.780 437 A HN 0.645 nan 8.150 nan 0.000 0.478 438 R N -1.295 119.087 120.500 -0.196 0.000 2.468 438 R HA 0.245 4.528 4.340 -0.095 0.000 0.280 438 R C 1.080 177.346 176.300 -0.057 0.000 0.963 438 R CA 0.378 56.420 56.100 -0.098 0.000 1.083 438 R CB 0.104 30.353 30.300 -0.084 0.000 1.200 438 R HN 0.527 nan 8.270 nan 0.000 0.541 439 G N 1.975 110.745 108.800 -0.049 0.000 2.203 439 G HA2 -0.330 3.573 3.960 -0.095 0.000 0.263 439 G HA3 -0.330 3.573 3.960 -0.095 0.000 0.263 439 G C -0.176 174.718 174.900 -0.010 0.000 1.012 439 G CA 0.491 45.584 45.100 -0.011 0.000 0.749 439 G HN 0.427 nan 8.290 nan 0.000 0.512 440 E N -0.366 119.823 120.200 -0.018 0.000 2.318 440 E HA 0.484 4.777 4.350 -0.095 0.000 0.265 440 E C 0.359 176.974 176.600 0.024 0.000 1.069 440 E CA -0.654 55.745 56.400 -0.001 0.000 0.893 440 E CB 1.117 30.816 29.700 -0.002 0.000 1.076 440 E HN 0.235 nan 8.360 nan 0.000 0.414 441 K N 1.303 121.722 120.400 0.032 0.000 2.172 441 K HA 0.311 4.574 4.320 -0.095 0.000 0.276 441 K C -1.298 175.366 176.600 0.107 0.000 1.013 441 K CA -0.431 55.894 56.287 0.064 0.000 0.913 441 K CB 0.935 33.450 32.500 0.025 0.000 1.055 441 K HN 0.208 nan 8.250 nan 0.000 0.461 442 V N 3.512 123.526 119.914 0.167 0.000 2.378 442 V HA 0.423 4.487 4.120 -0.095 0.000 0.288 442 V C -0.273 175.962 176.094 0.236 0.000 1.016 442 V CA -0.892 61.522 62.300 0.190 0.000 0.840 442 V CB 1.221 33.164 31.823 0.200 0.000 0.994 442 V HN 0.947 nan 8.190 nan 0.000 0.431 443 A N 5.679 128.584 122.820 0.141 0.000 2.304 443 A HA 0.999 5.262 4.320 -0.095 0.000 0.301 443 A C -0.761 176.777 177.584 -0.075 0.000 1.132 443 A CA -0.275 51.692 52.037 -0.116 0.000 0.819 443 A CB 0.673 19.622 19.000 -0.085 0.000 1.094 443 A HN 1.159 nan 8.150 nan 0.000 0.492 444 F N -0.724 119.097 119.950 -0.215 0.000 2.654 444 F HA 0.698 5.167 4.527 -0.096 0.000 0.308 444 F C -1.374 174.345 175.800 -0.134 0.000 1.108 444 F CA -1.346 56.594 58.000 -0.100 0.000 0.957 444 F CB 1.059 40.085 39.000 0.043 0.000 1.309 444 F HN 0.337 nan 8.300 nan 0.000 0.446 445 V N 2.483 122.468 119.914 0.119 0.000 2.638 445 V HA 0.521 4.584 4.120 -0.095 0.000 0.306 445 V C -1.147 174.962 176.094 0.024 0.000 1.052 445 V CA -0.575 61.692 62.300 -0.054 0.000 0.885 445 V CB 1.666 33.270 31.823 -0.366 0.000 0.999 445 V HN 0.952 nan 8.190 nan 0.000 0.424 446 Q N 4.097 123.978 119.800 0.135 0.000 2.327 446 Q HA 0.581 4.864 4.340 -0.095 0.000 0.270 446 Q C -2.266 173.908 176.000 0.290 0.000 1.022 446 Q CA -0.511 55.423 55.803 0.218 0.000 0.773 446 Q CB 1.533 30.518 28.738 0.412 0.000 1.251 446 Q HN 0.560 nan 8.270 nan 0.000 0.457 447 F N 4.374 124.436 119.950 0.186 0.000 2.477 447 F HA 0.555 5.025 4.527 -0.095 0.000 0.335 447 F C -0.170 175.702 175.800 0.120 0.000 1.130 447 F CA -1.222 56.858 58.000 0.132 0.000 0.948 447 F CB 1.384 40.453 39.000 0.115 0.000 1.154 447 F HN 0.439 nan 8.300 nan 0.000 0.439 448 I N 4.349 125.090 120.570 0.284 0.000 2.418 448 I HA 0.374 4.487 4.170 -0.095 0.000 0.287 448 I C -0.622 175.582 176.117 0.144 0.000 1.008 448 I CA -0.512 60.899 61.300 0.185 0.000 1.104 448 I CB 1.632 39.726 38.000 0.157 0.000 1.264 448 I HN 0.468 nan 8.210 nan 0.000 0.438 449 N N 2.727 121.505 118.700 0.129 0.000 2.577 449 N HA 0.545 5.228 4.740 -0.095 0.000 0.285 449 N C 0.453 176.030 175.510 0.112 0.000 1.309 449 N CA 0.016 53.116 53.050 0.083 0.000 0.798 449 N CB 1.671 40.187 38.487 0.048 0.000 1.463 449 N HN 0.778 nan 8.380 nan 0.000 0.518 450 G N -0.226 108.625 108.800 0.087 0.000 2.225 450 G HA2 -0.296 3.607 3.960 -0.095 0.000 0.267 450 G HA3 -0.296 3.607 3.960 -0.095 0.000 0.267 450 G C -0.568 174.408 174.900 0.127 0.000 1.024 450 G CA 0.510 45.659 45.100 0.083 0.000 0.784 450 G HN 0.585 nan 8.290 nan 0.000 0.507 451 Y N 0.873 121.202 120.300 0.047 0.000 2.350 451 Y HA 0.563 5.057 4.550 -0.093 0.000 0.340 451 Y C 0.250 176.187 175.900 0.061 0.000 1.006 451 Y CA -0.065 58.077 58.100 0.070 0.000 1.166 451 Y CB 1.381 39.955 38.460 0.191 0.000 1.168 451 Y HN 0.333 nan 8.280 nan 0.000 0.502 452 S N 3.702 119.376 115.700 -0.043 0.000 2.603 452 S HA 0.306 4.719 4.470 -0.095 0.000 0.274 452 S C -0.006 174.527 174.600 -0.111 0.000 1.168 452 S CA -0.001 58.206 58.200 0.012 0.000 0.963 452 S CB 0.889 64.094 63.200 0.009 0.000 1.078 452 S HN 0.863 nan 8.310 nan 0.000 0.477 453 T N 1.076 115.597 114.554 -0.054 0.000 3.058 453 T HA 0.499 4.792 4.350 -0.095 0.000 0.278 453 T C 0.945 175.621 174.700 -0.039 0.000 0.974 453 T CA 0.550 62.598 62.100 -0.086 0.000 0.893 453 T CB 0.519 69.334 68.868 -0.088 0.000 1.138 453 T HN 0.792 nan 8.240 nan 0.000 0.529 454 G N 1.554 110.343 108.800 -0.017 0.000 2.830 454 G HA2 0.569 4.472 3.960 -0.095 0.000 0.177 454 G HA3 0.569 4.472 3.960 -0.095 0.000 0.177 454 G C -1.276 173.610 174.900 -0.022 0.000 1.649 454 G CA 0.274 45.361 45.100 -0.022 0.000 0.867 454 G HN 0.582 nan 8.290 nan 0.000 0.780 455 D N -0.754 119.634 120.400 -0.020 0.000 2.851 455 D HA 0.230 4.813 4.640 -0.095 0.000 0.339 455 D C -1.006 175.280 176.300 -0.024 0.000 1.347 455 D CA -0.720 53.265 54.000 -0.025 0.000 0.888 455 D CB 0.733 41.510 40.800 -0.040 0.000 1.431 455 D HN 0.236 nan 8.370 nan 0.000 0.509 456 L N 0.747 121.952 121.223 -0.030 0.000 2.562 456 L HA 0.398 4.682 4.340 -0.095 0.000 0.271 456 L C 1.371 178.213 176.870 -0.046 0.000 1.167 456 L CA 1.950 56.769 54.840 -0.035 0.000 0.917 456 L CB -1.106 40.932 42.059 -0.035 0.000 1.187 456 L HN 0.889 nan 8.230 nan 0.000 0.482 457 E N 1.340 121.514 120.200 -0.044 0.000 3.293 457 E HA -0.172 4.122 4.350 -0.095 0.000 0.316 457 E C 0.268 176.840 176.600 -0.048 0.000 0.881 457 E CA 0.710 57.081 56.400 -0.049 0.000 1.096 457 E CB -2.237 27.428 29.700 -0.057 0.000 1.543 457 E HN 0.525 nan 8.360 nan 0.000 0.406 458 S N 0.780 116.458 115.700 -0.036 0.000 2.498 458 S HA 0.508 4.921 4.470 -0.095 0.000 0.324 458 S C 0.087 174.680 174.600 -0.012 0.000 1.071 458 S CA -0.579 57.603 58.200 -0.029 0.000 1.113 458 S CB 1.218 64.403 63.200 -0.025 0.000 0.976 458 S HN 0.464 nan 8.310 nan 0.000 0.462 459 K N 2.144 122.533 120.400 -0.018 0.000 2.530 459 K HA 0.031 4.294 4.320 -0.095 0.000 0.280 459 K C 0.139 176.746 176.600 0.011 0.000 1.004 459 K CA 0.453 56.735 56.287 -0.009 0.000 1.071 459 K CB 0.057 32.544 32.500 -0.023 0.000 0.876 459 K HN 0.391 nan 8.250 nan 0.000 0.487 460 T N 3.586 118.161 114.554 0.036 0.000 2.794 460 T HA 0.037 4.330 4.350 -0.095 0.000 0.296 460 T C 0.049 174.779 174.700 0.050 0.000 0.949 460 T CA -0.494 61.655 62.100 0.081 0.000 1.101 460 T CB 0.657 69.620 68.868 0.158 0.000 0.905 460 T HN 0.271 nan 8.240 nan 0.000 0.516 461 K N 3.216 123.653 120.400 0.062 0.000 2.395 461 K HA 0.037 4.300 4.320 -0.095 0.000 0.283 461 K C 0.876 177.516 176.600 0.067 0.000 1.068 461 K CA 0.475 56.784 56.287 0.037 0.000 1.039 461 K CB 0.102 32.610 32.500 0.013 0.000 0.924 461 K HN 0.480 nan 8.250 nan 0.000 0.468 462 R N 3.144 123.633 120.500 -0.019 0.000 2.300 462 R HA 0.119 4.402 4.340 -0.095 0.000 0.199 462 R C 1.587 177.870 176.300 -0.028 0.000 0.920 462 R CA 0.610 56.652 56.100 -0.096 0.000 1.046 462 R CB 0.132 30.322 30.300 -0.184 0.000 0.984 462 R HN 0.726 nan 8.270 nan 0.000 0.493 463 A N 2.443 125.263 122.820 0.001 0.000 1.917 463 A HA -0.106 4.157 4.320 -0.095 0.000 0.219 463 A C -0.508 177.096 177.584 0.034 0.000 1.182 463 A CA 1.250 53.292 52.037 0.008 0.000 0.633 463 A CB -1.185 17.815 19.000 0.000 0.000 0.819 463 A HN 0.145 nan 8.150 nan 0.000 0.448 464 P HA -0.070 nan 4.420 nan 0.000 0.221 464 P C 1.518 178.896 177.300 0.130 0.000 1.150 464 P CA 0.560 63.699 63.100 0.066 0.000 0.800 464 P CB -0.040 31.664 31.700 0.007 0.000 0.787 465 L N -0.558 120.748 121.223 0.138 0.000 2.072 465 L HA -0.091 4.192 4.340 -0.095 0.000 0.205 465 L C 2.158 179.098 176.870 0.117 0.000 1.079 465 L CA 1.694 56.597 54.840 0.105 0.000 0.752 465 L CB -1.145 40.822 42.059 -0.152 0.000 0.906 465 L HN -0.222 nan 8.230 nan 0.000 0.436 466 V N -0.232 119.712 119.914 0.049 0.000 2.287 466 V HA -0.368 3.696 4.120 -0.095 0.000 0.248 466 V C 2.609 178.740 176.094 0.063 0.000 1.053 466 V CA 2.212 64.537 62.300 0.042 0.000 1.027 466 V CB -0.664 31.165 31.823 0.009 0.000 0.646 466 V HN 0.645 nan 8.190 nan 0.000 0.447 467 Q N -0.927 118.914 119.800 0.070 0.000 2.079 467 Q HA -0.214 4.070 4.340 -0.095 0.000 0.200 467 Q C 2.072 178.121 176.000 0.081 0.000 0.974 467 Q CA 2.002 57.840 55.803 0.059 0.000 0.840 467 Q CB -0.275 28.494 28.738 0.051 0.000 0.898 467 Q HN 0.612 nan 8.270 nan 0.000 0.430 468 F N 1.345 121.285 119.950 -0.016 0.000 2.095 468 F HA -0.206 4.263 4.527 -0.095 0.000 0.298 468 F C 1.788 177.554 175.800 -0.057 0.000 1.104 468 F CA 2.090 60.066 58.000 -0.038 0.000 1.232 468 F CB -0.072 38.922 39.000 -0.009 0.000 0.987 468 F HN 0.140 nan 8.300 nan 0.000 0.475 469 E N -0.229 120.004 120.200 0.054 0.000 2.072 469 E HA -0.205 4.088 4.350 -0.095 0.000 0.190 469 E C 2.390 178.985 176.600 -0.009 0.000 0.982 469 E CA 0.826 57.240 56.400 0.024 0.000 0.803 469 E CB -0.275 29.585 29.700 0.267 0.000 0.755 469 E HN 0.358 nan 8.360 nan 0.000 0.453 470 R N 1.076 121.574 120.500 -0.004 0.000 2.080 470 R HA -0.186 4.097 4.340 -0.095 0.000 0.236 470 R C 1.839 178.079 176.300 -0.099 0.000 1.137 470 R CA 1.854 57.940 56.100 -0.022 0.000 0.943 470 R CB -0.168 30.120 30.300 -0.020 0.000 0.846 470 R HN 0.122 nan 8.270 nan 0.000 0.431 471 N N 1.067 119.671 118.700 -0.160 0.000 2.084 471 N HA -0.191 4.493 4.740 -0.095 0.000 0.190 471 N C 1.789 177.101 175.510 -0.330 0.000 1.030 471 N CA 1.189 54.116 53.050 -0.204 0.000 0.849 471 N CB -0.523 37.852 38.487 -0.186 0.000 1.012 471 N HN 0.207 nan 8.380 nan 0.000 0.423 472 L N 0.423 121.291 121.223 -0.592 0.000 2.012 472 L HA -0.151 4.132 4.340 -0.095 0.000 0.210 472 L C 1.807 178.247 176.870 -0.715 0.000 1.073 472 L CA 1.665 56.014 54.840 -0.818 0.000 0.748 472 L CB -0.915 40.342 42.059 -1.336 0.000 0.891 472 L HN 0.089 nan 8.230 nan 0.000 0.431 473 Y N -0.205 119.909 120.300 -0.310 0.000 2.263 473 Y HA -0.114 4.380 4.550 -0.093 0.000 0.292 473 Y C 2.426 178.262 175.900 -0.106 0.000 1.130 473 Y CA 1.487 59.434 58.100 -0.255 0.000 1.179 473 Y CB -0.967 37.317 38.460 -0.293 0.000 0.998 473 Y HN 0.333 nan 8.280 nan 0.000 0.532 474 N N 0.018 118.709 118.700 -0.015 0.000 2.061 474 N HA -0.182 4.501 4.740 -0.095 0.000 0.193 474 N C 1.723 177.265 175.510 0.054 0.000 1.030 474 N CA 1.594 54.659 53.050 0.024 0.000 0.856 474 N CB -0.094 38.377 38.487 -0.028 0.000 1.023 474 N HN 0.279 nan 8.380 nan 0.000 0.424 475 E N 0.405 120.572 120.200 -0.054 0.000 2.110 475 E HA -0.118 4.175 4.350 -0.095 0.000 0.193 475 E C 2.029 178.630 176.600 0.002 0.000 0.988 475 E CA 0.729 57.106 56.400 -0.038 0.000 0.804 475 E CB -0.180 29.444 29.700 -0.127 0.000 0.745 475 E HN 0.465 nan 8.360 nan 0.000 0.458 476 L N -0.175 121.016 121.223 -0.055 0.000 2.156 476 L HA -0.146 4.138 4.340 -0.095 0.000 0.208 476 L C 2.495 179.423 176.870 0.097 0.000 1.095 476 L CA 0.698 55.531 54.840 -0.012 0.000 0.770 476 L CB -0.454 41.569 42.059 -0.061 0.000 0.914 476 L HN 0.097 nan 8.230 nan 0.000 0.439 477 Y N 1.524 121.833 120.300 0.016 0.000 2.128 477 Y HA -0.284 4.209 4.550 -0.094 0.000 0.284 477 Y C 2.394 178.322 175.900 0.047 0.000 1.154 477 Y CA 1.769 59.891 58.100 0.037 0.000 1.149 477 Y CB 0.021 38.494 38.460 0.023 0.000 0.976 477 Y HN 0.055 nan 8.280 nan 0.000 0.505 478 K N -1.611 118.841 120.400 0.086 0.000 2.262 478 K HA -0.074 4.189 4.320 -0.095 0.000 0.200 478 K C 0.668 177.275 176.600 0.012 0.000 1.049 478 K CA 0.086 56.385 56.287 0.020 0.000 0.979 478 K CB -0.402 32.148 32.500 0.083 0.000 0.773 478 K HN 0.149 nan 8.250 nan 0.000 0.474 479 Y N 0.000 120.263 120.300 -0.062 0.000 2.660 479 Y HA 0.000 4.493 4.550 -0.094 0.000 0.201 479 Y CA 0.000 58.066 58.100 -0.056 0.000 1.940 479 Y CB 0.000 38.430 38.460 -0.049 0.000 1.050 479 Y HN 0.000 nan 8.280 nan 0.000 0.758