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 3eql_1_F DATA FIRST_RESID 74 DATA SEQUENCE KISTSDPVRQ YLHEIGQVPL LTLEEEVELA RKVEEGMEAI KKLSEITGLD DATA SEQUENCE PDLIREVVRA KILGSARVRH IPGLKETLDP KTVEEIDQKL KSLPKEHKRY DATA SEQUENCE LHIAREGEAA RQHLIEANLR LVVSIAKKYT GRGLSFLDLI QEGNQGLIRA DATA SEQUENCE VEKFEYKRRF KFSTYATWWI RQAINRAIAD QARTIRIPVH MVETINKLSR DATA SEQUENCE TARQLQQELG REPTYEEIAE AMGPGWDAKR VEETLKIAQE PVSLETPIGD DATA SEQUENCE EKDSFYGDFI PDEHLPSPVD AATQSLLSEE LEKALSKLSE REAMVLKLRK DATA SEQUENCE GLIDGXXXXX EEVGAFFGVT RERIRQIENK ALRKLKYHES RTRKLRDFLD 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 74 K HA 0.000 nan 4.320 nan 0.000 0.191 74 K C 0.000 176.589 176.600 -0.018 0.000 0.988 74 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 74 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 75 I N 3.550 124.107 120.570 -0.022 0.000 2.337 75 I HA 0.038 4.209 4.170 0.000 0.000 0.285 75 I C 1.119 177.218 176.117 -0.029 0.000 1.041 75 I CA -0.106 61.179 61.300 -0.025 0.000 1.199 75 I CB 1.469 39.451 38.000 -0.030 0.000 1.370 75 I HN 0.596 nan 8.210 nan 0.000 0.470 76 S N 2.069 117.756 115.700 -0.021 0.000 2.497 76 S HA -0.239 4.231 4.470 0.000 0.000 0.260 76 S C 1.404 175.994 174.600 -0.017 0.000 0.988 76 S CA 2.004 60.194 58.200 -0.016 0.000 0.967 76 S CB -0.627 62.575 63.200 0.002 0.000 0.741 76 S HN 0.717 nan 8.310 nan 0.000 0.521 77 T N 1.906 116.441 114.554 -0.033 0.000 2.901 77 T HA 0.010 4.360 4.350 0.000 0.000 0.252 77 T C 2.346 177.023 174.700 -0.039 0.000 1.035 77 T CA 1.126 63.204 62.100 -0.036 0.000 1.142 77 T CB -0.542 68.251 68.868 -0.126 0.000 0.869 77 T HN 0.777 nan 8.240 nan 0.000 0.442 78 S N 3.114 118.785 115.700 -0.048 0.000 2.356 78 S HA -0.208 4.262 4.470 0.000 0.000 0.223 78 S C 1.933 176.507 174.600 -0.043 0.000 1.032 78 S CA 1.554 59.733 58.200 -0.036 0.000 1.005 78 S CB -0.783 62.399 63.200 -0.031 0.000 0.867 78 S HN 0.740 nan 8.310 nan 0.000 0.449 79 D N 2.552 122.918 120.400 -0.057 0.000 2.219 79 D HA -0.033 4.607 4.640 0.000 0.000 0.205 79 D C -0.994 175.220 176.300 -0.142 0.000 0.970 79 D CA 0.785 54.737 54.000 -0.080 0.000 0.851 79 D CB -1.394 39.363 40.800 -0.071 0.000 0.943 79 D HN 0.330 nan 8.370 nan 0.000 0.488 80 P HA -0.031 nan 4.420 nan 0.000 0.215 80 P C 2.129 179.125 177.300 -0.507 0.000 1.157 80 P CA 0.581 63.450 63.100 -0.386 0.000 0.856 80 P CB 0.136 31.667 31.700 -0.283 0.000 0.786 81 V N 0.299 120.102 119.914 -0.184 0.000 2.255 81 V HA -0.286 3.834 4.120 0.000 0.000 0.247 81 V C 2.586 178.691 176.094 0.018 0.000 1.051 81 V CA 1.989 64.287 62.300 -0.002 0.000 1.018 81 V CB -1.010 30.860 31.823 0.077 0.000 0.641 81 V HN 0.056 nan 8.190 nan 0.000 0.445 82 R N -0.678 119.829 120.500 0.012 0.000 2.096 82 R HA -0.217 4.123 4.340 0.000 0.000 0.240 82 R C 2.496 178.846 176.300 0.085 0.000 1.139 82 R CA 1.933 58.105 56.100 0.119 0.000 0.952 82 R CB -0.280 30.051 30.300 0.052 0.000 0.854 82 R HN 0.580 nan 8.270 nan 0.000 0.436 83 Q N -0.490 119.237 119.800 -0.121 0.000 1.927 83 Q HA -0.235 4.106 4.340 0.000 0.000 0.210 83 Q C 2.092 178.080 176.000 -0.021 0.000 1.001 83 Q CA 2.545 58.247 55.803 -0.167 0.000 0.862 83 Q CB -0.410 28.148 28.738 -0.301 0.000 0.934 83 Q HN 0.561 nan 8.270 nan 0.000 0.420 84 Y N -0.494 119.853 120.300 0.080 0.000 2.395 84 Y HA 0.026 4.576 4.550 0.000 0.000 0.293 84 Y C 2.125 178.088 175.900 0.105 0.000 1.123 84 Y CA 0.160 58.310 58.100 0.085 0.000 1.227 84 Y CB -0.719 37.782 38.460 0.069 0.000 1.012 84 Y HN 0.023 nan 8.280 nan 0.000 0.552 85 L N -0.068 121.340 121.223 0.308 0.000 2.191 85 L HA -0.226 4.114 4.340 0.000 0.000 0.212 85 L C 2.544 179.513 176.870 0.165 0.000 1.103 85 L CA 1.455 56.425 54.840 0.217 0.000 0.769 85 L CB -0.649 41.510 42.059 0.166 0.000 0.908 85 L HN 0.474 nan 8.230 nan 0.000 0.438 86 H N -0.282 118.834 119.070 0.077 0.000 2.387 86 H HA -0.174 4.382 4.556 0.000 0.000 0.299 86 H C 2.032 177.397 175.328 0.062 0.000 1.090 86 H CA 1.611 57.691 56.048 0.053 0.000 1.332 86 H CB 0.412 30.193 29.762 0.032 0.000 1.386 86 H HN 0.443 nan 8.280 nan 0.000 0.516 87 E N 0.061 120.391 120.200 0.217 0.000 2.112 87 E HA -0.081 4.269 4.350 0.000 0.000 0.190 87 E C 2.160 178.831 176.600 0.119 0.000 0.979 87 E CA 0.443 56.938 56.400 0.158 0.000 0.814 87 E CB 0.217 30.016 29.700 0.165 0.000 0.762 87 E HN 0.361 nan 8.360 nan 0.000 0.460 88 I N 0.224 120.866 120.570 0.121 0.000 2.439 88 I HA -0.110 4.061 4.170 0.000 0.000 0.251 88 I C 2.393 178.544 176.117 0.056 0.000 1.139 88 I CA 1.120 62.469 61.300 0.082 0.000 1.438 88 I CB -0.403 37.646 38.000 0.081 0.000 1.085 88 I HN 0.085 nan 8.210 nan 0.000 0.427 89 G N -0.133 108.696 108.800 0.049 0.000 2.421 89 G HA2 -0.215 3.745 3.960 0.000 0.000 0.216 89 G HA3 -0.215 3.745 3.960 0.000 0.000 0.216 89 G C 1.658 176.568 174.900 0.015 0.000 1.171 89 G CA 0.400 45.509 45.100 0.015 0.000 0.775 89 G HN 0.378 nan 8.290 nan 0.000 0.543 90 Q N -0.529 119.291 119.800 0.033 0.000 2.172 90 Q HA 0.020 4.360 4.340 0.000 0.000 0.200 90 Q C 0.866 176.885 176.000 0.031 0.000 0.964 90 Q CA 0.861 56.686 55.803 0.035 0.000 0.855 90 Q CB 0.257 29.032 28.738 0.062 0.000 0.918 90 Q HN 0.443 nan 8.270 nan 0.000 0.444 91 V N 0.769 120.707 119.914 0.040 0.000 2.572 91 V HA 0.282 4.402 4.120 0.000 0.000 0.274 91 V C -2.569 173.538 176.094 0.022 0.000 1.075 91 V CA -1.702 60.614 62.300 0.026 0.000 1.237 91 V CB -0.027 31.818 31.823 0.037 0.000 1.517 91 V HN -0.007 nan 8.190 nan 0.000 0.616 92 P HA 0.197 nan 4.420 nan 0.000 0.268 92 P C -0.211 177.095 177.300 0.010 0.000 1.204 92 P CA 0.160 63.271 63.100 0.019 0.000 0.768 92 P CB 0.791 32.502 31.700 0.018 0.000 0.842 93 L N 3.926 125.156 121.223 0.011 0.000 2.281 93 L HA 0.237 4.577 4.340 0.000 0.000 0.285 93 L C 0.808 177.683 176.870 0.008 0.000 1.074 93 L CA -0.869 53.970 54.840 -0.000 0.000 0.817 93 L CB 0.371 42.424 42.059 -0.009 0.000 1.168 93 L HN 0.334 nan 8.230 nan 0.000 0.434 94 L N 3.792 125.015 121.223 0.000 0.000 2.640 94 L HA -0.153 4.187 4.340 0.000 0.000 0.280 94 L C 1.596 178.477 176.870 0.018 0.000 1.229 94 L CA 0.467 55.310 54.840 0.006 0.000 0.919 94 L CB 0.662 42.720 42.059 -0.002 0.000 1.168 94 L HN 0.788 nan 8.230 nan 0.000 0.496 95 T N 4.388 118.957 114.554 0.025 0.000 2.294 95 T HA -0.317 4.033 4.350 0.000 0.000 0.221 95 T C 1.547 176.276 174.700 0.048 0.000 1.526 95 T CA 2.333 64.456 62.100 0.038 0.000 1.180 95 T CB -0.341 68.546 68.868 0.030 0.000 0.859 95 T HN 0.518 nan 8.240 nan 0.000 0.400 96 L N 0.364 121.611 121.223 0.040 0.000 2.013 96 L HA 0.015 4.356 4.340 0.000 0.000 0.204 96 L C 2.759 179.657 176.870 0.046 0.000 1.081 96 L CA 1.334 56.204 54.840 0.051 0.000 0.751 96 L CB -0.883 41.197 42.059 0.034 0.000 0.901 96 L HN 0.326 nan 8.230 nan 0.000 0.440 97 E N 0.810 121.024 120.200 0.024 0.000 2.026 97 E HA -0.294 4.056 4.350 0.000 0.000 0.206 97 E C 2.105 178.704 176.600 -0.001 0.000 1.028 97 E CA 2.021 58.426 56.400 0.008 0.000 0.845 97 E CB -0.303 29.395 29.700 -0.003 0.000 0.772 97 E HN 0.471 nan 8.360 nan 0.000 0.462 98 E N 0.532 120.727 120.200 -0.008 0.000 2.118 98 E HA -0.223 4.127 4.350 0.000 0.000 0.195 98 E C 2.082 178.669 176.600 -0.022 0.000 0.992 98 E CA 1.232 57.617 56.400 -0.026 0.000 0.804 98 E CB -0.092 29.589 29.700 -0.031 0.000 0.741 98 E HN 0.353 nan 8.360 nan 0.000 0.458 99 E N 0.341 120.548 120.200 0.010 0.000 2.107 99 E HA -0.101 4.249 4.350 0.000 0.000 0.191 99 E C 2.262 178.900 176.600 0.063 0.000 0.982 99 E CA 0.592 57.010 56.400 0.031 0.000 0.809 99 E CB 0.067 29.818 29.700 0.085 0.000 0.756 99 E HN 0.050 nan 8.360 nan 0.000 0.459 100 V N 1.928 121.878 119.914 0.060 0.000 2.287 100 V HA -0.283 3.837 4.120 0.000 0.000 0.248 100 V C 2.184 178.221 176.094 -0.095 0.000 1.053 100 V CA 1.909 64.225 62.300 0.027 0.000 1.027 100 V CB -0.369 31.476 31.823 0.037 0.000 0.646 100 V HN 0.248 nan 8.190 nan 0.000 0.447 101 E N -0.252 119.901 120.200 -0.078 0.000 2.006 101 E HA -0.190 4.160 4.350 0.000 0.000 0.192 101 E C 2.273 178.803 176.600 -0.117 0.000 0.993 101 E CA 1.475 57.809 56.400 -0.110 0.000 0.808 101 E CB -0.260 29.392 29.700 -0.079 0.000 0.764 101 E HN 0.476 nan 8.360 nan 0.000 0.449 102 L N 0.758 121.933 121.223 -0.080 0.000 2.021 102 L HA -0.281 4.059 4.340 0.000 0.000 0.215 102 L C 2.650 179.479 176.870 -0.068 0.000 1.074 102 L CA 1.352 56.152 54.840 -0.066 0.000 0.760 102 L CB -0.651 41.371 42.059 -0.061 0.000 0.889 102 L HN 0.171 nan 8.230 nan 0.000 0.433 103 A N 0.961 123.752 122.820 -0.048 0.000 1.877 103 A HA -0.242 4.078 4.320 0.000 0.000 0.216 103 A C 2.386 179.872 177.584 -0.164 0.000 1.186 103 A CA 2.014 54.059 52.037 0.013 0.000 0.620 103 A CB -0.646 18.476 19.000 0.203 0.000 0.822 103 A HN 0.563 nan 8.150 nan 0.000 0.443 104 R N -0.145 120.074 120.500 -0.468 0.000 2.115 104 R HA -0.070 4.270 4.340 0.000 0.000 0.230 104 R C 1.799 177.935 176.300 -0.273 0.000 1.111 104 R CA 1.700 57.375 56.100 -0.709 0.000 0.976 104 R CB -0.393 29.339 30.300 -0.946 0.000 0.870 104 R HN 0.433 nan 8.270 nan 0.000 0.445 105 K N 0.758 121.050 120.400 -0.180 0.000 2.097 105 K HA -0.032 4.288 4.320 0.000 0.000 0.205 105 K C 2.052 178.623 176.600 -0.048 0.000 1.050 105 K CA 1.334 57.564 56.287 -0.095 0.000 0.938 105 K CB -0.019 32.439 32.500 -0.070 0.000 0.718 105 K HN -0.012 nan 8.250 nan 0.000 0.442 106 V N 1.626 121.520 119.914 -0.034 0.000 2.295 106 V HA -0.246 3.875 4.120 0.000 0.000 0.246 106 V C 2.163 178.274 176.094 0.029 0.000 1.049 106 V CA 1.780 64.086 62.300 0.010 0.000 1.024 106 V CB -0.317 31.529 31.823 0.037 0.000 0.648 106 V HN 0.340 nan 8.190 nan 0.000 0.447 107 E N -0.493 119.729 120.200 0.037 0.000 2.150 107 E HA -0.251 4.099 4.350 0.000 0.000 0.193 107 E C 2.192 178.825 176.600 0.054 0.000 0.985 107 E CA 1.056 57.500 56.400 0.074 0.000 0.814 107 E CB 0.034 29.823 29.700 0.148 0.000 0.752 107 E HN 0.518 nan 8.360 nan 0.000 0.466 108 E N -0.246 119.964 120.200 0.017 0.000 2.268 108 E HA -0.082 4.268 4.350 0.000 0.000 0.195 108 E C 1.726 178.337 176.600 0.018 0.000 0.995 108 E CA 1.109 57.513 56.400 0.006 0.000 0.836 108 E CB -0.353 29.321 29.700 -0.044 0.000 0.763 108 E HN 0.302 nan 8.360 nan 0.000 0.491 109 G N 0.750 109.563 108.800 0.021 0.000 2.404 109 G HA2 -0.284 3.676 3.960 0.000 0.000 0.215 109 G HA3 -0.284 3.676 3.960 0.000 0.000 0.215 109 G C 1.600 176.535 174.900 0.058 0.000 1.174 109 G CA 0.904 46.025 45.100 0.035 0.000 0.780 109 G HN 0.336 nan 8.290 nan 0.000 0.537 110 M N 0.430 120.064 119.600 0.057 0.000 2.163 110 M HA -0.159 4.321 4.480 0.000 0.000 0.258 110 M C 2.536 178.884 176.300 0.080 0.000 1.071 110 M CA 2.359 57.696 55.300 0.063 0.000 1.093 110 M CB -0.398 32.239 32.600 0.061 0.000 1.285 110 M HN 0.340 nan 8.290 nan 0.000 0.420 111 E N 0.224 120.479 120.200 0.092 0.000 2.086 111 E HA -0.248 4.103 4.350 0.000 0.000 0.200 111 E C 1.993 178.708 176.600 0.192 0.000 1.012 111 E CA 1.546 58.021 56.400 0.125 0.000 0.812 111 E CB -0.388 29.392 29.700 0.132 0.000 0.743 111 E HN 0.702 nan 8.360 nan 0.000 0.453 112 A N 1.412 124.364 122.820 0.221 0.000 1.859 112 A HA -0.240 4.080 4.320 0.000 0.000 0.217 112 A C 2.245 179.967 177.584 0.230 0.000 1.198 112 A CA 1.655 53.909 52.037 0.362 0.000 0.629 112 A CB -0.856 18.261 19.000 0.194 0.000 0.830 112 A HN 0.181 nan 8.150 nan 0.000 0.446 113 I N -0.593 120.055 120.570 0.130 0.000 2.151 113 I HA -0.333 3.837 4.170 0.000 0.000 0.243 113 I C 2.557 178.708 176.117 0.057 0.000 1.080 113 I CA 1.988 63.335 61.300 0.079 0.000 1.339 113 I CB -0.352 37.681 38.000 0.056 0.000 1.039 113 I HN 0.331 nan 8.210 nan 0.000 0.409 114 K N 0.863 121.300 120.400 0.060 0.000 2.057 114 K HA -0.159 4.161 4.320 0.000 0.000 0.207 114 K C 2.049 178.656 176.600 0.011 0.000 1.049 114 K CA 1.303 57.612 56.287 0.035 0.000 0.931 114 K CB -0.099 32.426 32.500 0.042 0.000 0.714 114 K HN 0.303 nan 8.250 nan 0.000 0.440 115 K N 0.691 121.100 120.400 0.014 0.000 2.288 115 K HA -0.033 4.287 4.320 0.000 0.000 0.201 115 K C 1.993 178.525 176.600 -0.112 0.000 1.048 115 K CA 0.652 56.891 56.287 -0.081 0.000 0.956 115 K CB 0.031 32.413 32.500 -0.196 0.000 0.746 115 K HN 0.112 nan 8.250 nan 0.000 0.461 116 L N 0.856 122.056 121.223 -0.040 0.000 2.072 116 L HA -0.153 4.187 4.340 0.000 0.000 0.205 116 L C 2.407 179.247 176.870 -0.050 0.000 1.079 116 L CA 1.181 55.998 54.840 -0.040 0.000 0.752 116 L CB -0.526 41.544 42.059 0.019 0.000 0.906 116 L HN 0.176 nan 8.230 nan 0.000 0.436 117 S N -0.491 115.193 115.700 -0.028 0.000 2.383 117 S HA -0.209 4.261 4.470 0.000 0.000 0.229 117 S C 1.689 176.263 174.600 -0.044 0.000 1.030 117 S CA 1.164 59.347 58.200 -0.028 0.000 1.002 117 S CB -0.393 62.800 63.200 -0.012 0.000 0.829 117 S HN 0.442 nan 8.310 nan 0.000 0.467 118 E N 1.203 121.371 120.200 -0.053 0.000 2.031 118 E HA -0.076 4.274 4.350 0.000 0.000 0.193 118 E C 1.887 178.434 176.600 -0.089 0.000 0.994 118 E CA 1.463 57.826 56.400 -0.062 0.000 0.800 118 E CB -0.329 29.331 29.700 -0.066 0.000 0.752 118 E HN 0.589 nan 8.360 nan 0.000 0.447 119 I N 0.396 120.886 120.570 -0.133 0.000 3.251 119 I HA -0.092 4.078 4.170 0.000 0.000 0.277 119 I C 1.587 177.609 176.117 -0.158 0.000 1.268 119 I CA 0.718 61.901 61.300 -0.195 0.000 1.449 119 I CB 0.196 37.977 38.000 -0.365 0.000 1.083 119 I HN 0.008 nan 8.210 nan 0.000 0.464 120 T N -0.584 113.905 114.554 -0.109 0.000 2.971 120 T HA 0.246 4.596 4.350 0.000 0.000 0.252 120 T C 1.601 176.267 174.700 -0.057 0.000 1.022 120 T CA 0.552 62.603 62.100 -0.081 0.000 0.980 120 T CB 0.762 69.592 68.868 -0.064 0.000 1.044 120 T HN 0.451 nan 8.240 nan 0.000 0.501 121 G N 1.542 110.311 108.800 -0.051 0.000 2.168 121 G HA2 -0.239 3.721 3.960 0.000 0.000 0.263 121 G HA3 -0.239 3.721 3.960 0.000 0.000 0.263 121 G C -0.043 174.840 174.900 -0.028 0.000 0.977 121 G CA 0.053 45.131 45.100 -0.037 0.000 0.659 121 G HN 0.476 nan 8.290 nan 0.000 0.533 122 L N 1.150 122.356 121.223 -0.028 0.000 2.343 122 L HA 0.538 4.878 4.340 0.000 0.000 0.275 122 L C 0.354 177.216 176.870 -0.014 0.000 1.056 122 L CA -0.558 54.270 54.840 -0.019 0.000 0.804 122 L CB 0.944 42.992 42.059 -0.019 0.000 1.203 122 L HN 0.228 nan 8.230 nan 0.000 0.440 123 D N 3.281 123.676 120.400 -0.008 0.000 2.368 123 D HA 0.075 4.715 4.640 0.000 0.000 0.240 123 D C -1.854 174.446 176.300 0.000 0.000 1.169 123 D CA -0.736 53.262 54.000 -0.003 0.000 0.906 123 D CB 0.267 41.066 40.800 -0.002 0.000 1.187 123 D HN 0.328 nan 8.370 nan 0.000 0.435 124 P HA -0.069 nan 4.420 nan 0.000 0.225 124 P C 0.326 177.633 177.300 0.011 0.000 1.156 124 P CA 0.746 63.853 63.100 0.011 0.000 0.787 124 P CB 0.234 31.943 31.700 0.015 0.000 0.802 125 D N -0.680 119.725 120.400 0.008 0.000 2.178 125 D HA -0.089 4.551 4.640 0.000 0.000 0.202 125 D C 1.593 177.897 176.300 0.005 0.000 0.974 125 D CA 1.018 55.022 54.000 0.007 0.000 0.841 125 D CB -0.401 40.403 40.800 0.006 0.000 0.953 125 D HN 0.171 nan 8.370 nan 0.000 0.478 126 L N 0.708 121.933 121.223 0.003 0.000 2.209 126 L HA 0.019 4.359 4.340 0.000 0.000 0.207 126 L C 2.440 179.313 176.870 0.004 0.000 1.094 126 L CA 0.626 55.468 54.840 0.002 0.000 0.790 126 L CB -0.244 41.814 42.059 -0.002 0.000 0.932 126 L HN 0.009 nan 8.230 nan 0.000 0.447 127 I N -1.064 119.510 120.570 0.006 0.000 2.333 127 I HA -0.212 3.958 4.170 0.000 0.000 0.246 127 I C 2.599 178.724 176.117 0.013 0.000 1.106 127 I CA 0.843 62.148 61.300 0.010 0.000 1.411 127 I CB -0.425 37.584 38.000 0.015 0.000 1.082 127 I HN 0.262 nan 8.210 nan 0.000 0.420 128 R N 0.860 121.369 120.500 0.014 0.000 2.081 128 R HA -0.158 4.182 4.340 0.000 0.000 0.235 128 R C 2.160 178.466 176.300 0.010 0.000 1.131 128 R CA 1.380 57.489 56.100 0.015 0.000 0.960 128 R CB 0.035 30.343 30.300 0.014 0.000 0.856 128 R HN 0.395 nan 8.270 nan 0.000 0.436 129 E N -0.519 119.686 120.200 0.008 0.000 2.158 129 E HA -0.096 4.254 4.350 0.000 0.000 0.191 129 E C 1.917 178.520 176.600 0.006 0.000 0.982 129 E CA 0.860 57.264 56.400 0.006 0.000 0.823 129 E CB 0.287 29.990 29.700 0.005 0.000 0.766 129 E HN 0.144 nan 8.360 nan 0.000 0.468 130 V N 0.852 120.769 119.914 0.006 0.000 2.453 130 V HA -0.163 3.957 4.120 0.000 0.000 0.247 130 V C 2.272 178.369 176.094 0.005 0.000 1.048 130 V CA 0.992 63.295 62.300 0.004 0.000 1.049 130 V CB -0.036 31.788 31.823 0.002 0.000 0.672 130 V HN 0.097 nan 8.190 nan 0.000 0.457 131 V N -0.250 119.668 119.914 0.008 0.000 2.667 131 V HA -0.142 3.978 4.120 0.000 0.000 0.252 131 V C 2.597 178.696 176.094 0.009 0.000 1.065 131 V CA 1.584 63.890 62.300 0.009 0.000 1.083 131 V CB -0.631 31.201 31.823 0.015 0.000 0.692 131 V HN 0.468 nan 8.190 nan 0.000 0.468 132 R N -0.021 120.484 120.500 0.007 0.000 2.092 132 R HA -0.067 4.274 4.340 0.000 0.000 0.231 132 R C 2.441 178.744 176.300 0.004 0.000 1.119 132 R CA 1.343 57.446 56.100 0.005 0.000 0.970 132 R CB -0.556 29.747 30.300 0.004 0.000 0.864 132 R HN 0.522 nan 8.270 nan 0.000 0.440 133 A N 1.667 124.491 122.820 0.006 0.000 1.865 133 A HA -0.228 4.093 4.320 0.000 0.000 0.217 133 A C 2.034 179.622 177.584 0.006 0.000 1.191 133 A CA 1.648 53.690 52.037 0.007 0.000 0.623 133 A CB -0.298 18.708 19.000 0.009 0.000 0.826 133 A HN 0.064 nan 8.150 nan 0.000 0.444 134 K N -0.824 119.579 120.400 0.006 0.000 2.148 134 K HA 0.079 4.399 4.320 0.000 0.000 0.204 134 K C 1.687 178.291 176.600 0.007 0.000 1.050 134 K CA 0.751 57.043 56.287 0.007 0.000 0.942 134 K CB -0.170 32.334 32.500 0.007 0.000 0.724 134 K HN 0.465 nan 8.250 nan 0.000 0.446 135 I N 0.347 120.920 120.570 0.005 0.000 2.585 135 I HA -0.067 4.103 4.170 0.000 0.000 0.254 135 I C 1.397 177.510 176.117 -0.007 0.000 1.129 135 I CA 0.960 62.261 61.300 0.002 0.000 1.455 135 I CB -0.162 37.840 38.000 0.004 0.000 1.111 135 I HN 0.067 nan 8.210 nan 0.000 0.433 136 L N -1.187 120.031 121.223 -0.007 0.000 2.357 136 L HA 0.561 4.901 4.340 0.000 0.000 0.211 136 L C 0.810 177.676 176.870 -0.006 0.000 1.075 136 L CA 0.627 55.459 54.840 -0.013 0.000 0.830 136 L CB -0.607 41.444 42.059 -0.013 0.000 0.996 136 L HN 0.052 nan 8.230 nan 0.000 0.467 137 G N -1.019 107.781 108.800 0.000 0.000 2.667 137 G HA2 0.506 4.466 3.960 0.000 0.000 0.294 137 G HA3 0.506 4.466 3.960 0.000 0.000 0.294 137 G C -1.080 173.825 174.900 0.008 0.000 1.467 137 G CA -0.082 45.020 45.100 0.003 0.000 0.852 137 G HN 0.054 nan 8.290 nan 0.000 0.521 138 S N -0.204 115.501 115.700 0.007 0.000 2.587 138 S HA 0.432 4.902 4.470 0.000 0.000 0.252 138 S C 2.333 176.943 174.600 0.016 0.000 1.282 138 S CA 0.308 58.513 58.200 0.009 0.000 0.977 138 S CB 0.435 63.637 63.200 0.004 0.000 1.015 138 S HN 1.500 nan 8.310 nan 0.000 0.557 139 A N 1.272 124.102 122.820 0.017 0.000 1.948 139 A HA -0.244 4.077 4.320 0.000 0.000 0.220 139 A C 2.098 179.710 177.584 0.047 0.000 1.177 139 A CA 2.269 54.325 52.037 0.032 0.000 0.636 139 A CB -1.027 17.984 19.000 0.017 0.000 0.815 139 A HN 0.827 nan 8.150 nan 0.000 0.449 140 R N -0.772 119.739 120.500 0.018 0.000 2.136 140 R HA -0.174 4.167 4.340 0.000 0.000 0.242 140 R C 1.842 178.172 176.300 0.048 0.000 1.131 140 R CA 1.905 58.015 56.100 0.016 0.000 0.937 140 R CB -1.441 28.860 30.300 0.001 0.000 0.863 140 R HN 0.291 nan 8.270 nan 0.000 0.435 141 V N 0.992 120.928 119.914 0.037 0.000 2.626 141 V HA -0.106 4.015 4.120 0.000 0.000 0.252 141 V C 2.412 178.532 176.094 0.044 0.000 1.067 141 V CA 1.501 63.822 62.300 0.035 0.000 1.081 141 V CB -0.385 31.450 31.823 0.020 0.000 0.686 141 V HN 0.348 nan 8.190 nan 0.000 0.468 142 R N -1.434 119.098 120.500 0.054 0.000 2.100 142 R HA -0.050 4.290 4.340 0.000 0.000 0.220 142 R C 2.326 178.663 176.300 0.062 0.000 1.091 142 R CA 1.139 57.267 56.100 0.047 0.000 0.986 142 R CB -0.498 29.826 30.300 0.041 0.000 0.888 142 R HN 0.629 nan 8.270 nan 0.000 0.444 143 H N 1.168 120.238 119.070 0.000 0.000 2.326 143 H HA -0.005 4.551 4.556 0.000 0.000 0.301 143 H C 1.940 177.268 175.328 0.001 0.000 1.081 143 H CA 1.597 57.645 56.048 0.000 0.000 1.334 143 H CB 0.109 29.871 29.762 0.000 0.000 1.385 143 H HN 0.077 nan 8.280 nan 0.000 0.504 144 I N 0.507 121.205 120.570 0.212 0.000 2.206 144 I HA -0.113 4.057 4.170 0.000 0.000 0.239 144 I C -0.275 175.870 176.117 0.047 0.000 1.078 144 I CA 0.458 61.841 61.300 0.139 0.000 1.367 144 I CB -1.342 36.724 38.000 0.111 0.000 1.078 144 I HN 0.236 nan 8.210 nan 0.000 0.413 145 P HA -0.118 nan 4.420 nan 0.000 0.212 145 P C 0.573 177.872 177.300 -0.001 0.000 1.178 145 P CA 1.159 64.269 63.100 0.016 0.000 0.915 145 P CB -0.228 31.482 31.700 0.018 0.000 0.788 146 G N -1.001 107.793 108.800 -0.009 0.000 2.319 146 G HA2 0.359 4.320 3.960 0.000 0.000 0.308 146 G HA3 0.359 4.320 3.960 0.000 0.000 0.308 146 G C 0.580 175.442 174.900 -0.062 0.000 1.117 146 G CA -0.506 44.578 45.100 -0.026 0.000 0.903 146 G HN 0.035 nan 8.290 nan 0.000 0.436 147 L N 1.104 122.281 121.223 -0.076 0.000 1.924 147 L HA 0.052 4.392 4.340 0.000 0.000 0.237 147 L C 1.403 178.153 176.870 -0.200 0.000 1.090 147 L CA 1.296 56.054 54.840 -0.135 0.000 0.829 147 L CB -0.078 41.925 42.059 -0.094 0.000 0.903 147 L HN 0.443 nan 8.230 nan 0.000 0.430 148 K N -0.429 119.886 120.400 -0.141 0.000 2.793 148 K HA 0.166 4.486 4.320 0.000 0.000 0.269 148 K C -0.479 176.080 176.600 -0.069 0.000 1.124 148 K CA 0.002 56.209 56.287 -0.134 0.000 1.074 148 K CB 1.269 33.666 32.500 -0.172 0.000 1.322 148 K HN 0.282 nan 8.250 nan 0.000 0.532 149 E N 1.058 121.229 120.200 -0.048 0.000 2.568 149 E HA 0.022 4.372 4.350 0.000 0.000 0.220 149 E C -0.613 175.976 176.600 -0.019 0.000 0.869 149 E CA 0.186 56.569 56.400 -0.029 0.000 1.268 149 E CB 1.309 30.995 29.700 -0.023 0.000 1.252 149 E HN 0.418 nan 8.360 nan 0.000 0.606 150 T N 1.343 115.886 114.554 -0.019 0.000 2.874 150 T HA 0.378 4.728 4.350 0.000 0.000 0.321 150 T C -0.074 174.627 174.700 0.002 0.000 1.075 150 T CA -0.558 61.538 62.100 -0.007 0.000 0.966 150 T CB -0.076 68.790 68.868 -0.003 0.000 1.001 150 T HN 0.010 nan 8.240 nan 0.000 0.476 151 L N 5.605 126.832 121.223 0.008 0.000 2.700 151 L HA 0.104 4.445 4.340 0.000 0.000 0.272 151 L C 1.990 178.876 176.870 0.027 0.000 1.176 151 L CA -0.157 54.696 54.840 0.022 0.000 0.961 151 L CB 0.065 42.135 42.059 0.018 0.000 1.249 151 L HN 0.740 nan 8.230 nan 0.000 0.487 152 D N 4.850 125.276 120.400 0.043 0.000 2.104 152 D HA -0.135 4.505 4.640 0.000 0.000 0.194 152 D C -0.726 175.590 176.300 0.025 0.000 0.994 152 D CA 1.543 55.565 54.000 0.037 0.000 0.830 152 D CB -0.315 40.516 40.800 0.052 0.000 0.959 152 D HN 0.370 nan 8.370 nan 0.000 0.452 153 P HA -0.072 nan 4.420 nan 0.000 0.206 153 P C 1.522 178.830 177.300 0.012 0.000 1.209 153 P CA 1.002 64.112 63.100 0.016 0.000 0.923 153 P CB -0.074 31.636 31.700 0.015 0.000 0.761 154 K N -0.910 119.498 120.400 0.012 0.000 2.113 154 K HA -0.141 4.179 4.320 0.000 0.000 0.208 154 K C 1.991 178.595 176.600 0.006 0.000 1.047 154 K CA 1.969 58.261 56.287 0.008 0.000 0.928 154 K CB -0.591 31.914 32.500 0.009 0.000 0.716 154 K HN 0.147 nan 8.250 nan 0.000 0.446 155 T N 0.191 114.750 114.554 0.008 0.000 2.735 155 T HA -0.063 4.287 4.350 0.000 0.000 0.256 155 T C 1.878 176.580 174.700 0.004 0.000 1.042 155 T CA 1.092 63.195 62.100 0.005 0.000 1.147 155 T CB -0.042 68.829 68.868 0.005 0.000 0.865 155 T HN -0.058 nan 8.240 nan 0.000 0.421 156 V N 1.922 121.840 119.914 0.006 0.000 2.343 156 V HA -0.123 3.998 4.120 0.000 0.000 0.247 156 V C 2.655 178.751 176.094 0.002 0.000 1.051 156 V CA 1.529 63.831 62.300 0.005 0.000 1.036 156 V CB -0.505 31.323 31.823 0.008 0.000 0.654 156 V HN 0.416 nan 8.190 nan 0.000 0.451 157 E N -0.209 119.993 120.200 0.003 0.000 2.150 157 E HA -0.207 4.144 4.350 0.000 0.000 0.193 157 E C 2.244 178.843 176.600 -0.001 0.000 0.985 157 E CA 0.891 57.291 56.400 0.001 0.000 0.814 157 E CB -0.107 29.595 29.700 0.003 0.000 0.752 157 E HN 0.712 nan 8.360 nan 0.000 0.466 158 E N 0.605 120.805 120.200 -0.001 0.000 2.150 158 E HA -0.141 4.209 4.350 0.000 0.000 0.193 158 E C 1.999 178.596 176.600 -0.006 0.000 0.985 158 E CA 0.496 56.894 56.400 -0.003 0.000 0.814 158 E CB 0.147 29.845 29.700 -0.003 0.000 0.752 158 E HN 0.152 nan 8.360 nan 0.000 0.466 159 I N 1.616 122.183 120.570 -0.006 0.000 2.202 159 I HA -0.235 3.936 4.170 0.000 0.000 0.242 159 I C 1.917 178.027 176.117 -0.011 0.000 1.091 159 I CA 1.157 62.452 61.300 -0.008 0.000 1.368 159 I CB -1.131 36.865 38.000 -0.006 0.000 1.058 159 I HN 0.107 nan 8.210 nan 0.000 0.410 160 D N 0.753 121.148 120.400 -0.010 0.000 2.182 160 D HA -0.212 4.428 4.640 0.000 0.000 0.201 160 D C 2.157 178.448 176.300 -0.016 0.000 0.986 160 D CA 1.082 55.074 54.000 -0.014 0.000 0.847 160 D CB 0.008 40.802 40.800 -0.010 0.000 0.942 160 D HN 0.476 nan 8.370 nan 0.000 0.467 161 Q N 0.772 120.565 119.800 -0.011 0.000 1.975 161 Q HA -0.175 4.165 4.340 0.000 0.000 0.205 161 Q C 2.141 178.133 176.000 -0.012 0.000 0.990 161 Q CA 1.364 57.161 55.803 -0.010 0.000 0.845 161 Q CB 0.101 28.835 28.738 -0.007 0.000 0.913 161 Q HN 0.135 nan 8.270 nan 0.000 0.420 162 K N 0.085 120.476 120.400 -0.015 0.000 2.074 162 K HA -0.196 4.124 4.320 0.000 0.000 0.209 162 K C 2.108 178.695 176.600 -0.022 0.000 1.048 162 K CA 1.325 57.599 56.287 -0.021 0.000 0.926 162 K CB -0.193 32.291 32.500 -0.026 0.000 0.713 162 K HN 0.188 nan 8.250 nan 0.000 0.444 163 L N 0.840 122.050 121.223 -0.022 0.000 2.046 163 L HA -0.208 4.132 4.340 0.000 0.000 0.208 163 L C 2.416 179.272 176.870 -0.024 0.000 1.077 163 L CA 1.407 56.233 54.840 -0.023 0.000 0.747 163 L CB -0.297 41.743 42.059 -0.031 0.000 0.896 163 L HN 0.099 nan 8.230 nan 0.000 0.432 164 K N -0.327 120.057 120.400 -0.026 0.000 2.026 164 K HA -0.142 4.178 4.320 0.000 0.000 0.208 164 K C 2.293 178.898 176.600 0.008 0.000 1.048 164 K CA 1.685 57.960 56.287 -0.020 0.000 0.929 164 K CB -0.126 32.367 32.500 -0.013 0.000 0.713 164 K HN 0.177 nan 8.250 nan 0.000 0.439 165 S N 1.403 117.108 115.700 0.009 0.000 2.407 165 S HA -0.136 4.334 4.470 0.000 0.000 0.235 165 S C 0.748 175.376 174.600 0.048 0.000 1.036 165 S CA 0.732 58.944 58.200 0.020 0.000 1.013 165 S CB -0.367 62.836 63.200 0.005 0.000 0.820 165 S HN 0.230 nan 8.310 nan 0.000 0.476 166 L N 3.121 124.378 121.223 0.057 0.000 2.700 166 L HA 0.058 4.398 4.340 0.000 0.000 0.272 166 L C -2.103 174.870 176.870 0.171 0.000 1.176 166 L CA -1.258 53.673 54.840 0.152 0.000 0.961 166 L CB -0.489 41.657 42.059 0.145 0.000 1.249 166 L HN 0.034 nan 8.230 nan 0.000 0.487 167 P HA -0.078 nan 4.420 nan 0.000 0.276 167 P C 0.764 178.097 177.300 0.056 0.000 1.264 167 P CA -0.196 62.956 63.100 0.087 0.000 0.815 167 P CB 0.486 32.221 31.700 0.059 0.000 1.121 168 K N 0.279 120.699 120.400 0.032 0.000 2.144 168 K HA -0.268 4.052 4.320 0.000 0.000 0.209 168 K C 1.675 178.292 176.600 0.029 0.000 1.047 168 K CA 2.116 58.426 56.287 0.039 0.000 0.927 168 K CB -0.275 32.236 32.500 0.019 0.000 0.716 168 K HN 0.540 nan 8.250 nan 0.000 0.454 169 E N -0.252 119.909 120.200 -0.064 0.000 1.998 169 E HA -0.183 4.168 4.350 0.000 0.000 0.196 169 E C 2.012 178.584 176.600 -0.047 0.000 1.003 169 E CA 1.274 57.581 56.400 -0.155 0.000 0.829 169 E CB -0.450 28.975 29.700 -0.459 0.000 0.777 169 E HN 0.507 nan 8.360 nan 0.000 0.460 170 H N 0.700 119.829 119.070 0.099 0.000 2.470 170 H HA 0.069 4.625 4.556 0.000 0.000 0.289 170 H C 1.983 177.427 175.328 0.194 0.000 1.033 170 H CA 1.002 57.099 56.048 0.081 0.000 1.331 170 H CB -0.111 29.620 29.762 -0.050 0.000 1.414 170 H HN 0.123 nan 8.280 nan 0.000 0.545 171 K N 2.022 122.564 120.400 0.236 0.000 2.160 171 K HA -0.190 4.131 4.320 0.000 0.000 0.206 171 K C 2.377 179.091 176.600 0.191 0.000 1.047 171 K CA 1.094 57.471 56.287 0.149 0.000 0.930 171 K CB 0.007 32.573 32.500 0.109 0.000 0.720 171 K HN 0.114 nan 8.250 nan 0.000 0.450 172 R N -0.424 120.232 120.500 0.261 0.000 2.170 172 R HA -0.200 4.140 4.340 0.000 0.000 0.242 172 R C 1.537 177.894 176.300 0.096 0.000 1.145 172 R CA 1.706 57.921 56.100 0.192 0.000 0.984 172 R CB -0.243 30.116 30.300 0.098 0.000 0.869 172 R HN 0.313 nan 8.270 nan 0.000 0.455 173 Y N 0.219 120.567 120.300 0.080 0.000 2.286 173 Y HA -0.120 4.430 4.550 0.000 0.000 0.293 173 Y C 2.098 178.025 175.900 0.044 0.000 1.124 173 Y CA 1.114 59.251 58.100 0.062 0.000 1.178 173 Y CB -0.308 38.190 38.460 0.064 0.000 1.010 173 Y HN 0.083 nan 8.280 nan 0.000 0.536 174 L N -1.064 120.244 121.223 0.142 0.000 2.027 174 L HA -0.221 4.119 4.340 0.000 0.000 0.206 174 L C 2.431 179.323 176.870 0.037 0.000 1.074 174 L CA 1.662 56.526 54.840 0.040 0.000 0.745 174 L CB -0.549 41.478 42.059 -0.053 0.000 0.898 174 L HN 0.194 nan 8.230 nan 0.000 0.433 175 H N -0.197 118.896 119.070 0.039 0.000 2.394 175 H HA -0.197 4.359 4.556 0.000 0.000 0.297 175 H C 2.254 177.575 175.328 -0.012 0.000 1.113 175 H CA 2.250 58.305 56.048 0.010 0.000 1.277 175 H CB -0.142 29.622 29.762 0.003 0.000 1.370 175 H HN 0.372 nan 8.280 nan 0.000 0.506 176 I N 0.300 120.926 120.570 0.095 0.000 2.333 176 I HA -0.103 4.067 4.170 0.000 0.000 0.246 176 I C 2.654 178.783 176.117 0.019 0.000 1.106 176 I CA 1.044 62.348 61.300 0.006 0.000 1.411 176 I CB -0.590 37.349 38.000 -0.101 0.000 1.082 176 I HN 0.143 nan 8.210 nan 0.000 0.420 177 A N 0.376 123.220 122.820 0.041 0.000 1.902 177 A HA -0.202 4.118 4.320 0.000 0.000 0.217 177 A C 2.428 180.033 177.584 0.035 0.000 1.181 177 A CA 1.426 53.489 52.037 0.043 0.000 0.623 177 A CB -0.528 18.506 19.000 0.057 0.000 0.818 177 A HN 0.295 nan 8.150 nan 0.000 0.443 178 R N -0.617 119.908 120.500 0.042 0.000 2.096 178 R HA -0.164 4.177 4.340 0.000 0.000 0.235 178 R C 2.220 178.541 176.300 0.035 0.000 1.127 178 R CA 1.578 57.701 56.100 0.039 0.000 0.968 178 R CB -0.348 29.985 30.300 0.055 0.000 0.861 178 R HN 0.835 nan 8.270 nan 0.000 0.440 179 E N 0.146 120.368 120.200 0.036 0.000 2.112 179 E HA -0.084 4.266 4.350 0.000 0.000 0.190 179 E C 2.040 178.651 176.600 0.018 0.000 0.979 179 E CA 0.793 57.209 56.400 0.027 0.000 0.814 179 E CB -0.158 29.551 29.700 0.015 0.000 0.762 179 E HN 0.343 nan 8.360 nan 0.000 0.460 180 G N 1.276 110.083 108.800 0.012 0.000 2.505 180 G HA2 -0.363 3.597 3.960 0.000 0.000 0.220 180 G HA3 -0.363 3.597 3.960 0.000 0.000 0.220 180 G C 1.473 176.380 174.900 0.012 0.000 1.145 180 G CA 1.200 46.305 45.100 0.008 0.000 0.761 180 G HN 0.395 nan 8.290 nan 0.000 0.571 181 E N 0.005 120.213 120.200 0.015 0.000 2.140 181 E HA 0.175 4.525 4.350 0.000 0.000 0.191 181 E C 2.880 179.482 176.600 0.004 0.000 0.973 181 E CA 0.561 56.966 56.400 0.009 0.000 0.829 181 E CB -0.133 29.571 29.700 0.007 0.000 0.781 181 E HN 0.313 nan 8.360 nan 0.000 0.466 182 A N 1.675 124.504 122.820 0.014 0.000 1.884 182 A HA -0.277 4.043 4.320 0.000 0.000 0.219 182 A C 2.422 180.046 177.584 0.066 0.000 1.197 182 A CA 2.342 54.394 52.037 0.024 0.000 0.637 182 A CB -1.042 17.990 19.000 0.053 0.000 0.827 182 A HN 0.406 nan 8.150 nan 0.000 0.450 183 A N -0.790 122.072 122.820 0.070 0.000 1.933 183 A HA -0.188 4.133 4.320 0.000 0.000 0.218 183 A C 2.256 179.867 177.584 0.045 0.000 1.175 183 A CA 1.810 53.891 52.037 0.073 0.000 0.628 183 A CB -0.564 18.444 19.000 0.013 0.000 0.814 183 A HN 0.587 nan 8.150 nan 0.000 0.444 184 R N -0.482 120.024 120.500 0.011 0.000 2.103 184 R HA -0.219 4.121 4.340 0.000 0.000 0.234 184 R C 2.383 178.668 176.300 -0.025 0.000 1.132 184 R CA 2.170 58.263 56.100 -0.013 0.000 0.925 184 R CB -0.523 29.773 30.300 -0.006 0.000 0.842 184 R HN 0.682 nan 8.270 nan 0.000 0.430 185 Q N -0.931 118.848 119.800 -0.035 0.000 2.135 185 Q HA -0.210 4.130 4.340 0.000 0.000 0.204 185 Q C 2.215 178.180 176.000 -0.059 0.000 0.981 185 Q CA 1.481 57.245 55.803 -0.065 0.000 0.856 185 Q CB -0.180 28.493 28.738 -0.108 0.000 0.902 185 Q HN 0.527 nan 8.270 nan 0.000 0.425 186 H N 0.251 119.298 119.070 -0.037 0.000 2.352 186 H HA -0.142 4.414 4.556 0.000 0.000 0.299 186 H C 2.094 177.384 175.328 -0.064 0.000 1.097 186 H CA 1.300 57.325 56.048 -0.038 0.000 1.311 186 H CB -0.237 29.503 29.762 -0.036 0.000 1.377 186 H HN 0.236 nan 8.280 nan 0.000 0.504 187 L N 0.335 121.573 121.223 0.025 0.000 2.093 187 L HA -0.120 4.220 4.340 0.000 0.000 0.208 187 L C 2.291 179.089 176.870 -0.119 0.000 1.085 187 L CA 0.777 55.554 54.840 -0.105 0.000 0.755 187 L CB -0.211 41.698 42.059 -0.250 0.000 0.904 187 L HN 0.145 nan 8.230 nan 0.000 0.435 188 I N -0.374 120.143 120.570 -0.088 0.000 2.286 188 I HA -0.295 3.875 4.170 0.000 0.000 0.248 188 I C 2.314 178.416 176.117 -0.025 0.000 1.115 188 I CA 1.319 62.587 61.300 -0.054 0.000 1.392 188 I CB -0.476 37.505 38.000 -0.032 0.000 1.065 188 I HN 0.350 nan 8.210 nan 0.000 0.418 189 E N 1.396 121.596 120.200 -0.000 0.000 2.031 189 E HA -0.218 4.133 4.350 0.000 0.000 0.193 189 E C 2.399 179.022 176.600 0.039 0.000 0.994 189 E CA 1.403 57.823 56.400 0.033 0.000 0.800 189 E CB -0.279 29.460 29.700 0.064 0.000 0.752 189 E HN 0.513 nan 8.360 nan 0.000 0.447 190 A N 1.508 124.352 122.820 0.040 0.000 2.024 190 A HA -0.175 4.145 4.320 0.000 0.000 0.220 190 A C 1.801 179.398 177.584 0.021 0.000 1.164 190 A CA 1.250 53.308 52.037 0.035 0.000 0.643 190 A CB -0.301 18.709 19.000 0.016 0.000 0.806 190 A HN 0.152 nan 8.150 nan 0.000 0.451 191 N N -0.744 117.959 118.700 0.005 0.000 2.230 191 N HA 0.183 4.923 4.740 0.000 0.000 0.202 191 N C 1.008 176.508 175.510 -0.017 0.000 1.119 191 N CA -0.037 53.030 53.050 0.027 0.000 0.851 191 N CB 0.201 38.742 38.487 0.090 0.000 0.990 191 N HN 0.413 nan 8.380 nan 0.000 0.497 192 L N 0.614 121.789 121.223 -0.081 0.000 2.261 192 L HA -0.138 4.202 4.340 0.000 0.000 0.216 192 L C 2.537 179.263 176.870 -0.239 0.000 1.114 192 L CA 1.067 55.752 54.840 -0.258 0.000 0.777 192 L CB -0.134 41.650 42.059 -0.458 0.000 0.910 192 L HN 0.111 nan 8.230 nan 0.000 0.440 193 R N -0.171 120.287 120.500 -0.071 0.000 2.070 193 R HA -0.197 4.143 4.340 0.000 0.000 0.233 193 R C 2.276 178.577 176.300 0.003 0.000 1.137 193 R CA 1.481 57.585 56.100 0.006 0.000 0.945 193 R CB -0.330 30.000 30.300 0.050 0.000 0.845 193 R HN 0.170 nan 8.270 nan 0.000 0.430 194 L N 0.056 121.284 121.223 0.010 0.000 2.043 194 L HA -0.250 4.090 4.340 0.000 0.000 0.212 194 L C 2.186 179.055 176.870 -0.001 0.000 1.075 194 L CA 1.508 56.362 54.840 0.024 0.000 0.752 194 L CB -0.320 41.770 42.059 0.052 0.000 0.891 194 L HN 0.075 nan 8.230 nan 0.000 0.432 195 V N -1.411 118.478 119.914 -0.042 0.000 2.223 195 V HA -0.316 3.804 4.120 0.000 0.000 0.244 195 V C 2.346 178.400 176.094 -0.068 0.000 1.045 195 V CA 1.853 64.112 62.300 -0.069 0.000 1.000 195 V CB -0.538 31.210 31.823 -0.124 0.000 0.635 195 V HN 0.286 nan 8.190 nan 0.000 0.445 196 V N 1.288 121.159 119.914 -0.073 0.000 2.278 196 V HA -0.309 3.811 4.120 0.000 0.000 0.251 196 V C 2.648 178.755 176.094 0.022 0.000 1.062 196 V CA 2.526 64.819 62.300 -0.011 0.000 1.038 196 V CB -1.311 30.584 31.823 0.119 0.000 0.646 196 V HN 0.747 nan 8.190 nan 0.000 0.447 197 S N 0.087 115.813 115.700 0.042 0.000 2.370 197 S HA -0.170 4.300 4.470 0.000 0.000 0.226 197 S C 1.926 176.547 174.600 0.034 0.000 1.033 197 S CA 1.797 60.029 58.200 0.054 0.000 1.011 197 S CB -0.615 62.615 63.200 0.051 0.000 0.852 197 S HN 0.534 nan 8.310 nan 0.000 0.457 198 I N 2.455 123.040 120.570 0.024 0.000 2.110 198 I HA -0.160 4.010 4.170 0.000 0.000 0.236 198 I C 3.083 179.239 176.117 0.066 0.000 1.068 198 I CA 1.156 62.486 61.300 0.050 0.000 1.333 198 I CB -0.827 37.199 38.000 0.043 0.000 1.054 198 I HN 0.377 nan 8.210 nan 0.000 0.402 199 A N 0.678 123.493 122.820 -0.009 0.000 2.009 199 A HA -0.340 3.980 4.320 0.000 0.000 0.222 199 A C 2.314 179.793 177.584 -0.175 0.000 1.175 199 A CA 2.338 54.320 52.037 -0.092 0.000 0.651 199 A CB -0.809 18.049 19.000 -0.238 0.000 0.815 199 A HN 0.464 nan 8.150 nan 0.000 0.459 200 K N -0.192 120.122 120.400 -0.145 0.000 2.160 200 K HA -0.201 4.119 4.320 0.000 0.000 0.206 200 K C 1.755 178.365 176.600 0.016 0.000 1.047 200 K CA 1.897 58.169 56.287 -0.026 0.000 0.930 200 K CB -0.148 32.429 32.500 0.129 0.000 0.720 200 K HN 0.543 nan 8.250 nan 0.000 0.450 201 K N -0.783 119.588 120.400 -0.047 0.000 2.323 201 K HA -0.029 4.291 4.320 0.000 0.000 0.197 201 K C 0.370 176.818 176.600 -0.253 0.000 1.043 201 K CA 0.413 56.606 56.287 -0.157 0.000 0.997 201 K CB 0.252 32.601 32.500 -0.252 0.000 0.807 201 K HN 0.148 nan 8.250 nan 0.000 0.497 202 Y N 1.552 121.813 120.300 -0.064 0.000 2.976 202 Y HA 0.037 4.587 4.550 0.000 0.000 0.389 202 Y C 1.535 177.403 175.900 -0.053 0.000 1.072 202 Y CA -0.026 58.036 58.100 -0.063 0.000 1.809 202 Y CB -0.304 38.104 38.460 -0.087 0.000 1.736 202 Y HN -0.002 nan 8.280 nan 0.000 0.471 203 T N -0.220 114.367 114.554 0.056 0.000 2.558 203 T HA -0.122 4.228 4.350 0.000 0.000 0.247 203 T C 1.921 176.674 174.700 0.088 0.000 1.146 203 T CA 1.399 63.556 62.100 0.094 0.000 1.289 203 T CB -0.629 68.324 68.868 0.141 0.000 0.905 203 T HN 0.589 nan 8.240 nan 0.000 0.397 204 G N 1.364 110.204 108.800 0.066 0.000 3.324 204 G HA2 -0.008 3.952 3.960 0.000 0.000 0.232 204 G HA3 -0.008 3.952 3.960 0.000 0.000 0.232 204 G C 1.072 175.997 174.900 0.042 0.000 1.213 204 G CA -0.198 44.933 45.100 0.052 0.000 1.637 204 G HN 0.370 nan 8.290 nan 0.000 0.572 205 R N -0.390 120.142 120.500 0.053 0.000 2.254 205 R HA 0.160 4.501 4.340 0.000 0.000 0.195 205 R C 1.614 177.934 176.300 0.033 0.000 0.957 205 R CA 0.679 56.807 56.100 0.046 0.000 1.024 205 R CB 0.525 30.867 30.300 0.070 0.000 0.952 205 R HN 0.465 nan 8.270 nan 0.000 0.484 206 G N 0.635 109.456 108.800 0.036 0.000 2.155 206 G HA2 -0.114 3.846 3.960 0.000 0.000 0.130 206 G HA3 -0.114 3.846 3.960 0.000 0.000 0.130 206 G C -0.368 174.549 174.900 0.028 0.000 1.027 206 G CA -0.686 44.431 45.100 0.028 0.000 0.705 206 G HN 0.083 nan 8.290 nan 0.000 0.496 207 L N 1.476 122.721 121.223 0.036 0.000 2.401 207 L HA 0.614 4.954 4.340 0.000 0.000 0.266 207 L C 0.303 177.209 176.870 0.059 0.000 0.991 207 L CA -0.939 53.922 54.840 0.034 0.000 0.818 207 L CB 2.189 44.256 42.059 0.014 0.000 1.321 207 L HN 0.146 nan 8.230 nan 0.000 0.413 208 S N 1.833 117.571 115.700 0.065 0.000 2.533 208 S HA 0.038 4.508 4.470 0.000 0.000 0.282 208 S C 0.831 175.515 174.600 0.141 0.000 1.304 208 S CA -0.345 57.919 58.200 0.106 0.000 1.063 208 S CB 0.520 63.773 63.200 0.089 0.000 0.881 208 S HN 0.538 nan 8.310 nan 0.000 0.493 209 F N 2.535 122.508 119.950 0.038 0.000 2.111 209 F HA -0.241 4.286 4.527 0.000 0.000 0.300 209 F C 1.731 177.565 175.800 0.057 0.000 1.088 209 F CA 1.737 59.766 58.000 0.049 0.000 1.243 209 F CB -0.201 38.827 39.000 0.047 0.000 0.996 209 F HN 0.561 nan 8.300 nan 0.000 0.483 210 L N -0.557 120.837 121.223 0.285 0.000 2.109 210 L HA -0.203 4.138 4.340 0.000 0.000 0.207 210 L C 2.102 179.025 176.870 0.088 0.000 1.086 210 L CA 1.240 56.196 54.840 0.194 0.000 0.760 210 L CB -0.674 41.487 42.059 0.170 0.000 0.910 210 L HN 0.061 nan 8.230 nan 0.000 0.437 211 D N 0.048 120.488 120.400 0.066 0.000 2.097 211 D HA -0.167 4.473 4.640 0.000 0.000 0.195 211 D C 2.354 178.645 176.300 -0.014 0.000 0.989 211 D CA 1.174 55.190 54.000 0.027 0.000 0.827 211 D CB -0.210 40.607 40.800 0.027 0.000 0.966 211 D HN 0.223 nan 8.370 nan 0.000 0.456 212 L N 0.597 121.793 121.223 -0.044 0.000 2.012 212 L HA -0.152 4.189 4.340 0.000 0.000 0.210 212 L C 2.586 179.378 176.870 -0.131 0.000 1.073 212 L CA 0.840 55.619 54.840 -0.102 0.000 0.748 212 L CB -0.274 41.699 42.059 -0.144 0.000 0.891 212 L HN 0.023 nan 8.230 nan 0.000 0.431 213 I N -0.887 119.591 120.570 -0.154 0.000 2.208 213 I HA -0.345 3.825 4.170 0.000 0.000 0.245 213 I C 2.583 178.662 176.117 -0.063 0.000 1.097 213 I CA 1.477 62.702 61.300 -0.124 0.000 1.363 213 I CB -0.266 37.711 38.000 -0.039 0.000 1.051 213 I HN 0.426 nan 8.210 nan 0.000 0.413 214 Q N 0.099 119.888 119.800 -0.018 0.000 2.187 214 Q HA -0.143 4.198 4.340 0.000 0.000 0.199 214 Q C 2.006 177.989 176.000 -0.029 0.000 0.957 214 Q CA 0.872 56.672 55.803 -0.005 0.000 0.857 214 Q CB 0.185 28.942 28.738 0.031 0.000 0.929 214 Q HN 0.499 nan 8.270 nan 0.000 0.453 215 E N -0.506 119.668 120.200 -0.044 0.000 2.208 215 E HA -0.110 4.240 4.350 0.000 0.000 0.193 215 E C 1.850 178.407 176.600 -0.072 0.000 0.988 215 E CA 0.764 57.132 56.400 -0.053 0.000 0.828 215 E CB -0.011 29.651 29.700 -0.062 0.000 0.763 215 E HN 0.407 nan 8.360 nan 0.000 0.478 216 G N 1.467 110.212 108.800 -0.093 0.000 2.432 216 G HA2 -0.264 3.696 3.960 0.000 0.000 0.219 216 G HA3 -0.264 3.696 3.960 0.000 0.000 0.219 216 G C 1.469 176.328 174.900 -0.069 0.000 1.135 216 G CA 0.557 45.596 45.100 -0.101 0.000 0.767 216 G HN 0.133 nan 8.290 nan 0.000 0.550 217 N N 0.260 118.921 118.700 -0.064 0.000 2.084 217 N HA -0.096 4.644 4.740 0.000 0.000 0.190 217 N C 2.150 177.645 175.510 -0.025 0.000 1.030 217 N CA 1.213 54.233 53.050 -0.051 0.000 0.849 217 N CB -0.449 38.008 38.487 -0.049 0.000 1.012 217 N HN 0.475 nan 8.380 nan 0.000 0.423 218 Q N -0.205 119.582 119.800 -0.022 0.000 2.364 218 Q HA -0.040 4.301 4.340 0.000 0.000 0.209 218 Q C 1.698 177.696 176.000 -0.004 0.000 0.977 218 Q CA 1.466 57.262 55.803 -0.011 0.000 0.885 218 Q CB -0.259 28.473 28.738 -0.010 0.000 0.941 218 Q HN 0.417 nan 8.270 nan 0.000 0.464 219 G N 0.593 109.390 108.800 -0.006 0.000 2.396 219 G HA2 -0.207 3.753 3.960 0.000 0.000 0.214 219 G HA3 -0.207 3.753 3.960 0.000 0.000 0.214 219 G C 1.274 176.198 174.900 0.040 0.000 1.166 219 G CA 0.429 45.546 45.100 0.028 0.000 0.793 219 G HN 0.399 nan 8.290 nan 0.000 0.533 220 L N 0.376 121.616 121.223 0.027 0.000 2.141 220 L HA 0.081 4.421 4.340 0.000 0.000 0.209 220 L C 2.654 179.586 176.870 0.104 0.000 1.094 220 L CA 0.915 55.803 54.840 0.081 0.000 0.763 220 L CB -0.138 41.981 42.059 0.101 0.000 0.908 220 L HN 0.233 nan 8.230 nan 0.000 0.437 221 I N -0.779 119.812 120.570 0.036 0.000 2.252 221 I HA -0.281 3.889 4.170 0.000 0.000 0.245 221 I C 2.598 178.682 176.117 -0.055 0.000 1.102 221 I CA 1.106 62.414 61.300 0.013 0.000 1.385 221 I CB -0.423 37.573 38.000 -0.006 0.000 1.064 221 I HN 0.148 nan 8.210 nan 0.000 0.414 222 R N 0.902 121.324 120.500 -0.130 0.000 2.105 222 R HA -0.178 4.162 4.340 0.000 0.000 0.239 222 R C 2.481 178.371 176.300 -0.684 0.000 1.135 222 R CA 1.609 57.496 56.100 -0.355 0.000 0.967 222 R CB -0.486 29.633 30.300 -0.301 0.000 0.861 222 R HN 0.429 nan 8.270 nan 0.000 0.442 223 A N 0.389 122.888 122.820 -0.535 0.000 1.902 223 A HA -0.107 4.213 4.320 0.000 0.000 0.217 223 A C 2.267 179.906 177.584 0.092 0.000 1.181 223 A CA 1.367 53.046 52.037 -0.597 0.000 0.623 223 A CB -0.476 18.287 19.000 -0.395 0.000 0.818 223 A HN 0.139 nan 8.150 nan 0.000 0.443 224 V N 0.950 121.047 119.914 0.305 0.000 2.688 224 V HA -0.283 3.837 4.120 0.000 0.000 0.256 224 V C 2.492 178.723 176.094 0.229 0.000 1.084 224 V CA 2.351 64.877 62.300 0.377 0.000 1.103 224 V CB -0.988 30.919 31.823 0.140 0.000 0.688 224 V HN 0.933 nan 8.190 nan 0.000 0.480 225 E N 0.842 121.083 120.200 0.069 0.000 2.158 225 E HA -0.164 4.186 4.350 0.000 0.000 0.191 225 E C 1.939 178.594 176.600 0.091 0.000 0.982 225 E CA 1.233 57.656 56.400 0.038 0.000 0.823 225 E CB -0.166 29.501 29.700 -0.055 0.000 0.766 225 E HN 0.532 nan 8.360 nan 0.000 0.468 226 K N -0.327 120.148 120.400 0.126 0.000 2.358 226 K HA 0.111 4.431 4.320 0.000 0.000 0.197 226 K C -0.399 176.399 176.600 0.329 0.000 1.025 226 K CA -0.444 55.977 56.287 0.223 0.000 1.104 226 K CB 0.253 32.911 32.500 0.263 0.000 0.855 226 K HN 0.082 nan 8.250 nan 0.000 0.531 227 F N 3.262 123.369 119.950 0.263 0.000 2.502 227 F HA 0.048 4.575 4.527 0.000 0.000 0.371 227 F C 0.002 175.834 175.800 0.053 0.000 1.083 227 F CA -0.499 57.532 58.000 0.052 0.000 1.174 227 F CB 0.336 39.578 39.000 0.403 0.000 1.096 227 F HN -0.097 nan 8.300 nan 0.000 0.545 228 E N 6.251 126.098 120.200 -0.588 0.000 2.014 228 E HA 0.023 4.373 4.350 0.000 0.000 0.275 228 E C 0.214 176.341 176.600 -0.789 0.000 0.997 228 E CA -0.297 55.805 56.400 -0.498 0.000 0.804 228 E CB 0.263 29.754 29.700 -0.347 0.000 1.090 228 E HN 0.745 nan 8.360 nan 0.000 0.401 229 Y N 3.374 123.274 120.300 -0.667 0.000 2.333 229 Y HA -0.147 4.403 4.550 0.000 0.000 0.290 229 Y C 1.347 177.091 175.900 -0.259 0.000 1.144 229 Y CA 0.956 58.758 58.100 -0.497 0.000 1.228 229 Y CB -0.164 38.187 38.460 -0.181 0.000 0.985 229 Y HN 0.232 nan 8.280 nan 0.000 0.542 230 K N 0.972 120.682 120.400 -1.150 0.000 2.113 230 K HA -0.134 4.186 4.320 0.000 0.000 0.208 230 K C 0.485 176.861 176.600 -0.374 0.000 1.047 230 K CA 1.629 57.435 56.287 -0.800 0.000 0.928 230 K CB -0.210 31.915 32.500 -0.626 0.000 0.716 230 K HN 0.370 nan 8.250 nan 0.000 0.446 231 R N 1.626 121.935 120.500 -0.318 0.000 2.429 231 R HA 0.111 4.451 4.340 0.000 0.000 0.302 231 R C 0.690 176.979 176.300 -0.019 0.000 1.268 231 R CA -0.147 55.872 56.100 -0.135 0.000 1.090 231 R CB 0.292 30.504 30.300 -0.147 0.000 1.102 231 R HN 0.176 nan 8.270 nan 0.000 0.522 232 R N 1.885 122.398 120.500 0.022 0.000 2.292 232 R HA -0.223 4.117 4.340 0.000 0.000 0.268 232 R C -0.087 176.279 176.300 0.110 0.000 1.150 232 R CA 1.519 57.639 56.100 0.033 0.000 0.993 232 R CB -0.228 30.046 30.300 -0.043 0.000 0.901 232 R HN 0.329 nan 8.270 nan 0.000 0.470 233 F N 1.627 121.618 119.950 0.068 0.000 2.628 233 F HA -0.062 4.465 4.527 0.000 0.000 0.362 233 F C 1.005 177.021 175.800 0.361 0.000 1.148 233 F CA 0.617 58.713 58.000 0.160 0.000 1.352 233 F CB 0.289 39.367 39.000 0.129 0.000 1.081 233 F HN 0.099 nan 8.300 nan 0.000 0.605 234 K N 2.672 123.341 120.400 0.450 0.000 2.126 234 K HA 0.163 4.483 4.320 0.000 0.000 0.257 234 K C 0.597 177.335 176.600 0.230 0.000 1.007 234 K CA -0.518 56.014 56.287 0.407 0.000 0.928 234 K CB 0.401 33.037 32.500 0.226 0.000 1.013 234 K HN 0.565 nan 8.250 nan 0.000 0.473 235 F N 1.453 121.221 119.950 -0.304 0.000 2.408 235 F HA -0.187 4.341 4.527 0.000 0.000 0.300 235 F C 2.447 178.167 175.800 -0.134 0.000 1.090 235 F CA 1.602 59.219 58.000 -0.639 0.000 1.427 235 F CB -0.086 38.520 39.000 -0.657 0.000 1.070 235 F HN 0.847 nan 8.300 nan 0.000 0.549 236 S N -0.526 115.231 115.700 0.094 0.000 2.354 236 S HA -0.222 4.249 4.470 0.000 0.000 0.219 236 S C 2.105 176.731 174.600 0.043 0.000 1.035 236 S CA 2.319 60.570 58.200 0.085 0.000 1.037 236 S CB -0.791 62.475 63.200 0.110 0.000 0.956 236 S HN 0.440 nan 8.310 nan 0.000 0.428 237 T N 0.292 114.911 114.554 0.109 0.000 2.881 237 T HA -0.067 4.284 4.350 0.000 0.000 0.270 237 T C 1.456 176.244 174.700 0.146 0.000 1.068 237 T CA 1.432 63.615 62.100 0.138 0.000 1.131 237 T CB -0.454 68.538 68.868 0.207 0.000 0.871 237 T HN 0.565 nan 8.240 nan 0.000 0.479 238 Y N 1.688 121.936 120.300 -0.086 0.000 2.286 238 Y HA 0.271 4.821 4.550 0.000 0.000 0.293 238 Y C 2.483 178.303 175.900 -0.132 0.000 1.124 238 Y CA 0.287 58.329 58.100 -0.097 0.000 1.178 238 Y CB -0.681 37.643 38.460 -0.226 0.000 1.010 238 Y HN 0.173 nan 8.280 nan 0.000 0.536 239 A N -0.844 121.709 122.820 -0.445 0.000 1.968 239 A HA -0.113 4.207 4.320 0.000 0.000 0.217 239 A C 2.167 179.693 177.584 -0.096 0.000 1.169 239 A CA 1.934 53.741 52.037 -0.384 0.000 0.638 239 A CB -1.197 17.602 19.000 -0.336 0.000 0.812 239 A HN 0.488 nan 8.150 nan 0.000 0.446 240 T N -1.614 112.922 114.554 -0.029 0.000 2.635 240 T HA -0.269 4.081 4.350 0.000 0.000 0.267 240 T C 1.569 176.281 174.700 0.019 0.000 1.040 240 T CA 1.577 63.691 62.100 0.023 0.000 1.156 240 T CB -0.466 68.442 68.868 0.067 0.000 0.863 240 T HN 0.744 nan 8.240 nan 0.000 0.430 241 W N 0.293 121.507 121.300 -0.143 0.000 2.379 241 W HA 0.026 4.686 4.660 0.000 0.000 0.307 241 W C 1.800 178.140 176.519 -0.299 0.000 1.200 241 W CA 0.369 57.581 57.345 -0.221 0.000 1.297 241 W CB -0.527 28.773 29.460 -0.267 0.000 1.140 241 W HN 0.215 nan 8.180 nan 0.000 0.507 242 W N 0.225 121.461 121.300 -0.106 0.000 2.421 242 W HA -0.092 4.568 4.660 0.000 0.000 0.270 242 W C 2.082 178.393 176.519 -0.345 0.000 1.233 242 W CA 1.115 58.288 57.345 -0.286 0.000 1.226 242 W CB -0.289 29.024 29.460 -0.245 0.000 1.121 242 W HN -0.126 nan 8.180 nan 0.000 0.579 243 I N -0.510 120.003 120.570 -0.095 0.000 2.385 243 I HA -0.172 3.998 4.170 0.000 0.000 0.244 243 I C 2.397 178.355 176.117 -0.265 0.000 1.089 243 I CA 0.905 62.128 61.300 -0.128 0.000 1.410 243 I CB -0.459 37.495 38.000 -0.076 0.000 1.117 243 I HN -0.228 nan 8.210 nan 0.000 0.429 244 R N 0.326 120.638 120.500 -0.313 0.000 2.170 244 R HA -0.232 4.108 4.340 0.000 0.000 0.242 244 R C 2.229 178.200 176.300 -0.549 0.000 1.145 244 R CA 1.270 57.114 56.100 -0.426 0.000 0.984 244 R CB -0.264 29.867 30.300 -0.281 0.000 0.869 244 R HN 0.331 nan 8.270 nan 0.000 0.455 245 Q N 0.080 119.498 119.800 -0.636 0.000 2.049 245 Q HA -0.003 4.337 4.340 0.000 0.000 0.198 245 Q C 2.076 177.829 176.000 -0.413 0.000 0.971 245 Q CA 1.859 57.274 55.803 -0.648 0.000 0.833 245 Q CB -0.308 27.830 28.738 -1.000 0.000 0.896 245 Q HN 0.345 nan 8.270 nan 0.000 0.434 246 A N 0.204 122.834 122.820 -0.316 0.000 1.883 246 A HA -0.184 4.137 4.320 0.000 0.000 0.217 246 A C 2.101 179.555 177.584 -0.217 0.000 1.186 246 A CA 1.453 53.376 52.037 -0.191 0.000 0.624 246 A CB -0.800 18.134 19.000 -0.110 0.000 0.822 246 A HN 0.384 nan 8.150 nan 0.000 0.444 247 I N -0.209 120.183 120.570 -0.297 0.000 2.113 247 I HA -0.280 3.890 4.170 0.000 0.000 0.238 247 I C 2.295 178.201 176.117 -0.352 0.000 1.070 247 I CA 1.410 62.506 61.300 -0.339 0.000 1.332 247 I CB -0.536 37.159 38.000 -0.509 0.000 1.044 247 I HN 0.305 nan 8.210 nan 0.000 0.402 248 N N 0.623 119.052 118.700 -0.452 0.000 2.149 248 N HA -0.200 4.540 4.740 0.000 0.000 0.188 248 N C 1.938 177.326 175.510 -0.203 0.000 1.019 248 N CA 1.209 54.060 53.050 -0.331 0.000 0.857 248 N CB -0.339 37.952 38.487 -0.326 0.000 0.997 248 N HN 0.286 nan 8.380 nan 0.000 0.426 249 R N 0.587 120.969 120.500 -0.197 0.000 2.075 249 R HA 0.010 4.351 4.340 0.000 0.000 0.232 249 R C 1.992 178.234 176.300 -0.096 0.000 1.126 249 R CA 1.106 57.129 56.100 -0.128 0.000 0.963 249 R CB -0.191 30.039 30.300 -0.117 0.000 0.858 249 R HN 0.171 nan 8.270 nan 0.000 0.435 250 A N 1.313 124.069 122.820 -0.106 0.000 1.858 250 A HA -0.170 4.150 4.320 0.000 0.000 0.216 250 A C 2.157 179.705 177.584 -0.061 0.000 1.190 250 A CA 1.422 53.414 52.037 -0.075 0.000 0.617 250 A CB -0.598 18.354 19.000 -0.081 0.000 0.827 250 A HN 0.277 nan 8.150 nan 0.000 0.443 251 I N -0.108 120.416 120.570 -0.077 0.000 2.194 251 I HA -0.352 3.818 4.170 0.000 0.000 0.246 251 I C 2.920 179.017 176.117 -0.033 0.000 1.093 251 I CA 1.357 62.628 61.300 -0.048 0.000 1.355 251 I CB -0.380 37.591 38.000 -0.048 0.000 1.046 251 I HN 0.379 nan 8.210 nan 0.000 0.413 252 A N 0.452 123.247 122.820 -0.043 0.000 1.854 252 A HA -0.186 4.134 4.320 0.000 0.000 0.214 252 A C 1.914 179.487 177.584 -0.017 0.000 1.192 252 A CA 1.902 53.923 52.037 -0.027 0.000 0.611 252 A CB -0.587 18.393 19.000 -0.033 0.000 0.832 252 A HN 0.328 nan 8.150 nan 0.000 0.442 253 D N -0.823 119.563 120.400 -0.023 0.000 2.264 253 D HA -0.053 4.588 4.640 0.000 0.000 0.208 253 D C 2.012 178.306 176.300 -0.010 0.000 0.966 253 D CA 1.195 55.187 54.000 -0.014 0.000 0.864 253 D CB -0.004 40.785 40.800 -0.019 0.000 0.933 253 D HN 0.660 nan 8.370 nan 0.000 0.499 254 Q N -0.729 119.064 119.800 -0.012 0.000 2.580 254 Q HA 0.303 4.643 4.340 0.000 0.000 0.239 254 Q C 2.103 178.102 176.000 -0.001 0.000 0.873 254 Q CA 0.404 56.204 55.803 -0.005 0.000 0.951 254 Q CB 0.116 28.850 28.738 -0.008 0.000 1.172 254 Q HN 0.113 nan 8.270 nan 0.000 0.616 255 A N 1.786 124.605 122.820 -0.002 0.000 2.016 255 A HA -0.263 4.057 4.320 0.000 0.000 0.225 255 A C 1.080 178.667 177.584 0.006 0.000 1.230 255 A CA 1.590 53.629 52.037 0.004 0.000 0.678 255 A CB -0.462 18.540 19.000 0.004 0.000 0.826 255 A HN 0.195 nan 8.150 nan 0.000 0.484 256 R N -2.728 117.775 120.500 0.006 0.000 2.782 256 R HA 0.490 4.830 4.340 0.000 0.000 0.258 256 R C 1.016 177.320 176.300 0.008 0.000 1.055 256 R CA 0.041 56.145 56.100 0.007 0.000 1.065 256 R CB 0.521 30.826 30.300 0.008 0.000 1.172 256 R HN 0.173 nan 8.270 nan 0.000 0.510 257 T N 0.564 115.124 114.554 0.009 0.000 2.770 257 T HA 0.101 4.451 4.350 0.000 0.000 0.258 257 T C 0.987 175.694 174.700 0.011 0.000 1.039 257 T CA 0.711 62.817 62.100 0.010 0.000 1.143 257 T CB 0.155 69.029 68.868 0.010 0.000 0.866 257 T HN 0.229 nan 8.240 nan 0.000 0.428 258 I N 2.649 123.226 120.570 0.011 0.000 2.352 258 I HA 0.246 4.417 4.170 0.000 0.000 0.290 258 I C 0.707 176.831 176.117 0.012 0.000 1.036 258 I CA -0.364 60.944 61.300 0.013 0.000 1.336 258 I CB 0.477 38.485 38.000 0.014 0.000 1.407 258 I HN 0.132 nan 8.210 nan 0.000 0.497 259 R N 6.271 126.778 120.500 0.012 0.000 2.643 259 R HA 0.455 4.795 4.340 0.000 0.000 0.270 259 R C -0.861 175.448 176.300 0.015 0.000 1.061 259 R CA -0.075 56.032 56.100 0.012 0.000 1.107 259 R CB 0.735 31.041 30.300 0.011 0.000 0.999 259 R HN 0.535 nan 8.270 nan 0.000 0.460 260 I N 5.590 126.170 120.570 0.016 0.000 2.512 260 I HA 0.264 4.434 4.170 0.000 0.000 0.287 260 I C -2.163 173.970 176.117 0.027 0.000 1.069 260 I CA -2.388 58.925 61.300 0.023 0.000 1.056 260 I CB 2.459 40.473 38.000 0.024 0.000 1.229 260 I HN 0.471 nan 8.210 nan 0.000 0.429 261 P HA 0.013 nan 4.420 nan 0.000 0.268 261 P C 1.017 178.351 177.300 0.057 0.000 1.208 261 P CA -0.325 62.801 63.100 0.043 0.000 0.777 261 P CB 0.637 32.366 31.700 0.049 0.000 0.875 262 V N 0.360 120.303 119.914 0.048 0.000 2.944 262 V HA -0.277 3.843 4.120 0.000 0.000 0.265 262 V C 1.963 178.098 176.094 0.069 0.000 1.125 262 V CA 1.789 64.112 62.300 0.038 0.000 1.145 262 V CB -1.603 30.233 31.823 0.022 0.000 0.725 262 V HN 0.719 nan 8.190 nan 0.000 0.510 263 H N -0.098 118.982 119.070 0.015 0.000 2.370 263 H HA 0.036 4.592 4.556 0.000 0.000 0.304 263 H C 2.275 177.632 175.328 0.048 0.000 1.055 263 H CA 1.386 57.453 56.048 0.032 0.000 1.373 263 H CB 0.185 29.966 29.762 0.031 0.000 1.423 263 H HN 0.277 nan 8.280 nan 0.000 0.533 264 M N 0.796 120.484 119.600 0.146 0.000 2.346 264 M HA -0.117 4.364 4.480 0.000 0.000 0.263 264 M C 2.319 178.637 176.300 0.031 0.000 1.064 264 M CA 0.548 55.904 55.300 0.094 0.000 1.083 264 M CB -0.562 32.091 32.600 0.088 0.000 1.399 264 M HN 0.117 nan 8.290 nan 0.000 0.435 265 V N 0.242 120.163 119.914 0.012 0.000 2.302 265 V HA -0.185 3.935 4.120 0.000 0.000 0.243 265 V C 2.045 178.117 176.094 -0.036 0.000 1.036 265 V CA 1.551 63.846 62.300 -0.007 0.000 1.020 265 V CB -0.649 31.171 31.823 -0.005 0.000 0.657 265 V HN 0.450 nan 8.190 nan 0.000 0.453 266 E N -0.190 119.970 120.200 -0.067 0.000 2.347 266 E HA -0.114 4.236 4.350 0.000 0.000 0.196 266 E C 2.149 178.679 176.600 -0.118 0.000 1.008 266 E CA 1.256 57.601 56.400 -0.091 0.000 0.852 266 E CB -0.113 29.526 29.700 -0.102 0.000 0.783 266 E HN 0.542 nan 8.360 nan 0.000 0.505 267 T N 1.161 115.640 114.554 -0.125 0.000 2.732 267 T HA -0.036 4.315 4.350 0.000 0.000 0.261 267 T C 1.939 176.610 174.700 -0.047 0.000 1.040 267 T CA 0.642 62.701 62.100 -0.067 0.000 1.145 267 T CB -0.055 68.833 68.868 0.033 0.000 0.866 267 T HN 0.094 nan 8.240 nan 0.000 0.427 268 I N 1.497 122.058 120.570 -0.016 0.000 2.394 268 I HA -0.152 4.018 4.170 0.000 0.000 0.251 268 I C 2.537 178.630 176.117 -0.040 0.000 1.136 268 I CA 0.838 62.131 61.300 -0.013 0.000 1.425 268 I CB -0.306 37.699 38.000 0.009 0.000 1.079 268 I HN 0.267 nan 8.210 nan 0.000 0.425 269 N N 1.013 119.685 118.700 -0.047 0.000 2.166 269 N HA -0.179 4.561 4.740 0.000 0.000 0.186 269 N C 1.758 177.223 175.510 -0.075 0.000 1.019 269 N CA 1.257 54.277 53.050 -0.049 0.000 0.856 269 N CB 0.005 38.468 38.487 -0.041 0.000 0.993 269 N HN 0.397 nan 8.380 nan 0.000 0.426 270 K N 0.730 121.064 120.400 -0.110 0.000 2.097 270 K HA -0.054 4.266 4.320 0.000 0.000 0.206 270 K C 2.150 178.643 176.600 -0.178 0.000 1.049 270 K CA 0.619 56.812 56.287 -0.156 0.000 0.933 270 K CB -0.072 32.296 32.500 -0.221 0.000 0.717 270 K HN 0.097 nan 8.250 nan 0.000 0.442 271 L N 0.619 121.740 121.223 -0.170 0.000 1.989 271 L HA -0.239 4.102 4.340 0.000 0.000 0.211 271 L C 2.397 179.218 176.870 -0.082 0.000 1.071 271 L CA 1.421 56.178 54.840 -0.139 0.000 0.749 271 L CB -0.447 41.567 42.059 -0.074 0.000 0.890 271 L HN 0.073 nan 8.230 nan 0.000 0.431 272 S N -0.699 114.967 115.700 -0.057 0.000 2.368 272 S HA -0.183 4.287 4.470 0.000 0.000 0.225 272 S C 2.022 176.593 174.600 -0.048 0.000 1.030 272 S CA 1.178 59.355 58.200 -0.038 0.000 0.999 272 S CB -0.304 62.880 63.200 -0.027 0.000 0.844 272 S HN 0.313 nan 8.310 nan 0.000 0.459 273 R N 0.757 121.219 120.500 -0.062 0.000 2.082 273 R HA -0.080 4.260 4.340 0.000 0.000 0.234 273 R C 2.609 178.869 176.300 -0.067 0.000 1.136 273 R CA 1.867 57.930 56.100 -0.062 0.000 0.935 273 R CB -1.052 29.206 30.300 -0.071 0.000 0.842 273 R HN 0.319 nan 8.270 nan 0.000 0.430 274 T N 0.971 115.470 114.554 -0.092 0.000 2.737 274 T HA -0.208 4.142 4.350 0.000 0.000 0.269 274 T C 1.868 176.528 174.700 -0.066 0.000 1.040 274 T CA 1.459 63.502 62.100 -0.095 0.000 1.142 274 T CB -0.326 68.454 68.868 -0.146 0.000 0.861 274 T HN 0.432 nan 8.240 nan 0.000 0.456 275 A N 2.138 124.924 122.820 -0.056 0.000 1.851 275 A HA -0.194 4.126 4.320 0.000 0.000 0.216 275 A C 2.334 179.898 177.584 -0.034 0.000 1.195 275 A CA 1.859 53.874 52.037 -0.036 0.000 0.622 275 A CB -0.674 18.311 19.000 -0.025 0.000 0.831 275 A HN 0.489 nan 8.150 nan 0.000 0.444 276 R N -0.679 119.801 120.500 -0.033 0.000 2.134 276 R HA -0.214 4.126 4.340 0.000 0.000 0.248 276 R C 2.444 178.727 176.300 -0.030 0.000 1.143 276 R CA 1.758 57.840 56.100 -0.030 0.000 0.957 276 R CB -0.518 29.765 30.300 -0.030 0.000 0.867 276 R HN 0.608 nan 8.270 nan 0.000 0.441 277 Q N 0.613 120.392 119.800 -0.034 0.000 2.135 277 Q HA -0.125 4.215 4.340 0.000 0.000 0.204 277 Q C 2.355 178.337 176.000 -0.030 0.000 0.981 277 Q CA 1.317 57.101 55.803 -0.033 0.000 0.856 277 Q CB -0.161 28.554 28.738 -0.039 0.000 0.902 277 Q HN 0.460 nan 8.270 nan 0.000 0.425 278 L N 0.211 121.414 121.223 -0.032 0.000 2.093 278 L HA -0.187 4.153 4.340 0.000 0.000 0.208 278 L C 2.622 179.476 176.870 -0.026 0.000 1.085 278 L CA 1.164 55.986 54.840 -0.029 0.000 0.755 278 L CB -0.472 41.568 42.059 -0.030 0.000 0.904 278 L HN 0.255 nan 8.230 nan 0.000 0.435 279 Q N 0.193 119.977 119.800 -0.027 0.000 2.226 279 Q HA -0.253 4.087 4.340 0.000 0.000 0.204 279 Q C 2.264 178.251 176.000 -0.022 0.000 0.975 279 Q CA 1.174 56.962 55.803 -0.025 0.000 0.866 279 Q CB -0.059 28.665 28.738 -0.024 0.000 0.915 279 Q HN 0.411 nan 8.270 nan 0.000 0.440 280 Q N 0.130 119.917 119.800 -0.022 0.000 2.234 280 Q HA -0.243 4.097 4.340 0.000 0.000 0.206 280 Q C 0.728 176.717 176.000 -0.017 0.000 0.980 280 Q CA 1.949 57.741 55.803 -0.019 0.000 0.869 280 Q CB 0.200 28.927 28.738 -0.019 0.000 0.912 280 Q HN 0.636 nan 8.270 nan 0.000 0.436 281 E N -0.316 119.873 120.200 -0.018 0.000 2.121 281 E HA -0.003 4.347 4.350 0.000 0.000 0.194 281 E C 2.091 178.682 176.600 -0.016 0.000 0.940 281 E CA 0.423 56.814 56.400 -0.016 0.000 0.884 281 E CB -0.205 29.486 29.700 -0.016 0.000 0.874 281 E HN 0.183 nan 8.360 nan 0.000 0.471 282 L N 0.290 121.502 121.223 -0.019 0.000 2.131 282 L HA 0.192 4.533 4.340 0.000 0.000 0.206 282 L C 1.747 178.605 176.870 -0.020 0.000 1.087 282 L CA 0.945 55.773 54.840 -0.019 0.000 0.767 282 L CB -0.490 41.555 42.059 -0.023 0.000 0.917 282 L HN 0.476 nan 8.230 nan 0.000 0.441 283 G N 0.357 109.144 108.800 -0.021 0.000 2.155 283 G HA2 -0.301 3.659 3.960 0.000 0.000 0.257 283 G HA3 -0.301 3.659 3.960 0.000 0.000 0.257 283 G C 0.281 175.167 174.900 -0.024 0.000 0.983 283 G CA 0.046 45.133 45.100 -0.020 0.000 0.676 283 G HN 0.383 nan 8.290 nan 0.000 0.528 284 R N 0.562 121.046 120.500 -0.028 0.000 2.435 284 R HA 0.324 4.665 4.340 0.000 0.000 0.308 284 R C -0.387 175.887 176.300 -0.043 0.000 0.975 284 R CA -0.744 55.335 56.100 -0.035 0.000 0.867 284 R CB 1.113 31.391 30.300 -0.036 0.000 1.171 284 R HN 0.471 nan 8.270 nan 0.000 0.470 285 E N 4.238 124.409 120.200 -0.047 0.000 2.481 285 E HA -0.017 4.333 4.350 0.000 0.000 0.240 285 E C -2.067 174.486 176.600 -0.078 0.000 1.193 285 E CA -1.118 55.249 56.400 -0.055 0.000 0.955 285 E CB -0.431 29.235 29.700 -0.056 0.000 1.006 285 E HN 0.186 nan 8.360 nan 0.000 0.483 286 P HA -0.213 nan 4.420 nan 0.000 0.264 286 P C -0.070 177.151 177.300 -0.132 0.000 1.139 286 P CA 0.704 63.762 63.100 -0.071 0.000 0.754 286 P CB 0.389 32.063 31.700 -0.043 0.000 0.737 287 T N 2.547 117.024 114.554 -0.128 0.000 2.898 287 T HA 0.075 4.425 4.350 0.000 0.000 0.301 287 T C 0.796 175.413 174.700 -0.138 0.000 1.049 287 T CA -0.159 61.816 62.100 -0.208 0.000 1.095 287 T CB 0.152 68.951 68.868 -0.115 0.000 0.976 287 T HN 0.219 nan 8.240 nan 0.000 0.539 288 Y N 1.237 121.547 120.300 0.017 0.000 2.446 288 Y HA -0.053 4.497 4.550 0.000 0.000 0.287 288 Y C 2.439 178.359 175.900 0.034 0.000 1.159 288 Y CA 1.162 59.278 58.100 0.027 0.000 1.297 288 Y CB -0.556 37.926 38.460 0.037 0.000 0.974 288 Y HN 0.802 nan 8.280 nan 0.000 0.557 289 E N 1.146 121.436 120.200 0.149 0.000 2.077 289 E HA -0.229 4.121 4.350 0.000 0.000 0.193 289 E C 1.426 178.075 176.600 0.081 0.000 0.989 289 E CA 1.577 58.041 56.400 0.107 0.000 0.800 289 E CB -0.026 29.713 29.700 0.065 0.000 0.746 289 E HN 0.652 nan 8.360 nan 0.000 0.452 290 E N 0.142 120.373 120.200 0.052 0.000 2.216 290 E HA -0.119 4.231 4.350 0.000 0.000 0.192 290 E C 2.124 178.741 176.600 0.028 0.000 0.988 290 E CA 0.623 57.040 56.400 0.029 0.000 0.834 290 E CB -0.066 29.636 29.700 0.003 0.000 0.772 290 E HN 0.328 nan 8.360 nan 0.000 0.479 291 I N 0.965 121.565 120.570 0.050 0.000 2.500 291 I HA -0.094 4.077 4.170 0.000 0.000 0.252 291 I C 2.127 178.260 176.117 0.026 0.000 1.142 291 I CA 0.963 62.278 61.300 0.025 0.000 1.451 291 I CB -0.089 37.949 38.000 0.064 0.000 1.093 291 I HN -0.041 nan 8.210 nan 0.000 0.430 292 A N 0.433 123.322 122.820 0.114 0.000 1.858 292 A HA -0.224 4.096 4.320 0.000 0.000 0.216 292 A C 2.158 179.837 177.584 0.158 0.000 1.190 292 A CA 2.013 54.171 52.037 0.202 0.000 0.617 292 A CB -0.894 18.229 19.000 0.204 0.000 0.827 292 A HN 0.587 nan 8.150 nan 0.000 0.443 293 E N -0.311 119.946 120.200 0.095 0.000 2.007 293 E HA -0.185 4.165 4.350 0.000 0.000 0.203 293 E C 2.391 179.006 176.600 0.025 0.000 1.020 293 E CA 1.127 57.566 56.400 0.066 0.000 0.845 293 E CB -0.446 29.280 29.700 0.042 0.000 0.779 293 E HN 0.563 nan 8.360 nan 0.000 0.466 294 A N 1.002 123.814 122.820 -0.014 0.000 1.940 294 A HA -0.315 4.005 4.320 0.000 0.000 0.221 294 A C 2.190 179.704 177.584 -0.116 0.000 1.190 294 A CA 2.400 54.405 52.037 -0.054 0.000 0.647 294 A CB -0.650 18.312 19.000 -0.064 0.000 0.821 294 A HN 0.284 nan 8.150 nan 0.000 0.457 295 M N -2.071 117.398 119.600 -0.218 0.000 2.086 295 M HA 0.187 4.667 4.480 0.000 0.000 0.261 295 M C 1.170 177.287 176.300 -0.304 0.000 1.067 295 M CA 2.051 57.052 55.300 -0.498 0.000 1.116 295 M CB -0.201 31.699 32.600 -1.168 0.000 1.348 295 M HN 0.741 nan 8.290 nan 0.000 0.407 296 G N -3.046 105.766 108.800 0.020 0.000 2.347 296 G HA2 0.013 3.973 3.960 0.000 0.000 0.224 296 G HA3 0.013 3.973 3.960 0.000 0.000 0.224 296 G C -2.363 172.786 174.900 0.416 0.000 1.318 296 G CA -0.494 44.750 45.100 0.240 0.000 1.016 296 G HN 0.100 nan 8.290 nan 0.000 0.469 297 P HA -0.032 nan 4.420 nan 0.000 0.205 297 P C 1.576 178.929 177.300 0.088 0.000 1.046 297 P CA 2.591 65.790 63.100 0.166 0.000 0.968 297 P CB -0.153 31.620 31.700 0.122 0.000 0.753 298 G N -2.170 106.566 108.800 -0.106 0.000 3.678 298 G HA2 0.200 4.160 3.960 0.000 0.000 0.287 298 G HA3 0.200 4.160 3.960 0.000 0.000 0.287 298 G C -0.969 173.634 174.900 -0.494 0.000 1.280 298 G CA -0.371 44.559 45.100 -0.284 0.000 1.118 298 G HN 0.137 nan 8.290 nan 0.000 0.563 299 W N 0.454 121.763 121.300 0.015 0.000 2.361 299 W HA 0.562 5.222 4.660 0.000 0.000 0.309 299 W C -0.146 176.382 176.519 0.015 0.000 1.122 299 W CA -0.753 56.601 57.345 0.014 0.000 1.208 299 W CB 1.381 30.851 29.460 0.017 0.000 1.246 299 W HN 0.148 nan 8.180 nan 0.000 0.490 300 D N 0.918 121.410 120.400 0.153 0.000 2.523 300 D HA 0.574 5.214 4.640 0.000 0.000 0.236 300 D C 1.028 177.388 176.300 0.100 0.000 1.094 300 D CA -0.301 53.760 54.000 0.101 0.000 0.942 300 D CB 1.897 42.714 40.800 0.028 0.000 1.447 300 D HN 0.292 nan 8.370 nan 0.000 0.479 301 A N 2.130 125.000 122.820 0.084 0.000 1.884 301 A HA -0.267 4.053 4.320 0.000 0.000 0.219 301 A C 1.878 179.426 177.584 -0.060 0.000 1.197 301 A CA 2.709 54.781 52.037 0.059 0.000 0.637 301 A CB -1.074 17.981 19.000 0.092 0.000 0.827 301 A HN 0.741 nan 8.150 nan 0.000 0.450 302 K N -0.511 119.864 120.400 -0.042 0.000 2.160 302 K HA -0.231 4.089 4.320 0.000 0.000 0.206 302 K C 2.138 178.694 176.600 -0.074 0.000 1.047 302 K CA 1.847 58.092 56.287 -0.071 0.000 0.930 302 K CB -0.267 32.207 32.500 -0.043 0.000 0.720 302 K HN 0.462 nan 8.250 nan 0.000 0.450 303 R N 0.728 121.211 120.500 -0.029 0.000 2.055 303 R HA -0.036 4.305 4.340 0.000 0.000 0.226 303 R C 2.211 178.540 176.300 0.049 0.000 1.135 303 R CA 1.284 57.392 56.100 0.013 0.000 0.959 303 R CB -0.136 30.186 30.300 0.037 0.000 0.854 303 R HN 0.110 nan 8.270 nan 0.000 0.431 304 V N 1.378 121.330 119.914 0.064 0.000 2.295 304 V HA -0.242 3.878 4.120 0.000 0.000 0.246 304 V C 2.284 178.286 176.094 -0.154 0.000 1.049 304 V CA 2.154 64.477 62.300 0.039 0.000 1.024 304 V CB -0.609 31.277 31.823 0.104 0.000 0.648 304 V HN 0.466 nan 8.190 nan 0.000 0.447 305 E N -0.067 119.867 120.200 -0.444 0.000 2.049 305 E HA -0.290 4.060 4.350 0.000 0.000 0.198 305 E C 2.323 178.793 176.600 -0.217 0.000 1.007 305 E CA 1.834 57.883 56.400 -0.584 0.000 0.809 305 E CB -0.084 29.216 29.700 -0.666 0.000 0.749 305 E HN 0.681 nan 8.360 nan 0.000 0.450 306 E N -0.654 119.466 120.200 -0.133 0.000 2.023 306 E HA -0.199 4.151 4.350 0.000 0.000 0.196 306 E C 2.214 178.802 176.600 -0.019 0.000 1.003 306 E CA 2.089 58.455 56.400 -0.058 0.000 0.809 306 E CB -0.113 29.565 29.700 -0.036 0.000 0.755 306 E HN 0.437 nan 8.360 nan 0.000 0.449 307 T N 0.198 114.759 114.554 0.011 0.000 2.685 307 T HA -0.196 4.154 4.350 0.000 0.000 0.268 307 T C 1.973 176.690 174.700 0.028 0.000 1.034 307 T CA 1.262 63.389 62.100 0.044 0.000 1.149 307 T CB -0.590 68.338 68.868 0.099 0.000 0.860 307 T HN 0.126 nan 8.240 nan 0.000 0.449 308 L N 0.338 121.571 121.223 0.016 0.000 2.353 308 L HA -0.004 4.336 4.340 0.000 0.000 0.220 308 L C 2.774 179.658 176.870 0.023 0.000 1.133 308 L CA 1.292 56.151 54.840 0.032 0.000 0.798 308 L CB -0.514 41.585 42.059 0.067 0.000 0.922 308 L HN 0.400 nan 8.230 nan 0.000 0.445 309 K N 0.311 120.714 120.400 0.005 0.000 2.099 309 K HA 0.034 4.354 4.320 0.000 0.000 0.203 309 K C 2.050 178.657 176.600 0.012 0.000 1.047 309 K CA 0.768 57.059 56.287 0.007 0.000 0.963 309 K CB 0.064 32.561 32.500 -0.005 0.000 0.759 309 K HN 0.196 nan 8.250 nan 0.000 0.451 310 I N 1.393 121.971 120.570 0.013 0.000 2.361 310 I HA -0.206 3.965 4.170 0.000 0.000 0.251 310 I C 2.426 178.554 176.117 0.018 0.000 1.133 310 I CA 0.977 62.287 61.300 0.017 0.000 1.413 310 I CB -0.435 37.578 38.000 0.022 0.000 1.073 310 I HN 0.070 nan 8.210 nan 0.000 0.424 311 A N 0.001 122.833 122.820 0.020 0.000 2.015 311 A HA -0.103 4.217 4.320 0.000 0.000 0.219 311 A C 1.453 179.046 177.584 0.015 0.000 1.163 311 A CA 0.645 52.693 52.037 0.018 0.000 0.646 311 A CB -0.439 18.573 19.000 0.021 0.000 0.806 311 A HN 0.424 nan 8.150 nan 0.000 0.448 312 Q N 1.699 121.508 119.800 0.015 0.000 2.301 312 Q HA 0.062 4.402 4.340 0.000 0.000 0.262 312 Q C -0.463 175.541 176.000 0.006 0.000 1.168 312 Q CA 0.173 55.983 55.803 0.011 0.000 0.908 312 Q CB 0.237 28.983 28.738 0.013 0.000 1.348 312 Q HN 0.632 nan 8.270 nan 0.000 0.441 313 E N 3.283 123.484 120.200 0.002 0.000 2.428 313 E HA 0.089 4.439 4.350 0.000 0.000 0.257 313 E C -2.014 174.581 176.600 -0.008 0.000 1.197 313 E CA -1.406 54.993 56.400 -0.001 0.000 0.974 313 E CB -0.117 29.582 29.700 -0.002 0.000 0.976 313 E HN 0.362 nan 8.360 nan 0.000 0.463 314 P HA 0.016 nan 4.420 nan 0.000 0.271 314 P C -0.976 176.298 177.300 -0.043 0.000 1.233 314 P CA -0.175 62.915 63.100 -0.017 0.000 0.789 314 P CB 0.488 32.184 31.700 -0.007 0.000 0.951 315 V N 0.758 120.629 119.914 -0.071 0.000 2.481 315 V HA 0.164 4.284 4.120 0.000 0.000 0.286 315 V C 0.149 176.149 176.094 -0.156 0.000 1.042 315 V CA -0.430 61.781 62.300 -0.147 0.000 0.928 315 V CB 1.322 32.997 31.823 -0.247 0.000 0.986 315 V HN 0.500 nan 8.190 nan 0.000 0.462 316 S N 4.727 120.331 115.700 -0.159 0.000 2.466 316 S HA 0.160 4.630 4.470 0.000 0.000 0.286 316 S C 1.179 175.717 174.600 -0.104 0.000 1.221 316 S CA -0.382 57.764 58.200 -0.089 0.000 1.091 316 S CB 0.306 63.477 63.200 -0.048 0.000 0.956 316 S HN 0.690 nan 8.310 nan 0.000 0.501 317 L N 2.205 123.433 121.223 0.009 0.000 2.351 317 L HA -0.144 4.196 4.340 0.000 0.000 0.220 317 L C 0.433 177.467 176.870 0.273 0.000 1.127 317 L CA 1.324 56.251 54.840 0.145 0.000 0.786 317 L CB 0.024 42.176 42.059 0.155 0.000 0.914 317 L HN 0.659 nan 8.230 nan 0.000 0.443 318 E N -0.617 119.719 120.200 0.227 0.000 2.593 318 E HA 0.247 4.597 4.350 0.000 0.000 0.232 318 E C -0.817 175.946 176.600 0.271 0.000 1.026 318 E CA -0.171 56.493 56.400 0.439 0.000 0.772 318 E CB 1.199 31.187 29.700 0.480 0.000 1.310 318 E HN -0.033 nan 8.360 nan 0.000 0.413 319 T N 1.935 116.580 114.554 0.152 0.000 2.912 319 T HA 0.416 4.766 4.350 0.000 0.000 0.288 319 T C -2.573 172.049 174.700 -0.130 0.000 1.030 319 T CA -2.086 59.998 62.100 -0.026 0.000 1.020 319 T CB 1.588 70.410 68.868 -0.076 0.000 1.056 319 T HN 0.025 nan 8.240 nan 0.000 0.480 320 P HA 0.212 nan 4.420 nan 0.000 0.265 320 P C -0.778 176.461 177.300 -0.103 0.000 1.222 320 P CA -0.156 62.809 63.100 -0.226 0.000 0.767 320 P CB 0.173 31.767 31.700 -0.176 0.000 0.801 321 I N 2.379 122.907 120.570 -0.070 0.000 2.648 321 I HA 0.488 4.658 4.170 0.000 0.000 0.304 321 I C 1.451 177.528 176.117 -0.067 0.000 1.009 321 I CA -0.284 60.980 61.300 -0.060 0.000 1.114 321 I CB 0.523 38.465 38.000 -0.096 0.000 1.293 321 I HN 0.609 nan 8.210 nan 0.000 0.449 322 G N 5.236 113.976 108.800 -0.100 0.000 2.594 322 G HA2 -0.231 3.729 3.960 0.000 0.000 0.297 322 G HA3 -0.231 3.729 3.960 0.000 0.000 0.297 322 G C -0.385 174.492 174.900 -0.039 0.000 1.273 322 G CA -0.113 44.945 45.100 -0.070 0.000 0.974 322 G HN 0.600 nan 8.290 nan 0.000 0.552 323 D N 1.260 121.648 120.400 -0.020 0.000 2.488 323 D HA 0.268 4.908 4.640 0.000 0.000 0.238 323 D C 1.553 177.841 176.300 -0.021 0.000 1.138 323 D CA 0.395 54.385 54.000 -0.016 0.000 0.873 323 D CB 0.621 41.419 40.800 -0.005 0.000 1.183 323 D HN 0.559 nan 8.370 nan 0.000 0.458 324 E N 1.375 121.558 120.200 -0.029 0.000 2.333 324 E HA -0.179 4.171 4.350 0.000 0.000 0.198 324 E C 1.215 177.790 176.600 -0.041 0.000 1.007 324 E CA 0.575 56.948 56.400 -0.046 0.000 0.845 324 E CB 0.177 29.849 29.700 -0.046 0.000 0.766 324 E HN 0.383 nan 8.360 nan 0.000 0.507 325 K N 0.945 121.335 120.400 -0.017 0.000 2.057 325 K HA -0.231 4.089 4.320 0.000 0.000 0.230 325 K C 0.676 177.276 176.600 -0.001 0.000 0.885 325 K CA 2.108 58.394 56.287 -0.001 0.000 1.000 325 K CB -0.296 32.213 32.500 0.014 0.000 0.664 325 K HN 0.248 nan 8.250 nan 0.000 0.621 326 D N -0.971 119.438 120.400 0.016 0.000 2.714 326 D HA 0.117 4.757 4.640 0.000 0.000 0.264 326 D C -1.384 174.962 176.300 0.077 0.000 1.231 326 D CA -0.262 53.766 54.000 0.045 0.000 0.802 326 D CB 0.884 41.732 40.800 0.081 0.000 1.319 326 D HN 0.075 nan 8.370 nan 0.000 0.528 327 S N 1.579 117.284 115.700 0.007 0.000 2.774 327 S HA 0.508 4.978 4.470 0.000 0.000 0.297 327 S C -1.128 173.498 174.600 0.045 0.000 1.143 327 S CA -0.551 57.719 58.200 0.117 0.000 1.090 327 S CB 0.154 63.435 63.200 0.136 0.000 1.019 327 S HN 0.202 nan 8.310 nan 0.000 0.482 328 F N 2.977 123.057 119.950 0.218 0.000 2.371 328 F HA 0.364 4.891 4.527 0.000 0.000 0.329 328 F C 1.150 177.185 175.800 0.392 0.000 1.107 328 F CA -0.414 57.726 58.000 0.232 0.000 1.137 328 F CB 0.704 39.789 39.000 0.143 0.000 1.214 328 F HN 0.771 nan 8.300 nan 0.000 0.536 329 Y N 1.066 121.605 120.300 0.400 0.000 2.395 329 Y HA 0.054 4.605 4.550 0.000 0.000 0.293 329 Y C 2.084 178.238 175.900 0.424 0.000 1.123 329 Y CA 1.511 59.833 58.100 0.370 0.000 1.227 329 Y CB -0.321 38.246 38.460 0.177 0.000 1.012 329 Y HN 0.662 nan 8.280 nan 0.000 0.552 330 G N -0.436 108.626 108.800 0.437 0.000 2.448 330 G HA2 -0.326 3.634 3.960 0.000 0.000 0.219 330 G HA3 -0.326 3.634 3.960 0.000 0.000 0.219 330 G C 1.250 176.193 174.900 0.071 0.000 1.127 330 G CA 1.085 46.328 45.100 0.238 0.000 0.766 330 G HN 0.498 nan 8.290 nan 0.000 0.552 331 D N -0.053 120.334 120.400 -0.021 0.000 2.264 331 D HA -0.079 4.561 4.640 0.000 0.000 0.208 331 D C 1.806 177.858 176.300 -0.413 0.000 0.966 331 D CA 0.537 54.366 54.000 -0.286 0.000 0.864 331 D CB -0.269 40.236 40.800 -0.492 0.000 0.933 331 D HN 0.357 nan 8.370 nan 0.000 0.499 332 F N 0.244 120.116 119.950 -0.130 0.000 2.512 332 F HA 0.246 4.773 4.527 0.000 0.000 0.296 332 F C 1.017 176.723 175.800 -0.157 0.000 1.110 332 F CA 0.092 57.987 58.000 -0.174 0.000 1.446 332 F CB -0.168 38.658 39.000 -0.291 0.000 1.092 332 F HN -0.118 nan 8.300 nan 0.000 0.554 333 I N 2.266 122.834 120.570 -0.003 0.000 2.436 333 I HA 0.108 4.278 4.170 0.000 0.000 0.289 333 I C -1.771 174.344 176.117 -0.003 0.000 1.083 333 I CA -1.739 59.564 61.300 0.005 0.000 1.372 333 I CB 0.157 38.184 38.000 0.046 0.000 1.408 333 I HN -0.154 nan 8.210 nan 0.000 0.516 334 P HA 0.069 nan 4.420 nan 0.000 0.274 334 P C -0.968 176.324 177.300 -0.013 0.000 1.260 334 P CA -0.446 62.647 63.100 -0.013 0.000 0.793 334 P CB 0.403 32.097 31.700 -0.010 0.000 1.048 335 D N -0.039 120.351 120.400 -0.017 0.000 2.163 335 D HA 0.102 4.742 4.640 0.000 0.000 0.248 335 D C -0.174 176.103 176.300 -0.039 0.000 1.035 335 D CA -0.429 53.560 54.000 -0.018 0.000 0.872 335 D CB 1.686 42.485 40.800 -0.001 0.000 1.183 335 D HN 0.372 nan 8.370 nan 0.000 0.445 336 E N 0.949 121.095 120.200 -0.091 0.000 2.508 336 E HA -0.000 4.350 4.350 0.000 0.000 0.217 336 E C 1.094 177.609 176.600 -0.141 0.000 0.896 336 E CA -0.136 56.188 56.400 -0.128 0.000 1.118 336 E CB 0.483 30.081 29.700 -0.170 0.000 1.133 336 E HN 0.566 nan 8.360 nan 0.000 0.526 337 H N 0.984 120.056 119.070 0.004 0.000 2.370 337 H HA 0.163 4.719 4.556 0.000 0.000 0.304 337 H C 0.980 176.307 175.328 -0.002 0.000 1.055 337 H CA 0.285 56.334 56.048 0.001 0.000 1.373 337 H CB 0.363 30.126 29.762 0.002 0.000 1.423 337 H HN 0.001 nan 8.280 nan 0.000 0.533 338 L N 3.824 125.136 121.223 0.147 0.000 2.584 338 L HA 0.071 4.411 4.340 0.000 0.000 0.272 338 L C -2.053 174.841 176.870 0.039 0.000 1.195 338 L CA -1.380 53.505 54.840 0.075 0.000 0.920 338 L CB -0.224 41.869 42.059 0.057 0.000 1.173 338 L HN -0.111 nan 8.230 nan 0.000 0.489 339 P HA 0.044 nan 4.420 nan 0.000 0.269 339 P C -0.191 177.110 177.300 0.003 0.000 1.263 339 P CA -0.281 62.825 63.100 0.011 0.000 0.813 339 P CB 0.570 32.274 31.700 0.006 0.000 0.868 340 S N 4.476 120.175 115.700 -0.002 0.000 2.558 340 S HA 0.058 4.528 4.470 0.000 0.000 0.288 340 S C -1.315 173.279 174.600 -0.009 0.000 1.318 340 S CA -0.653 57.544 58.200 -0.006 0.000 1.056 340 S CB -0.052 63.143 63.200 -0.008 0.000 0.853 340 S HN 0.231 nan 8.310 nan 0.000 0.505 341 P HA -0.259 nan 4.420 nan 0.000 0.228 341 P C 1.467 178.758 177.300 -0.015 0.000 1.153 341 P CA 1.695 64.788 63.100 -0.011 0.000 0.897 341 P CB -0.355 31.339 31.700 -0.011 0.000 0.782 342 V N -0.737 119.167 119.914 -0.016 0.000 2.392 342 V HA -0.257 3.863 4.120 0.000 0.000 0.249 342 V C 1.767 177.845 176.094 -0.027 0.000 1.059 342 V CA 2.387 64.674 62.300 -0.022 0.000 1.051 342 V CB -1.298 30.512 31.823 -0.022 0.000 0.658 342 V HN 0.124 nan 8.190 nan 0.000 0.455 343 D N 0.743 121.128 120.400 -0.024 0.000 2.162 343 D HA 0.034 4.674 4.640 0.000 0.000 0.203 343 D C 2.240 178.526 176.300 -0.023 0.000 0.967 343 D CA 1.433 55.418 54.000 -0.026 0.000 0.840 343 D CB -0.442 40.348 40.800 -0.018 0.000 0.972 343 D HN 0.434 nan 8.370 nan 0.000 0.482 344 A N 0.913 123.723 122.820 -0.017 0.000 1.972 344 A HA -0.009 4.311 4.320 0.000 0.000 0.219 344 A C 2.240 179.813 177.584 -0.018 0.000 1.169 344 A CA 1.971 53.999 52.037 -0.015 0.000 0.635 344 A CB -0.642 18.351 19.000 -0.012 0.000 0.810 344 A HN 0.232 nan 8.150 nan 0.000 0.446 345 A N -1.204 121.603 122.820 -0.021 0.000 1.929 345 A HA 0.007 4.328 4.320 0.000 0.000 0.216 345 A C 2.279 179.846 177.584 -0.030 0.000 1.176 345 A CA 2.064 54.087 52.037 -0.023 0.000 0.628 345 A CB -1.100 17.886 19.000 -0.023 0.000 0.816 345 A HN 0.405 nan 8.150 nan 0.000 0.444 346 T N 0.436 114.968 114.554 -0.037 0.000 2.569 346 T HA -0.208 4.142 4.350 0.000 0.000 0.263 346 T C 1.940 176.613 174.700 -0.044 0.000 1.074 346 T CA 1.899 63.969 62.100 -0.051 0.000 1.176 346 T CB -0.396 68.433 68.868 -0.065 0.000 0.863 346 T HN 0.613 nan 8.240 nan 0.000 0.410 347 Q N 0.904 120.682 119.800 -0.036 0.000 2.508 347 Q HA -0.068 4.272 4.340 0.000 0.000 0.214 347 Q C 2.489 178.476 176.000 -0.022 0.000 0.979 347 Q CA 1.064 56.850 55.803 -0.029 0.000 0.911 347 Q CB -0.192 28.532 28.738 -0.023 0.000 0.969 347 Q HN 0.594 nan 8.270 nan 0.000 0.504 348 S N 0.477 116.164 115.700 -0.022 0.000 2.335 348 S HA -0.139 4.331 4.470 0.000 0.000 0.217 348 S C 1.821 176.411 174.600 -0.017 0.000 1.032 348 S CA 0.611 58.801 58.200 -0.017 0.000 0.985 348 S CB -0.362 62.829 63.200 -0.016 0.000 0.896 348 S HN 0.424 nan 8.310 nan 0.000 0.445 349 L N 0.944 122.154 121.223 -0.021 0.000 2.017 349 L HA 0.049 4.390 4.340 0.000 0.000 0.208 349 L C 2.661 179.518 176.870 -0.021 0.000 1.073 349 L CA 1.644 56.472 54.840 -0.021 0.000 0.745 349 L CB -0.506 41.538 42.059 -0.026 0.000 0.894 349 L HN 0.515 nan 8.230 nan 0.000 0.432 350 L N -1.199 120.007 121.223 -0.029 0.000 1.997 350 L HA -0.321 4.019 4.340 0.000 0.000 0.216 350 L C 2.505 179.365 176.870 -0.018 0.000 1.074 350 L CA 2.311 57.133 54.840 -0.029 0.000 0.763 350 L CB -0.371 41.665 42.059 -0.038 0.000 0.890 350 L HN 0.256 nan 8.230 nan 0.000 0.434 351 S N -1.027 114.664 115.700 -0.015 0.000 2.387 351 S HA -0.155 4.315 4.470 0.000 0.000 0.226 351 S C 1.739 176.336 174.600 -0.005 0.000 1.026 351 S CA 1.111 59.306 58.200 -0.009 0.000 0.972 351 S CB -0.178 63.017 63.200 -0.008 0.000 0.814 351 S HN 0.471 nan 8.310 nan 0.000 0.477 352 E N 0.692 120.888 120.200 -0.007 0.000 2.058 352 E HA -0.193 4.157 4.350 0.000 0.000 0.194 352 E C 1.837 178.438 176.600 0.001 0.000 0.997 352 E CA 1.312 57.710 56.400 -0.003 0.000 0.801 352 E CB -0.040 29.657 29.700 -0.005 0.000 0.746 352 E HN 0.463 nan 8.360 nan 0.000 0.450 353 E N -0.207 119.993 120.200 -0.001 0.000 2.400 353 E HA 0.039 4.389 4.350 0.000 0.000 0.195 353 E C 1.790 178.395 176.600 0.008 0.000 1.012 353 E CA -0.081 56.321 56.400 0.004 0.000 0.875 353 E CB 0.316 30.015 29.700 -0.002 0.000 0.859 353 E HN 0.161 nan 8.360 nan 0.000 0.498 354 L N 0.442 121.667 121.223 0.003 0.000 2.313 354 L HA -0.087 4.253 4.340 0.000 0.000 0.214 354 L C 2.206 179.083 176.870 0.013 0.000 1.119 354 L CA 0.939 55.784 54.840 0.008 0.000 0.809 354 L CB 0.071 42.131 42.059 0.002 0.000 0.933 354 L HN 0.153 nan 8.230 nan 0.000 0.449 355 E N -0.039 120.167 120.200 0.010 0.000 2.170 355 E HA -0.153 4.197 4.350 0.000 0.000 0.191 355 E C 2.044 178.653 176.600 0.015 0.000 0.981 355 E CA 0.565 56.971 56.400 0.010 0.000 0.830 355 E CB 0.322 30.025 29.700 0.006 0.000 0.775 355 E HN 0.312 nan 8.360 nan 0.000 0.470 356 K N 0.013 120.424 120.400 0.018 0.000 2.057 356 K HA -0.057 4.263 4.320 0.000 0.000 0.206 356 K C 2.108 178.729 176.600 0.035 0.000 1.050 356 K CA 0.993 57.294 56.287 0.024 0.000 0.935 356 K CB -0.031 32.485 32.500 0.028 0.000 0.715 356 K HN 0.067 nan 8.250 nan 0.000 0.439 357 A N 1.381 124.229 122.820 0.046 0.000 1.930 357 A HA -0.127 4.194 4.320 0.000 0.000 0.217 357 A C 2.098 179.708 177.584 0.044 0.000 1.175 357 A CA 0.978 53.054 52.037 0.065 0.000 0.627 357 A CB -0.472 18.575 19.000 0.078 0.000 0.815 357 A HN 0.238 nan 8.150 nan 0.000 0.443 358 L N 0.725 121.966 121.223 0.031 0.000 2.083 358 L HA -0.159 4.181 4.340 0.000 0.000 0.209 358 L C 2.720 179.600 176.870 0.016 0.000 1.083 358 L CA 2.548 57.401 54.840 0.022 0.000 0.752 358 L CB -0.335 41.734 42.059 0.017 0.000 0.899 358 L HN 0.505 nan 8.230 nan 0.000 0.433 359 S N -1.534 114.174 115.700 0.015 0.000 2.395 359 S HA -0.116 4.354 4.470 0.000 0.000 0.225 359 S C 1.897 176.500 174.600 0.005 0.000 1.027 359 S CA 0.611 58.817 58.200 0.009 0.000 0.965 359 S CB -0.477 62.728 63.200 0.008 0.000 0.812 359 S HN 0.490 nan 8.310 nan 0.000 0.482 360 K N 0.513 120.917 120.400 0.006 0.000 2.486 360 K HA 0.291 4.612 4.320 0.000 0.000 0.194 360 K C 0.458 177.051 176.600 -0.012 0.000 1.033 360 K CA 0.041 56.324 56.287 -0.006 0.000 1.004 360 K CB -0.133 32.360 32.500 -0.011 0.000 0.798 360 K HN 0.400 nan 8.250 nan 0.000 0.495 361 L N 1.041 122.265 121.223 0.000 0.000 2.375 361 L HA 0.154 4.494 4.340 0.000 0.000 0.268 361 L C -0.320 176.551 176.870 0.001 0.000 1.058 361 L CA -0.561 54.280 54.840 0.001 0.000 0.803 361 L CB 1.577 43.645 42.059 0.016 0.000 1.212 361 L HN -0.015 nan 8.230 nan 0.000 0.451 362 S N 1.091 116.791 115.700 0.001 0.000 2.515 362 S HA -0.015 4.455 4.470 0.000 0.000 0.285 362 S C 0.916 175.519 174.600 0.005 0.000 1.265 362 S CA -0.302 57.899 58.200 0.001 0.000 1.079 362 S CB 0.563 63.764 63.200 0.001 0.000 0.877 362 S HN 0.728 nan 8.310 nan 0.000 0.493 363 E N 3.791 123.993 120.200 0.004 0.000 2.204 363 E HA -0.201 4.150 4.350 0.000 0.000 0.195 363 E C 1.757 178.361 176.600 0.006 0.000 0.990 363 E CA 0.532 56.935 56.400 0.005 0.000 0.821 363 E CB -0.111 29.592 29.700 0.004 0.000 0.750 363 E HN 0.558 nan 8.360 nan 0.000 0.477 364 R N 0.787 121.290 120.500 0.005 0.000 2.171 364 R HA -0.210 4.130 4.340 0.000 0.000 0.232 364 R C 1.717 178.021 176.300 0.007 0.000 1.116 364 R CA 2.313 58.416 56.100 0.005 0.000 0.901 364 R CB -0.164 30.138 30.300 0.004 0.000 0.850 364 R HN 0.144 nan 8.270 nan 0.000 0.431 365 E N -1.479 118.726 120.200 0.009 0.000 2.473 365 E HA 0.156 4.506 4.350 0.000 0.000 0.204 365 E C 1.175 177.783 176.600 0.013 0.000 0.994 365 E CA 0.442 56.849 56.400 0.011 0.000 0.945 365 E CB 0.746 30.453 29.700 0.011 0.000 0.990 365 E HN 0.386 nan 8.360 nan 0.000 0.493 366 A N 0.620 123.448 122.820 0.014 0.000 1.854 366 A HA -0.107 4.214 4.320 0.000 0.000 0.214 366 A C 2.035 179.628 177.584 0.015 0.000 1.192 366 A CA 1.044 53.091 52.037 0.017 0.000 0.611 366 A CB -0.279 18.732 19.000 0.019 0.000 0.832 366 A HN 0.156 nan 8.150 nan 0.000 0.442 367 M N -0.508 119.100 119.600 0.012 0.000 2.213 367 M HA -0.102 4.378 4.480 0.000 0.000 0.263 367 M C 2.140 178.446 176.300 0.009 0.000 1.062 367 M CA 1.011 56.317 55.300 0.010 0.000 1.105 367 M CB -0.642 31.963 32.600 0.008 0.000 1.385 367 M HN 0.263 nan 8.290 nan 0.000 0.417 368 V N 1.305 121.225 119.914 0.009 0.000 2.255 368 V HA -0.264 3.856 4.120 0.000 0.000 0.247 368 V C 2.277 178.377 176.094 0.010 0.000 1.051 368 V CA 1.813 64.118 62.300 0.009 0.000 1.018 368 V CB -0.496 31.332 31.823 0.009 0.000 0.641 368 V HN 0.458 nan 8.190 nan 0.000 0.445 369 L N -0.249 120.981 121.223 0.012 0.000 2.313 369 L HA -0.035 4.305 4.340 0.000 0.000 0.214 369 L C 2.457 179.335 176.870 0.013 0.000 1.119 369 L CA 1.037 55.885 54.840 0.013 0.000 0.809 369 L CB -0.636 41.432 42.059 0.016 0.000 0.933 369 L HN 0.278 nan 8.230 nan 0.000 0.449 370 K N 1.315 121.722 120.400 0.013 0.000 2.116 370 K HA -0.063 4.257 4.320 0.000 0.000 0.203 370 K C 1.881 178.487 176.600 0.010 0.000 1.052 370 K CA 1.263 57.557 56.287 0.012 0.000 0.952 370 K CB 0.131 32.639 32.500 0.013 0.000 0.729 370 K HN 0.336 nan 8.250 nan 0.000 0.446 371 L N 0.136 121.365 121.223 0.008 0.000 2.354 371 L HA 0.099 4.439 4.340 0.000 0.000 0.212 371 L C 1.772 178.646 176.870 0.007 0.000 1.091 371 L CA 0.227 55.071 54.840 0.007 0.000 0.828 371 L CB 0.017 42.080 42.059 0.006 0.000 0.973 371 L HN -0.107 nan 8.230 nan 0.000 0.461 372 R N -0.086 120.419 120.500 0.008 0.000 2.335 372 R HA 0.082 4.423 4.340 0.000 0.000 0.223 372 R C 1.200 177.505 176.300 0.008 0.000 0.940 372 R CA 0.409 56.513 56.100 0.007 0.000 1.086 372 R CB -0.057 30.247 30.300 0.007 0.000 1.073 372 R HN 0.201 nan 8.270 nan 0.000 0.504 373 K N -3.174 117.231 120.400 0.009 0.000 2.620 373 K HA 0.218 4.538 4.320 0.000 0.000 0.208 373 K C 1.215 177.821 176.600 0.010 0.000 1.582 373 K CA 0.585 56.879 56.287 0.010 0.000 1.083 373 K CB 1.319 33.826 32.500 0.012 0.000 1.420 373 K HN 0.180 nan 8.250 nan 0.000 0.582 374 G N 0.972 109.777 108.800 0.009 0.000 2.727 374 G HA2 -0.035 3.926 3.960 0.000 0.000 0.203 374 G HA3 -0.035 3.926 3.960 0.000 0.000 0.203 374 G C 1.129 176.032 174.900 0.005 0.000 1.117 374 G CA -0.046 45.059 45.100 0.007 0.000 0.817 374 G HN 0.001 nan 8.290 nan 0.000 0.553 375 L N 0.706 121.932 121.223 0.005 0.000 1.947 375 L HA 0.392 4.732 4.340 0.000 0.000 0.211 375 L C 1.130 178.001 176.870 0.003 0.000 1.098 375 L CA 1.327 56.169 54.840 0.003 0.000 0.767 375 L CB -0.380 41.681 42.059 0.003 0.000 0.891 375 L HN 0.111 nan 8.230 nan 0.000 0.436 376 I N -0.525 120.047 120.570 0.003 0.000 3.205 376 I HA 0.233 4.403 4.170 0.000 0.000 0.310 376 I C -0.592 175.528 176.117 0.004 0.000 1.089 376 I CA -1.126 60.176 61.300 0.003 0.000 1.023 376 I CB 0.771 38.773 38.000 0.002 0.000 1.269 376 I HN 0.310 nan 8.210 nan 0.000 0.512 377 D N 0.756 121.159 120.400 0.004 0.000 2.357 377 D HA 0.519 5.159 4.640 0.000 0.000 0.242 377 D C -0.180 176.124 176.300 0.006 0.000 1.153 377 D CA -0.193 53.811 54.000 0.006 0.000 0.918 377 D CB 1.308 42.111 40.800 0.006 0.000 1.181 377 D HN 0.720 nan 8.370 nan 0.000 0.435 385 E N 1.001 121.205 120.200 0.006 0.000 2.045 385 E HA -0.098 4.252 4.350 0.000 0.000 0.212 385 E C 2.505 179.109 176.600 0.006 0.000 1.039 385 E CA 3.817 60.221 56.400 0.006 0.000 0.860 385 E CB -1.418 28.286 29.700 0.007 0.000 0.776 385 E HN 2.007 nan 8.360 nan 0.000 0.467 386 V N 0.726 120.643 119.914 0.005 0.000 2.287 386 V HA 0.117 4.237 4.120 0.000 0.000 0.248 386 V C 2.843 178.939 176.094 0.004 0.000 1.053 386 V CA 3.058 65.360 62.300 0.004 0.000 1.027 386 V CB -1.158 30.667 31.823 0.003 0.000 0.646 386 V HN 0.631 nan 8.190 nan 0.000 0.447 387 G N -1.113 107.689 108.800 0.004 0.000 2.776 387 G HA2 0.199 4.159 3.960 0.000 0.000 0.209 387 G HA3 0.199 4.159 3.960 0.000 0.000 0.209 387 G C 1.531 176.433 174.900 0.004 0.000 1.145 387 G CA 1.245 46.347 45.100 0.004 0.000 0.791 387 G HN 0.952 nan 8.290 nan 0.000 0.530 388 A N -0.012 122.811 122.820 0.005 0.000 1.898 388 A HA 0.514 4.834 4.320 0.000 0.000 0.214 388 A C 1.302 178.889 177.584 0.005 0.000 1.183 388 A CA 0.983 53.023 52.037 0.006 0.000 0.622 388 A CB -0.502 18.502 19.000 0.007 0.000 0.824 388 A HN 0.692 nan 8.150 nan 0.000 0.444 389 F N -1.985 117.968 119.950 0.005 0.000 2.385 389 F HA 0.530 5.057 4.527 0.000 0.000 0.336 389 F C 1.422 177.225 175.800 0.004 0.000 1.100 389 F CA -1.373 56.630 58.000 0.005 0.000 1.116 389 F CB -0.916 38.087 39.000 0.005 0.000 1.166 389 F HN 0.577 nan 8.300 nan 0.000 0.511 390 F N 1.288 121.240 119.950 0.003 0.000 2.024 390 F HA 0.178 4.705 4.527 0.000 0.000 0.301 390 F C 2.165 177.967 175.800 0.002 0.000 1.256 390 F CA 2.549 60.550 58.000 0.003 0.000 1.205 390 F CB -1.203 37.799 39.000 0.003 0.000 0.943 390 F HN 0.910 nan 8.300 nan 0.000 0.529 391 G N -0.770 108.032 108.800 0.002 0.000 2.673 391 G HA2 0.344 4.304 3.960 0.000 0.000 0.208 391 G HA3 0.344 4.304 3.960 0.000 0.000 0.208 391 G C 0.544 175.446 174.900 0.002 0.000 1.128 391 G CA 0.721 45.822 45.100 0.002 0.000 0.805 391 G HN 0.663 nan 8.290 nan 0.000 0.526 392 V N 2.967 122.883 119.914 0.002 0.000 2.585 392 V HA 0.197 4.317 4.120 0.000 0.000 0.296 392 V C 1.107 177.203 176.094 0.003 0.000 1.035 392 V CA -0.237 62.065 62.300 0.002 0.000 1.084 392 V CB 0.463 32.287 31.823 0.003 0.000 0.953 392 V HN 0.268 nan 8.190 nan 0.000 0.483 393 T N 4.283 118.839 114.554 0.003 0.000 2.887 393 T HA 0.042 4.392 4.350 0.000 0.000 0.371 393 T C 1.331 176.033 174.700 0.003 0.000 1.126 393 T CA 0.002 62.103 62.100 0.003 0.000 1.043 393 T CB 0.259 69.128 68.868 0.002 0.000 1.362 393 T HN 0.695 nan 8.240 nan 0.000 0.525 394 R N 0.455 120.958 120.500 0.004 0.000 2.161 394 R HA 0.082 4.422 4.340 0.000 0.000 0.213 394 R C 2.097 178.400 176.300 0.004 0.000 1.055 394 R CA 1.401 57.504 56.100 0.004 0.000 0.996 394 R CB -0.611 29.691 30.300 0.004 0.000 0.901 394 R HN 0.759 nan 8.270 nan 0.000 0.456 395 E N -0.201 120.002 120.200 0.004 0.000 2.150 395 E HA -0.106 4.244 4.350 0.000 0.000 0.193 395 E C 1.757 178.359 176.600 0.004 0.000 0.985 395 E CA 0.862 57.264 56.400 0.003 0.000 0.814 395 E CB 0.084 29.786 29.700 0.003 0.000 0.752 395 E HN 0.228 nan 8.360 nan 0.000 0.466 396 R N -0.266 120.237 120.500 0.004 0.000 2.210 396 R HA 0.081 4.421 4.340 0.000 0.000 0.203 396 R C 2.061 178.364 176.300 0.006 0.000 1.010 396 R CA 0.173 56.276 56.100 0.004 0.000 1.008 396 R CB 0.141 30.443 30.300 0.004 0.000 0.923 396 R HN 0.205 nan 8.270 nan 0.000 0.469 397 I N 0.199 120.772 120.570 0.006 0.000 2.072 397 I HA -0.309 3.861 4.170 0.000 0.000 0.235 397 I C 2.641 178.763 176.117 0.009 0.000 1.058 397 I CA 1.298 62.602 61.300 0.008 0.000 1.320 397 I CB -0.408 37.596 38.000 0.007 0.000 1.047 397 I HN 0.125 nan 8.210 nan 0.000 0.397 398 R N 0.879 121.384 120.500 0.009 0.000 2.119 398 R HA -0.275 4.065 4.340 0.000 0.000 0.246 398 R C 2.282 178.588 176.300 0.010 0.000 1.146 398 R CA 1.956 58.062 56.100 0.010 0.000 0.962 398 R CB -0.300 30.005 30.300 0.008 0.000 0.863 398 R HN 0.443 nan 8.270 nan 0.000 0.442 399 Q N 0.131 119.936 119.800 0.008 0.000 1.985 399 Q HA -0.196 4.144 4.340 0.000 0.000 0.207 399 Q C 2.225 178.231 176.000 0.010 0.000 0.996 399 Q CA 2.393 58.201 55.803 0.008 0.000 0.851 399 Q CB -0.117 28.624 28.738 0.006 0.000 0.921 399 Q HN 0.461 nan 8.270 nan 0.000 0.418 400 I N -0.185 120.391 120.570 0.010 0.000 2.406 400 I HA -0.197 3.973 4.170 0.000 0.000 0.249 400 I C 2.396 178.523 176.117 0.017 0.000 1.122 400 I CA 0.874 62.181 61.300 0.012 0.000 1.431 400 I CB -0.383 37.624 38.000 0.010 0.000 1.087 400 I HN 0.358 nan 8.210 nan 0.000 0.424 401 E N 2.007 122.217 120.200 0.017 0.000 2.021 401 E HA -0.271 4.079 4.350 0.000 0.000 0.200 401 E C 1.867 178.482 176.600 0.026 0.000 1.015 401 E CA 1.995 58.408 56.400 0.021 0.000 0.824 401 E CB -0.038 29.673 29.700 0.018 0.000 0.762 401 E HN 0.389 nan 8.360 nan 0.000 0.454 402 N N 0.079 118.793 118.700 0.024 0.000 2.331 402 N HA -0.089 4.651 4.740 0.000 0.000 0.180 402 N C 1.509 177.038 175.510 0.032 0.000 1.019 402 N CA 0.928 53.995 53.050 0.028 0.000 0.881 402 N CB -0.018 38.482 38.487 0.022 0.000 0.972 402 N HN 0.246 nan 8.380 nan 0.000 0.435 403 K N 0.528 120.944 120.400 0.027 0.000 2.166 403 K HA 0.191 4.511 4.320 0.000 0.000 0.201 403 K C 2.000 178.623 176.600 0.037 0.000 1.052 403 K CA 0.551 56.855 56.287 0.027 0.000 0.969 403 K CB 0.154 32.664 32.500 0.016 0.000 0.761 403 K HN 0.035 nan 8.250 nan 0.000 0.459 404 A N 1.028 123.869 122.820 0.035 0.000 1.897 404 A HA -0.087 4.234 4.320 0.000 0.000 0.215 404 A C 1.973 179.594 177.584 0.063 0.000 1.181 404 A CA 0.989 53.051 52.037 0.042 0.000 0.620 404 A CB -0.403 18.616 19.000 0.031 0.000 0.821 404 A HN 0.095 nan 8.150 nan 0.000 0.443 405 L N -0.286 120.972 121.223 0.058 0.000 2.127 405 L HA -0.138 4.202 4.340 0.000 0.000 0.211 405 L C 2.645 179.568 176.870 0.089 0.000 1.089 405 L CA 1.733 56.612 54.840 0.065 0.000 0.757 405 L CB -0.386 41.703 42.059 0.050 0.000 0.899 405 L HN 0.326 nan 8.230 nan 0.000 0.434 406 R N -1.468 119.090 120.500 0.098 0.000 2.100 406 R HA -0.074 4.266 4.340 0.000 0.000 0.220 406 R C 2.194 178.610 176.300 0.193 0.000 1.091 406 R CA 0.541 56.728 56.100 0.145 0.000 0.986 406 R CB -0.104 30.267 30.300 0.119 0.000 0.888 406 R HN 0.059 nan 8.270 nan 0.000 0.444 407 K N 0.778 121.267 120.400 0.148 0.000 2.097 407 K HA -0.034 4.286 4.320 0.000 0.000 0.206 407 K C 1.882 178.656 176.600 0.291 0.000 1.049 407 K CA 0.991 57.380 56.287 0.169 0.000 0.933 407 K CB -0.120 32.429 32.500 0.082 0.000 0.717 407 K HN 0.041 nan 8.250 nan 0.000 0.442 408 L N 1.011 122.388 121.223 0.257 0.000 2.046 408 L HA -0.204 4.136 4.340 0.000 0.000 0.208 408 L C 2.242 179.232 176.870 0.199 0.000 1.077 408 L CA 1.877 56.937 54.840 0.367 0.000 0.747 408 L CB -0.822 41.355 42.059 0.196 0.000 0.896 408 L HN 0.376 nan 8.230 nan 0.000 0.432 409 K N -1.303 119.168 120.400 0.118 0.000 2.116 409 K HA -0.191 4.130 4.320 0.000 0.000 0.203 409 K C 2.052 178.605 176.600 -0.078 0.000 1.052 409 K CA 1.163 57.445 56.287 -0.008 0.000 0.952 409 K CB -0.447 32.064 32.500 0.018 0.000 0.729 409 K HN 0.075 nan 8.250 nan 0.000 0.446 410 Y N 2.015 122.342 120.300 0.045 0.000 2.395 410 Y HA -0.101 4.449 4.550 0.000 0.000 0.293 410 Y C 2.596 178.530 175.900 0.057 0.000 1.123 410 Y CA 1.461 59.585 58.100 0.039 0.000 1.227 410 Y CB 0.080 38.570 38.460 0.049 0.000 1.012 410 Y HN 0.362 nan 8.280 nan 0.000 0.552 411 H N -1.592 117.540 119.070 0.103 0.000 2.436 411 H HA -0.016 4.540 4.556 0.000 0.000 0.294 411 H C 1.121 176.454 175.328 0.008 0.000 1.048 411 H CA 1.270 57.354 56.048 0.060 0.000 1.353 411 H CB -0.050 29.744 29.762 0.053 0.000 1.414 411 H HN 0.191 nan 8.280 nan 0.000 0.536 412 E N 1.141 120.944 120.200 -0.662 0.000 2.409 412 E HA -0.033 4.317 4.350 0.000 0.000 0.198 412 E C 2.056 178.501 176.600 -0.258 0.000 1.024 412 E CA 0.438 56.542 56.400 -0.492 0.000 0.861 412 E CB 0.087 29.549 29.700 -0.397 0.000 0.788 412 E HN 0.483 nan 8.360 nan 0.000 0.521 413 S N 0.286 115.839 115.700 -0.245 0.000 2.406 413 S HA -0.033 4.437 4.470 0.000 0.000 0.224 413 S C 1.863 176.390 174.600 -0.121 0.000 1.030 413 S CA 0.552 58.608 58.200 -0.240 0.000 0.958 413 S CB 0.275 63.193 63.200 -0.470 0.000 0.811 413 S HN 0.249 nan 8.310 nan 0.000 0.489 414 R N 1.395 121.862 120.500 -0.056 0.000 2.078 414 R HA -0.028 4.312 4.340 0.000 0.000 0.224 414 R C 0.174 176.466 176.300 -0.013 0.000 1.149 414 R CA 1.475 57.577 56.100 0.003 0.000 0.916 414 R CB -0.700 29.638 30.300 0.062 0.000 0.821 414 R HN 0.157 nan 8.270 nan 0.000 0.434 415 T N 2.791 117.335 114.554 -0.017 0.000 3.688 415 T HA 0.201 4.551 4.350 0.000 0.000 0.307 415 T C -0.445 174.221 174.700 -0.056 0.000 1.382 415 T CA -0.126 61.962 62.100 -0.020 0.000 1.136 415 T CB -0.131 68.743 68.868 0.011 0.000 1.207 415 T HN 0.216 nan 8.240 nan 0.000 0.854 416 R N 2.639 123.107 120.500 -0.053 0.000 2.816 416 R HA 0.013 4.353 4.340 0.000 0.000 0.344 416 R C 1.187 177.459 176.300 -0.047 0.000 1.065 416 R CA 0.448 56.513 56.100 -0.060 0.000 0.995 416 R CB 0.184 30.458 30.300 -0.044 0.000 0.984 416 R HN 0.544 nan 8.270 nan 0.000 0.435 417 K N 1.534 121.898 120.400 -0.059 0.000 2.344 417 K HA 0.042 4.362 4.320 0.000 0.000 0.200 417 K C 1.202 177.777 176.600 -0.041 0.000 1.132 417 K CA 0.291 56.551 56.287 -0.043 0.000 0.935 417 K CB 0.316 32.791 32.500 -0.043 0.000 1.089 417 K HN 0.173 nan 8.250 nan 0.000 0.496 418 L N 1.408 122.598 121.223 -0.055 0.000 2.307 418 L HA 0.116 4.457 4.340 0.000 0.000 0.211 418 L C 2.254 179.114 176.870 -0.016 0.000 1.099 418 L CA 1.027 55.843 54.840 -0.040 0.000 0.816 418 L CB -0.494 41.534 42.059 -0.052 0.000 0.952 418 L HN 0.098 nan 8.230 nan 0.000 0.455 419 R N 0.494 120.976 120.500 -0.031 0.000 2.159 419 R HA -0.222 4.119 4.340 0.000 0.000 0.249 419 R C 0.460 176.785 176.300 0.041 0.000 1.136 419 R CA 1.850 57.943 56.100 -0.011 0.000 0.951 419 R CB -0.530 29.751 30.300 -0.032 0.000 0.876 419 R HN 0.282 nan 8.270 nan 0.000 0.440 420 D N 1.513 121.932 120.400 0.031 0.000 2.429 420 D HA -0.095 4.545 4.640 0.000 0.000 0.253 420 D C -0.577 175.773 176.300 0.083 0.000 1.294 420 D CA 0.094 54.131 54.000 0.062 0.000 1.063 420 D CB -0.383 40.431 40.800 0.023 0.000 1.096 420 D HN 0.168 nan 8.370 nan 0.000 0.516 421 F N 3.384 123.318 119.950 -0.028 0.000 2.306 421 F HA -0.200 4.327 4.527 0.000 0.000 0.412 421 F C 0.850 176.639 175.800 -0.018 0.000 0.951 421 F CA 0.001 57.987 58.000 -0.023 0.000 1.022 421 F CB 0.218 39.206 39.000 -0.021 0.000 0.852 421 F HN 0.316 nan 8.300 nan 0.000 0.511 422 L N 3.036 124.031 121.223 -0.380 0.000 2.127 422 L HA -0.107 4.234 4.340 0.000 0.000 0.211 422 L C 0.848 177.368 176.870 -0.583 0.000 1.089 422 L CA 1.889 56.507 54.840 -0.371 0.000 0.757 422 L CB -0.540 41.397 42.059 -0.203 0.000 0.899 422 L HN 0.802 nan 8.230 nan 0.000 0.434 423 D N 0.000 119.804 120.400 -0.994 0.000 6.856 423 D HA 0.000 4.640 4.640 0.000 0.000 0.175 423 D CA 0.000 53.571 54.000 -0.716 0.000 0.868 423 D CB 0.000 40.620 40.800 -0.299 0.000 0.688 423 D HN 0.000 nan 8.370 nan 0.000 0.683