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 2r0d_1_A DATA FIRST_RESID 54 DATA SEQUENCE GHHHHHHGST TQRNAQIAMG RKKFNMDPKK GIQFLIENDL LQSSPEDVAQ DATA SEQUENCE FLYKGEGLNK TVIGDYLGER DDFNIKVLQA FVELHEFADL NLVQALRQFL DATA SEQUENCE WSFRLPGEAQ KIDRMMEAFA SRYCLCNPGV FQSTDTCYVL SFAIIMLNTS DATA SEQUENCE LHNHNVRDKP TAERFITMNR GINEGGDLPE ELLRNLYESI KNEPFKIPED DATA SEQUENCE DGNDLTHTFF NPDREGWLLK LGGRVKTWKR RWFILTDNCL YYFEYTTDKE DATA SEQUENCE PRGIIPLENL SIREVEDPRK PNCFELYNPS HKGQVIKACK TEADGRVVEG DATA SEQUENCE NHVVYRISAP SPEEKEEWMK SIKASISRDP FYDMLATRKR RIA 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 54 G HA2 0.000 nan 3.960 nan 0.000 0.244 54 G HA3 0.000 4.009 3.960 0.081 0.000 0.244 54 G C 0.000 174.903 174.900 0.006 0.000 0.946 54 G CA 0.000 45.062 45.100 -0.064 0.000 0.502 55 H N 2.145 121.246 119.070 0.051 0.000 2.928 55 H HA 0.235 4.839 4.556 0.081 0.000 0.338 55 H C 0.343 175.704 175.328 0.056 0.000 1.047 55 H CA 0.401 56.442 56.048 -0.012 0.000 1.435 55 H CB -0.018 29.669 29.762 -0.125 0.000 1.428 55 H HN 0.431 nan 8.280 nan 0.000 0.590 56 H N 2.374 121.430 119.070 -0.023 0.000 2.603 56 H HA 0.194 4.799 4.556 0.081 0.000 0.370 56 H C 0.342 175.511 175.328 -0.266 0.000 1.225 56 H CA -0.355 55.658 56.048 -0.058 0.000 1.410 56 H CB 1.063 30.790 29.762 -0.058 0.000 1.495 56 H HN 0.569 nan 8.280 nan 0.000 0.602 57 H N -0.099 118.989 119.070 0.030 0.000 2.731 57 H HA 0.175 4.779 4.556 0.081 0.000 0.368 57 H C 0.031 175.289 175.328 -0.117 0.000 1.168 57 H CA -0.823 55.197 56.048 -0.048 0.000 1.181 57 H CB 1.442 31.205 29.762 0.002 0.000 1.743 57 H HN 0.581 nan 8.280 nan 0.000 0.547 58 H N 0.641 119.720 119.070 0.014 0.000 2.757 58 H HA -0.034 4.570 4.556 0.081 0.000 0.370 58 H C 0.134 175.362 175.328 -0.167 0.000 1.172 58 H CA 0.503 56.450 56.048 -0.168 0.000 1.426 58 H CB 0.705 30.158 29.762 -0.515 0.000 1.438 58 H HN 0.448 nan 8.280 nan 0.000 0.612 59 H N 2.872 121.904 119.070 -0.064 0.000 2.690 59 H HA 0.116 4.721 4.556 0.081 0.000 0.289 59 H C -0.382 174.873 175.328 -0.121 0.000 1.089 59 H CA -0.353 55.657 56.048 -0.063 0.000 1.299 59 H CB -0.510 29.249 29.762 -0.005 0.000 1.405 59 H HN 0.455 nan 8.280 nan 0.000 0.463 60 H N 2.946 122.190 119.070 0.290 0.000 2.562 60 H HA 0.249 4.854 4.556 0.081 0.000 0.314 60 H C 0.828 176.204 175.328 0.080 0.000 1.079 60 H CA -0.258 55.860 56.048 0.117 0.000 1.349 60 H CB 1.087 30.901 29.762 0.087 0.000 1.432 60 H HN 0.801 nan 8.280 nan 0.000 0.479 61 G N 1.511 110.365 108.800 0.090 0.000 2.539 61 G HA2 0.109 4.117 3.960 0.081 0.000 0.258 61 G HA3 0.109 4.117 3.960 0.081 0.000 0.258 61 G C 0.183 175.113 174.900 0.050 0.000 1.202 61 G CA -0.494 44.611 45.100 0.009 0.000 0.851 61 G HN 0.536 nan 8.290 nan 0.000 0.556 62 S N -1.168 114.553 115.700 0.036 0.000 2.549 62 S HA 0.279 4.798 4.470 0.081 0.000 0.283 62 S C 1.466 176.077 174.600 0.018 0.000 1.320 62 S CA 0.283 58.503 58.200 0.033 0.000 1.058 62 S CB 0.528 63.746 63.200 0.031 0.000 0.882 62 S HN 0.877 nan 8.310 nan 0.000 0.498 63 T N 1.186 115.750 114.554 0.015 0.000 3.085 63 T HA 0.137 4.536 4.350 0.081 0.000 0.264 63 T C 1.517 176.225 174.700 0.013 0.000 1.019 63 T CA 0.085 62.191 62.100 0.009 0.000 0.910 63 T CB -0.157 68.712 68.868 0.002 0.000 1.059 63 T HN 0.553 nan 8.240 nan 0.000 0.542 64 T N 2.493 117.056 114.554 0.016 0.000 2.652 64 T HA -0.138 4.261 4.350 0.081 0.000 0.267 64 T C 2.053 176.767 174.700 0.023 0.000 1.039 64 T CA 1.302 63.413 62.100 0.018 0.000 1.153 64 T CB -0.233 68.647 68.868 0.019 0.000 0.863 64 T HN 0.249 nan 8.240 nan 0.000 0.428 65 Q N 0.603 120.416 119.800 0.022 0.000 2.079 65 Q HA 0.017 4.406 4.340 0.081 0.000 0.200 65 Q C 2.437 178.456 176.000 0.032 0.000 0.974 65 Q CA 1.198 57.017 55.803 0.027 0.000 0.840 65 Q CB -0.400 28.350 28.738 0.021 0.000 0.898 65 Q HN 0.473 nan 8.270 nan 0.000 0.430 66 R N 0.616 121.129 120.500 0.022 0.000 2.073 66 R HA -0.115 4.274 4.340 0.081 0.000 0.234 66 R C 1.645 177.968 176.300 0.037 0.000 1.134 66 R CA 1.345 57.459 56.100 0.023 0.000 0.952 66 R CB 0.060 30.366 30.300 0.010 0.000 0.850 66 R HN 0.198 nan 8.270 nan 0.000 0.433 67 N N 0.547 119.266 118.700 0.032 0.000 2.166 67 N HA -0.129 4.660 4.740 0.081 0.000 0.186 67 N C 1.492 177.030 175.510 0.047 0.000 1.019 67 N CA 1.483 54.553 53.050 0.034 0.000 0.856 67 N CB -0.336 38.164 38.487 0.023 0.000 0.993 67 N HN 0.314 nan 8.380 nan 0.000 0.426 68 A N 0.864 123.713 122.820 0.049 0.000 1.898 68 A HA -0.150 4.219 4.320 0.081 0.000 0.216 68 A C 2.140 179.783 177.584 0.097 0.000 1.181 68 A CA 1.210 53.282 52.037 0.058 0.000 0.620 68 A CB -0.521 18.509 19.000 0.051 0.000 0.819 68 A HN 0.310 nan 8.150 nan 0.000 0.442 69 Q N -0.544 119.331 119.800 0.127 0.000 2.050 69 Q HA -0.115 4.274 4.340 0.081 0.000 0.202 69 Q C 2.041 178.198 176.000 0.262 0.000 0.980 69 Q CA 1.575 57.517 55.803 0.231 0.000 0.840 69 Q CB -0.330 28.489 28.738 0.134 0.000 0.898 69 Q HN 0.732 nan 8.270 nan 0.000 0.424 70 I N 0.605 121.265 120.570 0.149 0.000 2.163 70 I HA -0.320 3.899 4.170 0.081 0.000 0.243 70 I C 2.408 178.597 176.117 0.119 0.000 1.085 70 I CA 1.188 62.567 61.300 0.131 0.000 1.347 70 I CB -0.384 37.665 38.000 0.082 0.000 1.044 70 I HN 0.181 nan 8.210 nan 0.000 0.408 71 A N -0.015 122.853 122.820 0.081 0.000 1.933 71 A HA -0.256 4.113 4.320 0.081 0.000 0.218 71 A C 2.254 179.850 177.584 0.019 0.000 1.175 71 A CA 1.853 53.918 52.037 0.047 0.000 0.628 71 A CB -0.573 18.445 19.000 0.030 0.000 0.814 71 A HN 0.392 nan 8.150 nan 0.000 0.444 72 M N 0.501 120.105 119.600 0.008 0.000 2.067 72 M HA -0.032 4.497 4.480 0.081 0.000 0.260 72 M C 2.010 178.143 176.300 -0.278 0.000 1.069 72 M CA 1.951 57.161 55.300 -0.150 0.000 1.117 72 M CB -1.232 31.268 32.600 -0.166 0.000 1.334 72 M HN 0.302 nan 8.290 nan 0.000 0.407 73 G N -0.220 108.535 108.800 -0.077 0.000 2.446 73 G HA2 -0.252 3.757 3.960 0.081 0.000 0.217 73 G HA3 -0.252 3.757 3.960 0.081 0.000 0.217 73 G C 1.730 176.700 174.900 0.117 0.000 1.168 73 G CA 1.090 46.239 45.100 0.081 0.000 0.771 73 G HN 0.521 nan 8.290 nan 0.000 0.551 74 R N 0.167 120.743 120.500 0.127 0.000 2.081 74 R HA -0.007 4.382 4.340 0.081 0.000 0.235 74 R C 2.555 178.929 176.300 0.123 0.000 1.131 74 R CA 1.359 57.545 56.100 0.144 0.000 0.960 74 R CB -0.278 30.072 30.300 0.083 0.000 0.856 74 R HN 0.342 nan 8.270 nan 0.000 0.436 75 K N 1.449 121.870 120.400 0.035 0.000 2.057 75 K HA -0.180 4.189 4.320 0.081 0.000 0.207 75 K C 1.796 178.395 176.600 -0.002 0.000 1.049 75 K CA 1.555 57.844 56.287 0.004 0.000 0.931 75 K CB 0.088 32.562 32.500 -0.044 0.000 0.714 75 K HN 0.014 nan 8.250 nan 0.000 0.440 76 K N -0.279 120.091 120.400 -0.050 0.000 2.097 76 K HA -0.139 4.230 4.320 0.081 0.000 0.205 76 K C 1.941 178.559 176.600 0.029 0.000 1.050 76 K CA 1.480 57.728 56.287 -0.065 0.000 0.938 76 K CB -0.242 32.145 32.500 -0.189 0.000 0.718 76 K HN 0.140 nan 8.250 nan 0.000 0.442 77 F N 2.423 122.368 119.950 -0.009 0.000 2.095 77 F HA -0.221 4.354 4.527 0.081 0.000 0.298 77 F C 1.606 177.412 175.800 0.010 0.000 1.104 77 F CA 1.458 59.478 58.000 0.034 0.000 1.232 77 F CB -0.092 38.982 39.000 0.124 0.000 0.987 77 F HN 0.035 nan 8.300 nan 0.000 0.475 78 N N 0.054 118.858 118.700 0.173 0.000 2.453 78 N HA -0.112 4.676 4.740 0.081 0.000 0.183 78 N C 1.698 177.175 175.510 -0.055 0.000 1.041 78 N CA 1.318 54.409 53.050 0.069 0.000 0.900 78 N CB -0.242 38.315 38.487 0.117 0.000 0.961 78 N HN 0.442 nan 8.380 nan 0.000 0.443 79 M N -1.002 118.559 119.600 -0.066 0.000 2.429 79 M HA 0.044 4.573 4.480 0.081 0.000 0.265 79 M C -0.201 176.033 176.300 -0.110 0.000 1.120 79 M CA 0.716 55.972 55.300 -0.074 0.000 1.173 79 M CB 0.474 33.042 32.600 -0.053 0.000 1.343 79 M HN -0.148 nan 8.290 nan 0.000 0.464 80 D N -0.335 119.975 120.400 -0.150 0.000 2.470 80 D HA 0.180 4.868 4.640 0.081 0.000 0.233 80 D C -2.340 173.809 176.300 -0.251 0.000 1.372 80 D CA -1.446 52.460 54.000 -0.157 0.000 0.994 80 D CB 1.907 42.662 40.800 -0.075 0.000 1.377 80 D HN -0.137 nan 8.370 nan 0.000 0.586 81 P HA -0.119 nan 4.420 nan 0.000 0.218 81 P C 1.311 178.515 177.300 -0.161 0.000 1.149 81 P CA 0.752 63.423 63.100 -0.714 0.000 0.817 81 P CB 0.737 31.984 31.700 -0.756 0.000 0.785 82 K N 0.586 121.003 120.400 0.029 0.000 2.057 82 K HA -0.117 4.252 4.320 0.081 0.000 0.206 82 K C 2.172 178.816 176.600 0.073 0.000 1.050 82 K CA 1.332 57.702 56.287 0.138 0.000 0.935 82 K CB -0.082 32.506 32.500 0.147 0.000 0.715 82 K HN -0.033 nan 8.250 nan 0.000 0.439 83 K N -0.596 119.825 120.400 0.035 0.000 2.062 83 K HA -0.058 4.311 4.320 0.081 0.000 0.205 83 K C 2.154 178.810 176.600 0.094 0.000 1.051 83 K CA 1.213 57.528 56.287 0.047 0.000 0.941 83 K CB -0.155 32.353 32.500 0.013 0.000 0.719 83 K HN 0.294 nan 8.250 nan 0.000 0.440 84 G N 1.608 110.469 108.800 0.101 0.000 2.418 84 G HA2 -0.228 3.781 3.960 0.081 0.000 0.217 84 G HA3 -0.228 3.781 3.960 0.081 0.000 0.217 84 G C 1.526 176.559 174.900 0.221 0.000 1.158 84 G CA 0.637 45.863 45.100 0.209 0.000 0.771 84 G HN 0.118 nan 8.290 nan 0.000 0.545 85 I N 0.148 120.823 120.570 0.176 0.000 2.179 85 I HA -0.196 4.023 4.170 0.081 0.000 0.242 85 I C 2.842 178.961 176.117 0.004 0.000 1.088 85 I CA 1.512 62.826 61.300 0.024 0.000 1.357 85 I CB -0.205 37.821 38.000 0.043 0.000 1.051 85 I HN 0.184 nan 8.210 nan 0.000 0.409 86 Q N 0.936 120.762 119.800 0.044 0.000 2.096 86 Q HA -0.277 4.112 4.340 0.081 0.000 0.204 86 Q C 2.067 178.092 176.000 0.041 0.000 0.982 86 Q CA 2.052 57.868 55.803 0.021 0.000 0.850 86 Q CB -0.630 28.126 28.738 0.029 0.000 0.901 86 Q HN 0.505 nan 8.270 nan 0.000 0.422 87 F N -0.205 119.723 119.950 -0.036 0.000 2.126 87 F HA -0.156 4.420 4.527 0.081 0.000 0.299 87 F C 1.570 177.337 175.800 -0.054 0.000 1.096 87 F CA 1.452 59.433 58.000 -0.032 0.000 1.255 87 F CB -0.163 38.831 39.000 -0.010 0.000 0.997 87 F HN 0.130 nan 8.300 nan 0.000 0.479 88 L N -0.108 121.123 121.223 0.014 0.000 2.093 88 L HA -0.210 4.179 4.340 0.081 0.000 0.208 88 L C 2.451 179.198 176.870 -0.205 0.000 1.085 88 L CA 1.192 55.953 54.840 -0.133 0.000 0.755 88 L CB -0.613 41.344 42.059 -0.170 0.000 0.904 88 L HN 0.204 nan 8.230 nan 0.000 0.435 89 I N -0.232 120.241 120.570 -0.162 0.000 2.142 89 I HA -0.288 3.931 4.170 0.081 0.000 0.240 89 I C 2.389 178.415 176.117 -0.153 0.000 1.078 89 I CA 1.430 62.650 61.300 -0.134 0.000 1.343 89 I CB -0.319 37.623 38.000 -0.096 0.000 1.046 89 I HN 0.264 nan 8.210 nan 0.000 0.405 90 E N 0.695 120.787 120.200 -0.181 0.000 2.160 90 E HA -0.179 4.219 4.350 0.081 0.000 0.195 90 E C 1.167 177.620 176.600 -0.246 0.000 0.991 90 E CA 0.895 57.180 56.400 -0.192 0.000 0.810 90 E CB -0.088 29.500 29.700 -0.187 0.000 0.742 90 E HN 0.464 nan 8.360 nan 0.000 0.466 91 N N 0.974 119.457 118.700 -0.361 0.000 2.276 91 N HA -0.022 4.766 4.740 0.081 0.000 0.212 91 N C -0.793 174.592 175.510 -0.207 0.000 1.127 91 N CA 0.249 53.093 53.050 -0.342 0.000 0.834 91 N CB 0.642 38.785 38.487 -0.574 0.000 1.014 91 N HN 0.034 nan 8.380 nan 0.000 0.491 92 D N -0.010 120.293 120.400 -0.162 0.000 2.772 92 D HA -0.168 4.521 4.640 0.081 0.000 0.233 92 D C 0.497 176.742 176.300 -0.091 0.000 1.143 92 D CA 0.451 54.388 54.000 -0.106 0.000 0.700 92 D CB -1.051 39.701 40.800 -0.080 0.000 1.076 92 D HN 0.347 nan 8.370 nan 0.000 0.430 93 L N -1.096 120.060 121.223 -0.111 0.000 2.693 93 L HA 0.342 4.731 4.340 0.081 0.000 0.235 93 L C 0.076 176.892 176.870 -0.090 0.000 1.127 93 L CA -0.145 54.647 54.840 -0.081 0.000 0.914 93 L CB 0.474 42.492 42.059 -0.068 0.000 1.193 93 L HN 0.127 nan 8.230 nan 0.000 0.502 94 L N -0.527 120.629 121.223 -0.112 0.000 2.549 94 L HA 0.403 4.792 4.340 0.081 0.000 0.259 94 L C -1.071 175.756 176.870 -0.072 0.000 0.934 94 L CA -0.334 54.434 54.840 -0.120 0.000 0.865 94 L CB 1.693 43.595 42.059 -0.262 0.000 1.352 94 L HN -0.172 nan 8.230 nan 0.000 0.410 95 Q N 1.097 120.882 119.800 -0.025 0.000 2.256 95 Q HA 0.396 4.784 4.340 0.081 0.000 0.232 95 Q C 0.702 176.727 176.000 0.041 0.000 0.965 95 Q CA 0.416 56.222 55.803 0.006 0.000 0.908 95 Q CB 1.504 30.257 28.738 0.025 0.000 1.209 95 Q HN 0.778 nan 8.270 nan 0.000 0.489 96 S N -1.526 114.209 115.700 0.060 0.000 2.575 96 S HA 0.029 4.548 4.470 0.081 0.000 0.215 96 S C 0.792 175.545 174.600 0.255 0.000 0.966 96 S CA -0.085 58.177 58.200 0.103 0.000 0.911 96 S CB 0.025 63.241 63.200 0.028 0.000 0.780 96 S HN 0.522 nan 8.310 nan 0.000 0.514 97 S N 1.922 117.747 115.700 0.208 0.000 2.585 97 S HA 0.360 4.878 4.470 0.081 0.000 0.273 97 S C -1.845 172.881 174.600 0.210 0.000 1.339 97 S CA -0.984 57.347 58.200 0.218 0.000 1.028 97 S CB 0.741 64.010 63.200 0.114 0.000 0.906 97 S HN -0.001 nan 8.310 nan 0.000 0.528 98 P HA -0.103 nan 4.420 nan 0.000 0.216 98 P C 0.956 178.230 177.300 -0.043 0.000 1.150 98 P CA 1.321 64.266 63.100 -0.259 0.000 0.843 98 P CB 0.006 31.514 31.700 -0.320 0.000 0.787 99 E N -0.829 119.380 120.200 0.015 0.000 2.150 99 E HA -0.137 4.262 4.350 0.081 0.000 0.193 99 E C 1.731 178.381 176.600 0.084 0.000 0.985 99 E CA 1.016 57.441 56.400 0.043 0.000 0.814 99 E CB -0.754 28.962 29.700 0.027 0.000 0.752 99 E HN 0.323 nan 8.360 nan 0.000 0.466 100 D N -0.272 120.188 120.400 0.101 0.000 2.123 100 D HA -0.068 4.620 4.640 0.081 0.000 0.200 100 D C 1.929 178.334 176.300 0.175 0.000 0.976 100 D CA 0.782 54.853 54.000 0.118 0.000 0.831 100 D CB 0.112 40.970 40.800 0.096 0.000 0.974 100 D HN 0.048 nan 8.370 nan 0.000 0.469 101 V N 1.792 121.829 119.914 0.205 0.000 2.427 101 V HA -0.191 3.978 4.120 0.081 0.000 0.248 101 V C 2.598 178.892 176.094 0.334 0.000 1.051 101 V CA 1.606 64.077 62.300 0.285 0.000 1.048 101 V CB -0.677 31.361 31.823 0.359 0.000 0.666 101 V HN 0.137 nan 8.190 nan 0.000 0.456 102 A N -0.150 122.826 122.820 0.259 0.000 1.902 102 A HA -0.305 4.063 4.320 0.081 0.000 0.217 102 A C 2.198 179.984 177.584 0.337 0.000 1.181 102 A CA 2.218 54.447 52.037 0.320 0.000 0.623 102 A CB -0.544 18.598 19.000 0.236 0.000 0.818 102 A HN 0.536 nan 8.150 nan 0.000 0.443 103 Q N -0.885 119.057 119.800 0.237 0.000 2.084 103 Q HA -0.176 4.213 4.340 0.081 0.000 0.202 103 Q C 1.714 177.869 176.000 0.257 0.000 0.978 103 Q CA 2.197 58.129 55.803 0.215 0.000 0.844 103 Q CB -0.674 28.151 28.738 0.145 0.000 0.898 103 Q HN 0.617 nan 8.270 nan 0.000 0.426 104 F N 0.190 120.199 119.950 0.099 0.000 2.091 104 F HA -0.191 4.385 4.527 0.082 0.000 0.299 104 F C 1.528 177.335 175.800 0.012 0.000 1.103 104 F CA 1.717 59.734 58.000 0.028 0.000 1.228 104 F CB -0.339 38.655 39.000 -0.010 0.000 0.984 104 F HN 0.154 nan 8.300 nan 0.000 0.477 105 L N -1.238 119.942 121.223 -0.071 0.000 2.093 105 L HA -0.206 4.183 4.340 0.081 0.000 0.208 105 L C 2.393 179.378 176.870 0.192 0.000 1.085 105 L CA 1.451 56.226 54.840 -0.108 0.000 0.755 105 L CB -1.139 40.994 42.059 0.124 0.000 0.904 105 L HN 0.237 nan 8.230 nan 0.000 0.435 106 Y N 1.495 121.935 120.300 0.232 0.000 2.145 106 Y HA -0.328 4.271 4.550 0.081 0.000 0.286 106 Y C 2.711 178.591 175.900 -0.033 0.000 1.145 106 Y CA 2.063 60.205 58.100 0.070 0.000 1.148 106 Y CB -0.080 38.306 38.460 -0.125 0.000 0.981 106 Y HN -0.019 nan 8.280 nan 0.000 0.507 107 K N 0.373 120.742 120.400 -0.053 0.000 2.026 107 K HA -0.003 4.366 4.320 0.081 0.000 0.208 107 K C 1.487 177.957 176.600 -0.217 0.000 1.048 107 K CA 1.479 57.675 56.287 -0.151 0.000 0.929 107 K CB -0.942 31.530 32.500 -0.046 0.000 0.713 107 K HN 0.466 nan 8.250 nan 0.000 0.439 108 G N 1.322 109.941 108.800 -0.302 0.000 2.283 108 G HA2 -0.358 3.651 3.960 0.081 0.000 0.280 108 G HA3 -0.358 3.651 3.960 0.081 0.000 0.280 108 G C -0.415 174.301 174.900 -0.308 0.000 1.029 108 G CA 0.676 45.545 45.100 -0.384 0.000 0.840 108 G HN 0.559 nan 8.290 nan 0.000 0.505 109 E N -0.090 119.953 120.200 -0.260 0.000 2.328 109 E HA 0.402 4.801 4.350 0.081 0.000 0.265 109 E C 1.576 178.089 176.600 -0.145 0.000 1.057 109 E CA 0.672 56.980 56.400 -0.153 0.000 0.916 109 E CB -0.354 29.294 29.700 -0.086 0.000 0.993 109 E HN 1.389 nan 8.360 nan 0.000 0.446 110 G N 4.189 112.926 108.800 -0.106 0.000 2.155 110 G HA2 -0.280 3.729 3.960 0.081 0.000 0.257 110 G HA3 -0.280 3.729 3.960 0.081 0.000 0.257 110 G C 0.117 174.966 174.900 -0.085 0.000 0.983 110 G CA 0.355 45.412 45.100 -0.073 0.000 0.676 110 G HN 0.477 nan 8.290 nan 0.000 0.528 111 L N 0.423 121.550 121.223 -0.160 0.000 2.307 111 L HA 0.380 4.769 4.340 0.081 0.000 0.282 111 L C 0.574 177.415 176.870 -0.048 0.000 1.051 111 L CA -1.087 53.660 54.840 -0.154 0.000 0.804 111 L CB 1.267 43.049 42.059 -0.461 0.000 1.197 111 L HN 0.154 nan 8.230 nan 0.000 0.431 112 N N 2.549 121.295 118.700 0.077 0.000 2.452 112 N HA 0.001 4.790 4.740 0.081 0.000 0.266 112 N C 0.497 176.034 175.510 0.044 0.000 1.175 112 N CA 0.264 53.340 53.050 0.042 0.000 0.945 112 N CB 1.115 39.637 38.487 0.058 0.000 1.063 112 N HN 0.571 nan 8.380 nan 0.000 0.472 113 K N 1.782 122.154 120.400 -0.045 0.000 2.366 113 K HA -0.018 4.350 4.320 0.081 0.000 0.198 113 K C 1.401 177.996 176.600 -0.008 0.000 1.044 113 K CA 0.903 57.159 56.287 -0.052 0.000 0.973 113 K CB 0.289 32.680 32.500 -0.182 0.000 0.767 113 K HN 0.535 nan 8.250 nan 0.000 0.475 114 T N 0.692 115.233 114.554 -0.022 0.000 2.737 114 T HA -0.096 4.303 4.350 0.081 0.000 0.265 114 T C 1.922 176.634 174.700 0.021 0.000 1.038 114 T CA 1.080 63.175 62.100 -0.008 0.000 1.144 114 T CB -0.060 68.791 68.868 -0.028 0.000 0.866 114 T HN -0.063 nan 8.240 nan 0.000 0.434 115 V N 1.592 121.521 119.914 0.025 0.000 2.343 115 V HA -0.131 4.038 4.120 0.081 0.000 0.247 115 V C 2.377 178.512 176.094 0.069 0.000 1.051 115 V CA 1.355 63.650 62.300 -0.008 0.000 1.036 115 V CB -0.689 31.078 31.823 -0.092 0.000 0.654 115 V HN 0.492 nan 8.190 nan 0.000 0.451 116 I N 0.930 121.610 120.570 0.184 0.000 2.151 116 I HA -0.221 3.998 4.170 0.081 0.000 0.243 116 I C 2.603 178.751 176.117 0.052 0.000 1.080 116 I CA 1.902 63.312 61.300 0.182 0.000 1.339 116 I CB -0.994 37.067 38.000 0.102 0.000 1.039 116 I HN 0.419 nan 8.210 nan 0.000 0.409 117 G N 0.323 109.163 108.800 0.066 0.000 2.402 117 G HA2 -0.226 3.782 3.960 0.081 0.000 0.216 117 G HA3 -0.226 3.782 3.960 0.081 0.000 0.216 117 G C 1.262 176.161 174.900 -0.002 0.000 1.162 117 G CA 0.809 45.929 45.100 0.034 0.000 0.777 117 G HN 0.285 nan 8.290 nan 0.000 0.539 118 D N -0.371 120.046 120.400 0.028 0.000 2.104 118 D HA -0.160 4.529 4.640 0.081 0.000 0.194 118 D C 1.936 178.253 176.300 0.028 0.000 0.994 118 D CA 1.065 55.075 54.000 0.016 0.000 0.830 118 D CB -0.368 40.434 40.800 0.004 0.000 0.959 118 D HN 0.423 nan 8.370 nan 0.000 0.452 119 Y N 1.058 121.320 120.300 -0.064 0.000 2.200 119 Y HA -0.067 4.531 4.550 0.081 0.000 0.290 119 Y C 2.257 178.128 175.900 -0.049 0.000 1.137 119 Y CA 1.112 59.191 58.100 -0.035 0.000 1.163 119 Y CB -0.263 38.205 38.460 0.013 0.000 0.988 119 Y HN -0.107 nan 8.280 nan 0.000 0.518 120 L N -0.603 120.611 121.223 -0.016 0.000 2.201 120 L HA -0.110 4.279 4.340 0.081 0.000 0.212 120 L C 2.510 179.274 176.870 -0.177 0.000 1.105 120 L CA 1.113 55.850 54.840 -0.172 0.000 0.775 120 L CB -0.847 40.982 42.059 -0.383 0.000 0.913 120 L HN 0.401 nan 8.230 nan 0.000 0.440 121 G N -1.047 107.672 108.800 -0.135 0.000 2.572 121 G HA2 -0.074 3.935 3.960 0.081 0.000 0.216 121 G HA3 -0.074 3.935 3.960 0.081 0.000 0.216 121 G C 0.659 175.517 174.900 -0.070 0.000 1.133 121 G CA -0.166 44.887 45.100 -0.079 0.000 0.791 121 G HN 0.194 nan 8.290 nan 0.000 0.538 122 E N 0.203 120.331 120.200 -0.120 0.000 2.436 122 E HA 0.066 4.465 4.350 0.081 0.000 0.262 122 E C 1.014 177.567 176.600 -0.079 0.000 1.063 122 E CA -0.030 56.303 56.400 -0.111 0.000 0.944 122 E CB 0.633 30.222 29.700 -0.184 0.000 0.950 122 E HN 0.273 nan 8.360 nan 0.000 0.444 123 R N 0.918 121.392 120.500 -0.045 0.000 2.236 123 R HA -0.029 4.359 4.340 0.081 0.000 0.208 123 R C -0.204 176.085 176.300 -0.018 0.000 1.036 123 R CA 0.186 56.274 56.100 -0.020 0.000 1.001 123 R CB 0.016 30.313 30.300 -0.004 0.000 0.896 123 R HN 0.449 nan 8.270 nan 0.000 0.464 124 D N 1.363 121.746 120.400 -0.029 0.000 2.472 124 D HA -0.058 4.631 4.640 0.081 0.000 0.237 124 D C 0.696 177.011 176.300 0.025 0.000 1.141 124 D CA 0.295 54.296 54.000 0.002 0.000 0.875 124 D CB 0.470 41.274 40.800 0.006 0.000 1.192 124 D HN -0.100 nan 8.370 nan 0.000 0.450 125 D N 0.717 121.150 120.400 0.055 0.000 2.133 125 D HA -0.217 4.472 4.640 0.081 0.000 0.195 125 D C 1.630 177.988 176.300 0.096 0.000 0.997 125 D CA 0.952 54.992 54.000 0.067 0.000 0.840 125 D CB -0.195 40.652 40.800 0.078 0.000 0.947 125 D HN 0.397 nan 8.370 nan 0.000 0.452 126 F N 1.741 121.687 119.950 -0.005 0.000 2.113 126 F HA -0.163 4.413 4.527 0.081 0.000 0.297 126 F C 1.886 177.685 175.800 -0.001 0.000 1.103 126 F CA 1.263 59.273 58.000 0.017 0.000 1.248 126 F CB -0.282 38.742 39.000 0.040 0.000 0.999 126 F HN -0.136 nan 8.300 nan 0.000 0.475 127 N N 0.739 119.439 118.700 0.000 0.000 2.166 127 N HA -0.182 4.607 4.740 0.081 0.000 0.186 127 N C 1.977 177.398 175.510 -0.149 0.000 1.019 127 N CA 1.851 54.786 53.050 -0.191 0.000 0.856 127 N CB -0.474 37.817 38.487 -0.328 0.000 0.993 127 N HN 0.342 nan 8.380 nan 0.000 0.426 128 I N 0.835 121.352 120.570 -0.089 0.000 2.226 128 I HA -0.282 3.937 4.170 0.081 0.000 0.245 128 I C 1.886 177.969 176.117 -0.055 0.000 1.100 128 I CA 1.266 62.536 61.300 -0.051 0.000 1.374 128 I CB -0.172 37.817 38.000 -0.019 0.000 1.057 128 I HN 0.153 nan 8.210 nan 0.000 0.413 129 K N 0.221 120.560 120.400 -0.102 0.000 2.097 129 K HA -0.097 4.272 4.320 0.081 0.000 0.205 129 K C 2.043 178.563 176.600 -0.134 0.000 1.050 129 K CA 1.022 57.238 56.287 -0.118 0.000 0.938 129 K CB -0.117 32.287 32.500 -0.161 0.000 0.718 129 K HN 0.144 nan 8.250 nan 0.000 0.442 130 V N 1.700 121.487 119.914 -0.212 0.000 2.295 130 V HA -0.241 3.928 4.120 0.081 0.000 0.246 130 V C 2.173 178.304 176.094 0.062 0.000 1.049 130 V CA 1.444 63.687 62.300 -0.095 0.000 1.024 130 V CB -0.427 31.372 31.823 -0.041 0.000 0.648 130 V HN 0.257 nan 8.190 nan 0.000 0.447 131 L N 0.351 121.591 121.223 0.027 0.000 1.990 131 L HA -0.233 4.155 4.340 0.081 0.000 0.213 131 L C 2.497 179.476 176.870 0.182 0.000 1.072 131 L CA 2.516 57.410 54.840 0.092 0.000 0.755 131 L CB -0.958 41.114 42.059 0.021 0.000 0.889 131 L HN 0.402 nan 8.230 nan 0.000 0.432 132 Q N -0.134 119.726 119.800 0.100 0.000 2.096 132 Q HA -0.177 4.211 4.340 0.081 0.000 0.204 132 Q C 2.122 178.184 176.000 0.103 0.000 0.982 132 Q CA 2.439 58.297 55.803 0.093 0.000 0.850 132 Q CB -0.629 28.135 28.738 0.043 0.000 0.901 132 Q HN 0.628 nan 8.270 nan 0.000 0.422 133 A N -0.669 122.206 122.820 0.091 0.000 1.930 133 A HA -0.109 4.259 4.320 0.081 0.000 0.217 133 A C 2.007 179.668 177.584 0.129 0.000 1.175 133 A CA 1.218 53.300 52.037 0.075 0.000 0.627 133 A CB -0.945 18.084 19.000 0.049 0.000 0.815 133 A HN 0.557 nan 8.150 nan 0.000 0.443 134 F N 0.761 120.757 119.950 0.077 0.000 2.102 134 F HA -0.164 4.412 4.527 0.081 0.000 0.298 134 F C 2.161 178.130 175.800 0.281 0.000 1.105 134 F CA 2.102 60.204 58.000 0.170 0.000 1.239 134 F CB -0.148 38.977 39.000 0.209 0.000 0.991 134 F HN 0.031 nan 8.300 nan 0.000 0.474 135 V N 0.075 120.215 119.914 0.376 0.000 2.548 135 V HA -0.235 3.934 4.120 0.081 0.000 0.249 135 V C 2.087 178.219 176.094 0.064 0.000 1.055 135 V CA 1.971 64.430 62.300 0.264 0.000 1.065 135 V CB -0.703 31.264 31.823 0.239 0.000 0.681 135 V HN 0.325 nan 8.190 nan 0.000 0.462 136 E N 0.041 120.247 120.200 0.009 0.000 2.268 136 E HA -0.119 4.280 4.350 0.081 0.000 0.195 136 E C 2.020 178.498 176.600 -0.203 0.000 0.995 136 E CA 0.764 57.112 56.400 -0.085 0.000 0.836 136 E CB -0.097 29.570 29.700 -0.056 0.000 0.763 136 E HN 0.540 nan 8.360 nan 0.000 0.491 137 L N 0.155 121.190 121.223 -0.313 0.000 2.478 137 L HA -0.023 4.365 4.340 0.081 0.000 0.223 137 L C 0.344 176.744 176.870 -0.783 0.000 1.140 137 L CA 0.168 54.607 54.840 -0.668 0.000 0.842 137 L CB -0.178 41.197 42.059 -1.140 0.000 0.953 137 L HN 0.076 nan 8.230 nan 0.000 0.452 138 H N -0.454 118.277 119.070 -0.565 0.000 2.525 138 H HA 0.231 4.836 4.556 0.082 0.000 0.339 138 H C -0.188 174.728 175.328 -0.686 0.000 1.109 138 H CA -0.325 55.396 56.048 -0.545 0.000 1.352 138 H CB 0.861 30.209 29.762 -0.690 0.000 1.461 138 H HN -0.185 nan 8.280 nan 0.000 0.533 139 E N 2.565 122.540 120.200 -0.376 0.000 2.063 139 E HA 0.177 4.576 4.350 0.081 0.000 0.265 139 E C -0.821 175.724 176.600 -0.091 0.000 0.919 139 E CA -0.299 55.956 56.400 -0.243 0.000 0.756 139 E CB -0.108 29.538 29.700 -0.091 0.000 1.120 139 E HN 0.455 nan 8.360 nan 0.000 0.414 140 F N 1.533 121.514 119.950 0.051 0.000 2.749 140 F HA 0.403 4.980 4.527 0.082 0.000 0.300 140 F C 1.145 176.903 175.800 -0.071 0.000 1.103 140 F CA -0.357 57.667 58.000 0.041 0.000 1.342 140 F CB -0.571 38.437 39.000 0.014 0.000 1.098 140 F HN 0.409 nan 8.300 nan 0.000 0.586 141 A N 0.396 123.247 122.820 0.052 0.000 2.546 141 A HA 0.142 4.511 4.320 0.081 0.000 0.243 141 A C 0.987 178.578 177.584 0.012 0.000 1.063 141 A CA 0.393 52.414 52.037 -0.027 0.000 0.757 141 A CB -0.328 18.648 19.000 -0.039 0.000 0.991 141 A HN 0.478 nan 8.150 nan 0.000 0.503 142 D N -0.704 119.687 120.400 -0.015 0.000 3.041 142 D HA -0.142 4.547 4.640 0.081 0.000 0.220 142 D C -0.509 175.836 176.300 0.074 0.000 1.157 142 D CA 1.301 55.313 54.000 0.019 0.000 0.876 142 D CB -1.136 39.674 40.800 0.016 0.000 1.107 142 D HN 0.554 nan 8.370 nan 0.000 0.422 143 L N 0.773 122.073 121.223 0.129 0.000 2.334 143 L HA 0.325 4.714 4.340 0.081 0.000 0.276 143 L C 0.930 177.975 176.870 0.292 0.000 1.014 143 L CA -1.010 53.958 54.840 0.212 0.000 0.815 143 L CB 1.547 43.787 42.059 0.300 0.000 1.268 143 L HN -0.025 nan 8.230 nan 0.000 0.428 144 N N 1.580 120.416 118.700 0.228 0.000 2.317 144 N HA 0.015 4.804 4.740 0.081 0.000 0.245 144 N C 0.580 176.219 175.510 0.216 0.000 1.294 144 N CA -0.464 52.723 53.050 0.228 0.000 0.924 144 N CB 0.582 39.151 38.487 0.135 0.000 1.186 144 N HN 0.508 nan 8.380 nan 0.000 0.495 145 L N 0.579 121.846 121.223 0.073 0.000 2.083 145 L HA -0.041 4.348 4.340 0.081 0.000 0.209 145 L C 1.893 178.786 176.870 0.038 0.000 1.083 145 L CA 1.315 56.076 54.840 -0.133 0.000 0.752 145 L CB -0.575 41.429 42.059 -0.092 0.000 0.899 145 L HN 0.582 nan 8.230 nan 0.000 0.433 146 V N -0.624 119.341 119.914 0.085 0.000 2.343 146 V HA -0.330 3.839 4.120 0.081 0.000 0.247 146 V C 2.519 178.711 176.094 0.162 0.000 1.051 146 V CA 1.979 64.342 62.300 0.104 0.000 1.036 146 V CB -0.588 31.226 31.823 -0.015 0.000 0.654 146 V HN 0.550 nan 8.190 nan 0.000 0.451 147 Q N -0.267 119.621 119.800 0.146 0.000 2.079 147 Q HA -0.137 4.252 4.340 0.081 0.000 0.200 147 Q C 2.409 178.565 176.000 0.259 0.000 0.974 147 Q CA 1.692 57.602 55.803 0.178 0.000 0.840 147 Q CB -0.411 28.424 28.738 0.162 0.000 0.898 147 Q HN 0.674 nan 8.270 nan 0.000 0.430 148 A N 0.804 123.787 122.820 0.272 0.000 1.902 148 A HA -0.145 4.224 4.320 0.081 0.000 0.217 148 A C 2.052 179.774 177.584 0.230 0.000 1.181 148 A CA 1.048 53.246 52.037 0.269 0.000 0.623 148 A CB -0.607 18.452 19.000 0.099 0.000 0.818 148 A HN 0.282 nan 8.150 nan 0.000 0.443 149 L N -1.039 120.265 121.223 0.136 0.000 2.093 149 L HA -0.172 4.217 4.340 0.081 0.000 0.208 149 L C 2.853 179.751 176.870 0.046 0.000 1.085 149 L CA 1.150 55.919 54.840 -0.117 0.000 0.755 149 L CB -0.436 41.524 42.059 -0.166 0.000 0.904 149 L HN 0.363 nan 8.230 nan 0.000 0.435 150 R N -0.383 120.305 120.500 0.315 0.000 2.096 150 R HA -0.260 4.129 4.340 0.081 0.000 0.240 150 R C 2.281 178.747 176.300 0.278 0.000 1.139 150 R CA 1.937 58.232 56.100 0.325 0.000 0.952 150 R CB -0.464 29.993 30.300 0.261 0.000 0.854 150 R HN 0.458 nan 8.270 nan 0.000 0.436 151 Q N -0.086 119.930 119.800 0.360 0.000 2.050 151 Q HA -0.197 4.191 4.340 0.081 0.000 0.202 151 Q C 1.964 178.344 176.000 0.633 0.000 0.980 151 Q CA 1.499 57.596 55.803 0.489 0.000 0.840 151 Q CB -0.116 28.987 28.738 0.608 0.000 0.898 151 Q HN 0.230 nan 8.270 nan 0.000 0.424 152 F N 1.014 121.224 119.950 0.433 0.000 2.102 152 F HA -0.117 4.459 4.527 0.081 0.000 0.298 152 F C 1.693 177.573 175.800 0.134 0.000 1.105 152 F CA 1.215 59.411 58.000 0.325 0.000 1.239 152 F CB -0.171 38.883 39.000 0.090 0.000 0.991 152 F HN 0.058 nan 8.300 nan 0.000 0.474 153 L N -0.946 120.181 121.223 -0.160 0.000 2.610 153 L HA -0.166 4.222 4.340 0.081 0.000 0.232 153 L C 2.120 178.817 176.870 -0.288 0.000 1.149 153 L CA 0.202 54.718 54.840 -0.541 0.000 0.872 153 L CB -0.636 41.059 42.059 -0.607 0.000 0.992 153 L HN 0.451 nan 8.230 nan 0.000 0.447 154 W N -0.080 121.115 121.300 -0.176 0.000 2.576 154 W HA -0.055 4.653 4.660 0.080 0.000 0.270 154 W C 1.842 178.314 176.519 -0.077 0.000 1.255 154 W CA 0.636 57.918 57.345 -0.106 0.000 1.314 154 W CB 0.343 29.793 29.460 -0.016 0.000 1.101 154 W HN 0.088 nan 8.180 nan 0.000 0.595 155 S N 0.226 115.953 115.700 0.046 0.000 2.496 155 S HA 0.010 4.529 4.470 0.081 0.000 0.224 155 S C -0.086 174.662 174.600 0.245 0.000 0.996 155 S CA 0.818 59.137 58.200 0.198 0.000 0.927 155 S CB -0.231 63.332 63.200 0.605 0.000 0.774 155 S HN 0.313 nan 8.310 nan 0.000 0.524 156 F N -0.945 118.919 119.950 -0.143 0.000 2.807 156 F HA 0.634 5.210 4.527 0.082 0.000 0.316 156 F C -1.445 174.212 175.800 -0.239 0.000 1.162 156 F CA -1.531 56.362 58.000 -0.178 0.000 0.910 156 F CB 0.913 39.809 39.000 -0.174 0.000 1.314 156 F HN -0.476 nan 8.300 nan 0.000 0.454 157 R N 2.091 122.454 120.500 -0.228 0.000 2.393 157 R HA 0.510 4.899 4.340 0.081 0.000 0.310 157 R C -1.034 175.226 176.300 -0.067 0.000 0.968 157 R CA -0.927 54.992 56.100 -0.301 0.000 0.867 157 R CB 1.994 32.190 30.300 -0.174 0.000 1.124 157 R HN 0.796 nan 8.270 nan 0.000 0.450 158 L N 5.736 126.859 121.223 -0.168 0.000 2.513 158 L HA 0.069 4.458 4.340 0.081 0.000 0.272 158 L C -1.392 175.494 176.870 0.027 0.000 1.187 158 L CA -1.025 53.847 54.840 0.054 0.000 0.895 158 L CB 0.133 42.160 42.059 -0.053 0.000 1.147 158 L HN 0.264 nan 8.230 nan 0.000 0.483 159 P HA 0.005 nan 4.420 nan 0.000 0.271 159 P C 0.511 177.803 177.300 -0.012 0.000 1.244 159 P CA -0.241 62.868 63.100 0.015 0.000 0.793 159 P CB 0.653 32.363 31.700 0.016 0.000 0.984 160 G N -0.129 108.664 108.800 -0.012 0.000 2.683 160 G HA2 -0.027 3.981 3.960 0.081 0.000 0.213 160 G HA3 -0.027 3.981 3.960 0.081 0.000 0.213 160 G C 0.152 175.042 174.900 -0.016 0.000 1.142 160 G CA 0.085 45.175 45.100 -0.017 0.000 0.793 160 G HN 0.459 nan 8.290 nan 0.000 0.534 161 E N 0.283 120.480 120.200 -0.005 0.000 2.259 161 E HA 0.540 4.939 4.350 0.081 0.000 0.281 161 E C 1.260 177.874 176.600 0.023 0.000 1.037 161 E CA 0.190 56.599 56.400 0.016 0.000 0.854 161 E CB 1.595 31.308 29.700 0.022 0.000 1.051 161 E HN 0.047 nan 8.360 nan 0.000 0.409 162 A N 4.074 126.936 122.820 0.071 0.000 1.917 162 A HA -0.295 4.073 4.320 0.081 0.000 0.219 162 A C 1.921 179.636 177.584 0.219 0.000 1.182 162 A CA 1.860 54.003 52.037 0.177 0.000 0.633 162 A CB -0.534 18.639 19.000 0.289 0.000 0.819 162 A HN 0.722 nan 8.150 nan 0.000 0.448 163 Q N -0.115 119.774 119.800 0.148 0.000 2.167 163 Q HA -0.123 4.266 4.340 0.081 0.000 0.202 163 Q C 1.663 177.733 176.000 0.116 0.000 0.970 163 Q CA 1.740 57.623 55.803 0.133 0.000 0.855 163 Q CB -0.401 28.389 28.738 0.086 0.000 0.911 163 Q HN 0.693 nan 8.270 nan 0.000 0.438 164 K N 0.581 121.029 120.400 0.080 0.000 2.031 164 K HA 0.044 4.413 4.320 0.081 0.000 0.205 164 K C 2.376 179.026 176.600 0.084 0.000 1.049 164 K CA 1.147 57.468 56.287 0.056 0.000 0.939 164 K CB -0.103 32.410 32.500 0.022 0.000 0.717 164 K HN 0.175 nan 8.250 nan 0.000 0.438 165 I N 1.497 122.110 120.570 0.071 0.000 2.151 165 I HA -0.324 3.895 4.170 0.081 0.000 0.243 165 I C 2.252 178.530 176.117 0.269 0.000 1.080 165 I CA 1.583 62.932 61.300 0.083 0.000 1.339 165 I CB -0.376 37.505 38.000 -0.199 0.000 1.039 165 I HN 0.216 nan 8.210 nan 0.000 0.409 166 D N 0.767 121.392 120.400 0.375 0.000 2.104 166 D HA -0.198 4.491 4.640 0.081 0.000 0.194 166 D C 2.374 178.908 176.300 0.389 0.000 0.994 166 D CA 1.504 55.815 54.000 0.518 0.000 0.830 166 D CB 0.028 41.078 40.800 0.417 0.000 0.959 166 D HN 0.109 nan 8.370 nan 0.000 0.452 167 R N -0.685 119.959 120.500 0.241 0.000 2.081 167 R HA -0.074 4.315 4.340 0.081 0.000 0.235 167 R C 2.482 178.901 176.300 0.197 0.000 1.131 167 R CA 1.316 57.523 56.100 0.179 0.000 0.960 167 R CB -0.206 30.155 30.300 0.101 0.000 0.856 167 R HN 0.382 nan 8.270 nan 0.000 0.436 168 M N -0.537 119.182 119.600 0.198 0.000 2.200 168 M HA -0.092 4.437 4.480 0.081 0.000 0.265 168 M C 2.005 178.515 176.300 0.350 0.000 1.066 168 M CA 1.219 56.657 55.300 0.230 0.000 1.127 168 M CB -0.064 32.611 32.600 0.126 0.000 1.379 168 M HN 0.090 nan 8.290 nan 0.000 0.420 169 M N -0.351 119.450 119.600 0.336 0.000 2.349 169 M HA -0.088 4.441 4.480 0.081 0.000 0.266 169 M C 1.884 178.397 176.300 0.355 0.000 1.076 169 M CA 1.352 56.809 55.300 0.263 0.000 1.126 169 M CB -1.175 31.467 32.600 0.070 0.000 1.392 169 M HN 0.191 nan 8.290 nan 0.000 0.440 170 E N 0.965 121.445 120.200 0.467 0.000 2.072 170 E HA -0.056 4.342 4.350 0.081 0.000 0.191 170 E C 1.957 178.690 176.600 0.223 0.000 0.985 170 E CA 1.707 58.342 56.400 0.391 0.000 0.801 170 E CB -0.105 29.768 29.700 0.287 0.000 0.750 170 E HN 0.343 nan 8.360 nan 0.000 0.452 171 A N 0.136 123.074 122.820 0.197 0.000 1.902 171 A HA -0.118 4.251 4.320 0.081 0.000 0.217 171 A C 2.193 179.821 177.584 0.075 0.000 1.181 171 A CA 1.425 53.544 52.037 0.137 0.000 0.623 171 A CB -1.029 18.070 19.000 0.165 0.000 0.818 171 A HN 0.498 nan 8.150 nan 0.000 0.443 172 F N 1.158 121.017 119.950 -0.151 0.000 2.095 172 F HA -0.093 4.483 4.527 0.082 0.000 0.298 172 F C 2.469 178.173 175.800 -0.160 0.000 1.104 172 F CA 1.444 59.188 58.000 -0.427 0.000 1.232 172 F CB -0.543 37.958 39.000 -0.831 0.000 0.987 172 F HN 0.234 nan 8.300 nan 0.000 0.475 173 A N -0.493 122.253 122.820 -0.123 0.000 1.933 173 A HA -0.133 4.235 4.320 0.081 0.000 0.218 173 A C 2.328 179.878 177.584 -0.057 0.000 1.175 173 A CA 1.913 53.877 52.037 -0.122 0.000 0.628 173 A CB -1.229 17.862 19.000 0.150 0.000 0.814 173 A HN 0.464 nan 8.150 nan 0.000 0.444 174 S N -0.678 115.023 115.700 0.002 0.000 2.368 174 S HA -0.140 4.379 4.470 0.081 0.000 0.224 174 S C 2.109 176.707 174.600 -0.004 0.000 1.029 174 S CA 1.553 59.765 58.200 0.021 0.000 0.988 174 S CB -0.293 62.931 63.200 0.040 0.000 0.838 174 S HN 0.609 nan 8.310 nan 0.000 0.462 175 R N 0.722 121.204 120.500 -0.031 0.000 2.066 175 R HA -0.051 4.338 4.340 0.081 0.000 0.232 175 R C 1.981 178.289 176.300 0.014 0.000 1.131 175 R CA 1.459 57.565 56.100 0.010 0.000 0.955 175 R CB -1.139 29.210 30.300 0.081 0.000 0.851 175 R HN 0.495 nan 8.270 nan 0.000 0.432 176 Y N -0.109 120.042 120.300 -0.248 0.000 2.081 176 Y HA -0.333 4.266 4.550 0.083 0.000 0.280 176 Y C 2.259 178.116 175.900 -0.071 0.000 1.163 176 Y CA 2.148 60.087 58.100 -0.267 0.000 1.135 176 Y CB -0.596 37.474 38.460 -0.649 0.000 0.970 176 Y HN 0.155 nan 8.280 nan 0.000 0.498 177 C N -0.498 118.853 119.300 0.085 0.000 2.422 177 C HA -0.151 4.357 4.460 0.081 0.000 0.279 177 C C 2.691 177.663 174.990 -0.030 0.000 1.305 177 C CA 0.923 59.995 59.018 0.089 0.000 1.757 177 C CB -1.568 26.263 27.740 0.152 0.000 1.962 177 C HN 0.675 nan 8.230 nan 0.000 0.499 178 L N 0.463 121.661 121.223 -0.041 0.000 2.093 178 L HA -0.065 4.323 4.340 0.081 0.000 0.208 178 L C 2.268 179.086 176.870 -0.087 0.000 1.085 178 L CA 1.974 56.786 54.840 -0.047 0.000 0.755 178 L CB -0.629 41.413 42.059 -0.028 0.000 0.904 178 L HN 0.380 nan 8.230 nan 0.000 0.435 179 C N 0.157 119.377 119.300 -0.133 0.000 2.539 179 C HA 0.128 4.637 4.460 0.081 0.000 0.268 179 C C 0.912 175.765 174.990 -0.228 0.000 1.395 179 C CA -0.155 58.770 59.018 -0.155 0.000 1.757 179 C CB -1.263 26.402 27.740 -0.125 0.000 1.851 179 C HN 0.520 nan 8.230 nan 0.000 0.545 180 N N 0.976 119.489 118.700 -0.311 0.000 2.733 180 N HA 0.167 4.956 4.740 0.081 0.000 0.271 180 N C -3.043 172.360 175.510 -0.178 0.000 1.720 180 N CA -0.450 52.412 53.050 -0.314 0.000 0.803 180 N CB 0.931 39.046 38.487 -0.620 0.000 1.208 180 N HN 0.326 nan 8.380 nan 0.000 0.498 181 P HA 0.109 nan 4.420 nan 0.000 0.268 181 P C 1.033 178.297 177.300 -0.060 0.000 1.205 181 P CA 0.855 63.919 63.100 -0.060 0.000 0.771 181 P CB 0.909 32.582 31.700 -0.045 0.000 0.858 182 G N 1.077 109.855 108.800 -0.036 0.000 2.199 182 G HA2 -0.293 3.716 3.960 0.081 0.000 0.254 182 G HA3 -0.293 3.716 3.960 0.081 0.000 0.254 182 G C 0.806 175.656 174.900 -0.083 0.000 0.982 182 G CA 0.242 45.318 45.100 -0.041 0.000 0.632 182 G HN 0.386 nan 8.290 nan 0.000 0.529 183 V N -0.383 119.436 119.914 -0.158 0.000 2.346 183 V HA 0.306 4.475 4.120 0.081 0.000 0.244 183 V C 1.135 176.953 176.094 -0.460 0.000 1.037 183 V CA 1.780 63.856 62.300 -0.374 0.000 1.029 183 V CB -0.389 31.114 31.823 -0.533 0.000 0.663 183 V HN 0.265 nan 8.190 nan 0.000 0.454 184 F N -0.609 119.394 119.950 0.089 0.000 2.532 184 F HA 0.541 5.117 4.527 0.081 0.000 0.321 184 F C 0.942 176.771 175.800 0.049 0.000 1.089 184 F CA -1.201 56.841 58.000 0.070 0.000 0.926 184 F CB 1.429 40.479 39.000 0.084 0.000 1.168 184 F HN -0.234 nan 8.300 nan 0.000 0.459 185 Q N 0.636 120.580 119.800 0.239 0.000 2.378 185 Q HA 0.039 4.428 4.340 0.081 0.000 0.205 185 Q C 0.163 176.229 176.000 0.110 0.000 0.954 185 Q CA 0.561 56.442 55.803 0.131 0.000 0.901 185 Q CB 0.109 28.902 28.738 0.093 0.000 0.981 185 Q HN 0.708 nan 8.270 nan 0.000 0.483 186 S N -3.147 112.632 115.700 0.130 0.000 2.596 186 S HA 0.338 4.856 4.470 0.081 0.000 0.270 186 S C 0.591 175.246 174.600 0.092 0.000 1.155 186 S CA -0.504 57.748 58.200 0.086 0.000 0.827 186 S CB 1.263 64.490 63.200 0.045 0.000 1.130 186 S HN -0.089 nan 8.310 nan 0.000 0.467 187 T N 1.483 116.080 114.554 0.071 0.000 2.759 187 T HA -0.098 4.301 4.350 0.081 0.000 0.269 187 T C 1.004 175.740 174.700 0.060 0.000 1.042 187 T CA 2.004 64.148 62.100 0.073 0.000 1.140 187 T CB -0.693 68.213 68.868 0.062 0.000 0.864 187 T HN 0.679 nan 8.240 nan 0.000 0.455 188 D N 0.888 121.299 120.400 0.019 0.000 2.123 188 D HA -0.083 4.606 4.640 0.081 0.000 0.196 188 D C 2.332 178.638 176.300 0.010 0.000 0.992 188 D CA 1.270 55.265 54.000 -0.008 0.000 0.833 188 D CB -0.638 40.133 40.800 -0.048 0.000 0.954 188 D HN 0.318 nan 8.370 nan 0.000 0.455 189 T N -0.037 114.503 114.554 -0.024 0.000 2.720 189 T HA -0.189 4.210 4.350 0.081 0.000 0.268 189 T C 2.168 176.682 174.700 -0.309 0.000 1.037 189 T CA 1.260 63.298 62.100 -0.103 0.000 1.144 189 T CB -0.630 68.215 68.868 -0.039 0.000 0.864 189 T HN 0.295 nan 8.240 nan 0.000 0.444 190 C N 0.364 119.436 119.300 -0.380 0.000 2.446 190 C HA -0.058 4.451 4.460 0.081 0.000 0.277 190 C C 2.352 177.224 174.990 -0.197 0.000 1.275 190 C CA 0.431 59.097 59.018 -0.586 0.000 1.727 190 C CB -1.427 26.157 27.740 -0.260 0.000 2.010 190 C HN 0.660 nan 8.230 nan 0.000 0.486 191 Y N 0.878 121.116 120.300 -0.105 0.000 2.097 191 Y HA -0.151 4.447 4.550 0.081 0.000 0.282 191 Y C 2.357 178.325 175.900 0.112 0.000 1.152 191 Y CA 2.422 60.557 58.100 0.058 0.000 1.136 191 Y CB -0.280 38.240 38.460 0.100 0.000 0.975 191 Y HN 0.178 nan 8.280 nan 0.000 0.498 192 V N 0.015 120.123 119.914 0.323 0.000 2.358 192 V HA -0.277 3.891 4.120 0.081 0.000 0.246 192 V C 2.256 178.413 176.094 0.105 0.000 1.047 192 V CA 1.670 64.115 62.300 0.241 0.000 1.035 192 V CB -0.770 31.119 31.823 0.111 0.000 0.658 192 V HN 0.461 nan 8.190 nan 0.000 0.452 193 L N 0.137 121.334 121.223 -0.044 0.000 2.083 193 L HA -0.120 4.269 4.340 0.081 0.000 0.209 193 L C 2.517 179.362 176.870 -0.042 0.000 1.083 193 L CA 1.991 56.787 54.840 -0.074 0.000 0.752 193 L CB -0.673 41.248 42.059 -0.230 0.000 0.899 193 L HN 0.279 nan 8.230 nan 0.000 0.433 194 S N -0.715 114.907 115.700 -0.130 0.000 2.370 194 S HA -0.163 4.355 4.470 0.081 0.000 0.226 194 S C 1.711 176.100 174.600 -0.352 0.000 1.033 194 S CA 1.708 59.760 58.200 -0.247 0.000 1.011 194 S CB -0.538 62.442 63.200 -0.367 0.000 0.852 194 S HN 0.456 nan 8.310 nan 0.000 0.457 195 F N 1.408 121.266 119.950 -0.154 0.000 2.456 195 F HA 0.187 4.761 4.527 0.080 0.000 0.298 195 F C 2.328 178.101 175.800 -0.045 0.000 1.104 195 F CA 0.362 58.237 58.000 -0.208 0.000 1.435 195 F CB -0.506 38.386 39.000 -0.179 0.000 1.078 195 F HN 0.165 nan 8.300 nan 0.000 0.546 196 A N 0.121 123.059 122.820 0.196 0.000 1.929 196 A HA -0.074 4.295 4.320 0.081 0.000 0.216 196 A C 2.196 179.987 177.584 0.345 0.000 1.176 196 A CA 1.225 53.422 52.037 0.266 0.000 0.628 196 A CB -0.831 18.278 19.000 0.181 0.000 0.816 196 A HN 0.357 nan 8.150 nan 0.000 0.444 197 I N -0.418 120.299 120.570 0.245 0.000 2.202 197 I HA -0.220 3.999 4.170 0.081 0.000 0.242 197 I C 2.263 178.471 176.117 0.152 0.000 1.091 197 I CA 1.130 62.540 61.300 0.184 0.000 1.368 197 I CB -0.275 37.807 38.000 0.138 0.000 1.058 197 I HN 0.278 nan 8.210 nan 0.000 0.410 198 I N 0.165 120.779 120.570 0.073 0.000 2.163 198 I HA -0.373 3.846 4.170 0.081 0.000 0.243 198 I C 2.668 178.859 176.117 0.122 0.000 1.085 198 I CA 1.734 63.051 61.300 0.029 0.000 1.347 198 I CB -0.249 37.538 38.000 -0.356 0.000 1.044 198 I HN 0.291 nan 8.210 nan 0.000 0.408 199 M N 0.268 120.001 119.600 0.221 0.000 2.159 199 M HA -0.236 4.293 4.480 0.081 0.000 0.263 199 M C 2.218 178.670 176.300 0.253 0.000 1.063 199 M CA 1.738 57.291 55.300 0.421 0.000 1.110 199 M CB -0.024 32.911 32.600 0.558 0.000 1.374 199 M HN 0.248 nan 8.290 nan 0.000 0.411 200 L N 0.725 122.073 121.223 0.207 0.000 2.046 200 L HA -0.207 4.181 4.340 0.081 0.000 0.208 200 L C 1.875 178.737 176.870 -0.014 0.000 1.077 200 L CA 2.262 57.158 54.840 0.092 0.000 0.747 200 L CB -0.981 41.066 42.059 -0.020 0.000 0.896 200 L HN 0.442 nan 8.230 nan 0.000 0.432 201 N N -1.395 117.322 118.700 0.029 0.000 2.036 201 N HA -0.221 4.568 4.740 0.081 0.000 0.195 201 N C 1.688 177.275 175.510 0.128 0.000 1.037 201 N CA 2.285 55.390 53.050 0.092 0.000 0.855 201 N CB -0.293 38.316 38.487 0.204 0.000 1.033 201 N HN 0.422 nan 8.380 nan 0.000 0.423 202 T N -0.818 113.801 114.554 0.109 0.000 2.684 202 T HA -0.110 4.289 4.350 0.081 0.000 0.267 202 T C 2.015 176.732 174.700 0.028 0.000 1.036 202 T CA 1.601 63.716 62.100 0.025 0.000 1.148 202 T CB -0.516 68.314 68.868 -0.065 0.000 0.863 202 T HN 0.214 nan 8.240 nan 0.000 0.436 203 S N 1.232 116.965 115.700 0.054 0.000 2.356 203 S HA 0.028 4.547 4.470 0.081 0.000 0.223 203 S C 2.045 176.626 174.600 -0.031 0.000 1.032 203 S CA 0.954 59.187 58.200 0.054 0.000 1.005 203 S CB -0.442 62.811 63.200 0.089 0.000 0.867 203 S HN 0.347 nan 8.310 nan 0.000 0.449 204 L N 0.142 121.260 121.223 -0.175 0.000 2.156 204 L HA -0.036 4.353 4.340 0.081 0.000 0.208 204 L C 1.965 178.593 176.870 -0.403 0.000 1.095 204 L CA 1.022 55.627 54.840 -0.391 0.000 0.770 204 L CB -0.354 41.258 42.059 -0.744 0.000 0.914 204 L HN 0.398 nan 8.230 nan 0.000 0.439 205 H N -2.455 116.649 119.070 0.057 0.000 2.874 205 H HA 0.199 4.806 4.556 0.084 0.000 0.264 205 H C 0.310 175.769 175.328 0.219 0.000 1.007 205 H CA -0.164 55.955 56.048 0.117 0.000 1.207 205 H CB 0.358 30.187 29.762 0.112 0.000 1.487 205 H HN 0.127 nan 8.280 nan 0.000 0.505 206 N N 2.211 121.021 118.700 0.182 0.000 2.419 206 N HA -0.051 4.737 4.740 0.081 0.000 0.264 206 N C 1.355 176.924 175.510 0.099 0.000 1.031 206 N CA -0.056 53.038 53.050 0.074 0.000 0.951 206 N CB 0.739 39.099 38.487 -0.212 0.000 1.101 206 N HN 0.424 nan 8.380 nan 0.000 0.488 207 H N 3.549 122.699 119.070 0.133 0.000 2.489 207 H HA 0.001 4.605 4.556 0.080 0.000 0.293 207 H C 0.096 175.459 175.328 0.058 0.000 1.066 207 H CA 0.824 56.927 56.048 0.091 0.000 1.305 207 H CB 0.218 30.034 29.762 0.090 0.000 1.386 207 H HN 0.486 nan 8.280 nan 0.000 0.551 208 N N 1.178 119.581 118.700 -0.494 0.000 2.453 208 N HA -0.041 4.748 4.740 0.081 0.000 0.183 208 N C 0.154 175.568 175.510 -0.159 0.000 1.041 208 N CA 0.426 53.268 53.050 -0.347 0.000 0.900 208 N CB 0.362 38.614 38.487 -0.392 0.000 0.961 208 N HN 0.156 nan 8.380 nan 0.000 0.443 209 V N 2.026 121.909 119.914 -0.052 0.000 2.353 209 V HA 0.157 4.326 4.120 0.081 0.000 0.264 209 V C 1.532 177.633 176.094 0.012 0.000 1.049 209 V CA -0.308 61.990 62.300 -0.003 0.000 0.896 209 V CB 1.482 33.350 31.823 0.076 0.000 1.025 209 V HN 0.088 nan 8.190 nan 0.000 0.475 210 R N 2.874 123.373 120.500 -0.001 0.000 2.062 210 R HA -0.067 4.322 4.340 0.081 0.000 0.231 210 R C 0.745 177.065 176.300 0.033 0.000 1.136 210 R CA 1.189 57.300 56.100 0.018 0.000 0.948 210 R CB 0.162 30.466 30.300 0.007 0.000 0.845 210 R HN 0.749 nan 8.270 nan 0.000 0.430 211 D N 1.573 121.993 120.400 0.034 0.000 2.365 211 D HA 0.047 4.736 4.640 0.081 0.000 0.237 211 D C -1.043 175.291 176.300 0.056 0.000 1.190 211 D CA -0.135 53.893 54.000 0.047 0.000 0.867 211 D CB 0.656 41.486 40.800 0.050 0.000 1.050 211 D HN -0.120 nan 8.370 nan 0.000 0.491 212 K N 5.163 125.597 120.400 0.056 0.000 2.297 212 K HA 0.320 4.689 4.320 0.081 0.000 0.286 212 K C -2.108 174.547 176.600 0.092 0.000 1.053 212 K CA -1.946 54.377 56.287 0.060 0.000 0.940 212 K CB 0.526 33.051 32.500 0.042 0.000 1.019 212 K HN 0.430 nan 8.250 nan 0.000 0.475 213 P HA 0.030 nan 4.420 nan 0.000 0.275 213 P C -0.087 177.333 177.300 0.199 0.000 1.227 213 P CA -0.256 62.943 63.100 0.165 0.000 0.781 213 P CB 0.394 32.232 31.700 0.230 0.000 0.906 214 T N -1.129 113.475 114.554 0.083 0.000 2.788 214 T HA 0.362 4.761 4.350 0.081 0.000 0.287 214 T C 1.557 176.015 174.700 -0.405 0.000 1.007 214 T CA -0.067 62.012 62.100 -0.036 0.000 1.005 214 T CB 0.488 69.330 68.868 -0.043 0.000 1.012 214 T HN 0.378 nan 8.240 nan 0.000 0.530 215 A N 0.719 123.033 122.820 -0.844 0.000 1.917 215 A HA -0.118 4.250 4.320 0.081 0.000 0.219 215 A C 2.196 179.544 177.584 -0.393 0.000 1.182 215 A CA 1.937 53.280 52.037 -1.156 0.000 0.633 215 A CB -1.115 17.484 19.000 -0.669 0.000 0.819 215 A HN 0.911 nan 8.150 nan 0.000 0.448 216 E N -0.669 119.404 120.200 -0.212 0.000 2.072 216 E HA -0.141 4.257 4.350 0.081 0.000 0.191 216 E C 2.123 178.693 176.600 -0.051 0.000 0.985 216 E CA 1.298 57.642 56.400 -0.092 0.000 0.801 216 E CB -0.293 29.370 29.700 -0.062 0.000 0.750 216 E HN 0.668 nan 8.360 nan 0.000 0.452 217 R N -0.377 120.104 120.500 -0.033 0.000 2.081 217 R HA -0.158 4.231 4.340 0.081 0.000 0.235 217 R C 2.149 178.483 176.300 0.057 0.000 1.131 217 R CA 1.368 57.481 56.100 0.021 0.000 0.960 217 R CB -0.437 29.897 30.300 0.056 0.000 0.856 217 R HN 0.251 nan 8.270 nan 0.000 0.436 218 F N 1.057 120.969 119.950 -0.064 0.000 2.134 218 F HA -0.121 4.453 4.527 0.078 0.000 0.299 218 F C 1.810 177.609 175.800 -0.001 0.000 1.097 218 F CA 1.429 59.434 58.000 0.007 0.000 1.264 218 F CB -0.143 38.907 39.000 0.084 0.000 1.001 218 F HN -0.009 nan 8.300 nan 0.000 0.479 219 I N 0.105 120.655 120.570 -0.033 0.000 2.142 219 I HA -0.353 3.866 4.170 0.081 0.000 0.240 219 I C 2.561 178.599 176.117 -0.133 0.000 1.078 219 I CA 2.043 63.286 61.300 -0.095 0.000 1.343 219 I CB -0.926 37.065 38.000 -0.016 0.000 1.046 219 I HN 0.295 nan 8.210 nan 0.000 0.405 220 T N -1.339 113.163 114.554 -0.086 0.000 2.867 220 T HA -0.135 4.264 4.350 0.081 0.000 0.268 220 T C 1.843 176.492 174.700 -0.085 0.000 1.057 220 T CA 0.898 62.955 62.100 -0.070 0.000 1.136 220 T CB -0.441 68.402 68.868 -0.042 0.000 0.874 220 T HN 0.203 nan 8.240 nan 0.000 0.466 221 M N 1.619 121.158 119.600 -0.101 0.000 2.260 221 M HA -0.044 4.485 4.480 0.081 0.000 0.261 221 M C 1.451 177.669 176.300 -0.137 0.000 1.066 221 M CA 1.275 56.516 55.300 -0.097 0.000 1.082 221 M CB -0.380 32.171 32.600 -0.081 0.000 1.388 221 M HN 0.273 nan 8.290 nan 0.000 0.419 222 N N 0.025 118.597 118.700 -0.213 0.000 2.230 222 N HA 0.056 4.845 4.740 0.081 0.000 0.202 222 N C 0.053 175.497 175.510 -0.110 0.000 1.119 222 N CA -0.021 52.912 53.050 -0.194 0.000 0.851 222 N CB 0.147 38.443 38.487 -0.319 0.000 0.990 222 N HN 0.328 nan 8.380 nan 0.000 0.497 223 R N 0.519 120.967 120.500 -0.086 0.000 2.523 223 R HA -0.011 4.378 4.340 0.081 0.000 0.281 223 R C 1.015 177.291 176.300 -0.039 0.000 0.969 223 R CA 1.421 57.490 56.100 -0.051 0.000 1.093 223 R CB -0.009 30.265 30.300 -0.044 0.000 0.917 223 R HN 0.340 nan 8.270 nan 0.000 0.408 224 G N 3.992 112.779 108.800 -0.023 0.000 2.179 224 G HA2 -0.312 3.697 3.960 0.081 0.000 0.260 224 G HA3 -0.312 3.697 3.960 0.081 0.000 0.260 224 G C 0.638 175.531 174.900 -0.012 0.000 0.977 224 G CA 0.303 45.394 45.100 -0.015 0.000 0.641 224 G HN 0.697 nan 8.290 nan 0.000 0.533 225 I N 0.339 120.900 120.570 -0.016 0.000 2.614 225 I HA 0.028 4.247 4.170 0.081 0.000 0.258 225 I C 1.222 177.344 176.117 0.008 0.000 1.189 225 I CA 0.947 62.237 61.300 -0.016 0.000 1.462 225 I CB -0.014 37.965 38.000 -0.036 0.000 1.092 225 I HN 0.185 nan 8.210 nan 0.000 0.442 226 N N 2.718 121.439 118.700 0.034 0.000 3.124 226 N HA -0.015 4.774 4.740 0.081 0.000 0.284 226 N C -0.371 175.168 175.510 0.048 0.000 1.209 226 N CA 0.189 53.281 53.050 0.070 0.000 1.149 226 N CB -0.258 38.290 38.487 0.102 0.000 1.434 226 N HN 0.073 nan 8.380 nan 0.000 0.529 227 E N 0.702 120.921 120.200 0.032 0.000 2.328 227 E HA -0.256 4.142 4.350 0.081 0.000 0.233 227 E C 0.927 177.535 176.600 0.014 0.000 1.219 227 E CA 1.151 57.563 56.400 0.021 0.000 0.717 227 E CB -1.552 28.165 29.700 0.028 0.000 1.210 227 E HN 0.839 nan 8.360 nan 0.000 0.381 228 G N -2.145 106.660 108.800 0.008 0.000 2.279 228 G HA2 -0.240 3.768 3.960 0.081 0.000 0.223 228 G HA3 -0.240 3.768 3.960 0.081 0.000 0.223 228 G C 0.577 175.480 174.900 0.006 0.000 1.015 228 G CA 0.334 45.437 45.100 0.004 0.000 0.621 228 G HN 0.859 nan 8.290 nan 0.000 0.506 229 G N -0.382 108.426 108.800 0.014 0.000 2.552 229 G HA2 0.561 4.570 3.960 0.081 0.000 0.318 229 G HA3 0.561 4.570 3.960 0.081 0.000 0.318 229 G C -1.205 173.706 174.900 0.018 0.000 1.240 229 G CA -0.028 45.081 45.100 0.015 0.000 1.002 229 G HN 0.136 nan 8.290 nan 0.000 0.493 230 D N -0.355 120.055 120.400 0.017 0.000 2.175 230 D HA 0.394 5.083 4.640 0.081 0.000 0.248 230 D C 0.504 176.826 176.300 0.037 0.000 1.047 230 D CA -0.181 53.829 54.000 0.017 0.000 0.883 230 D CB 1.931 42.734 40.800 0.006 0.000 1.180 230 D HN 0.100 nan 8.370 nan 0.000 0.438 231 L N 2.109 123.363 121.223 0.052 0.000 2.464 231 L HA 0.250 4.639 4.340 0.081 0.000 0.264 231 L C -1.834 175.069 176.870 0.055 0.000 1.199 231 L CA -1.573 53.316 54.840 0.081 0.000 0.818 231 L CB -0.053 42.089 42.059 0.138 0.000 1.102 231 L HN 0.138 nan 8.230 nan 0.000 0.473 232 P HA -0.059 nan 4.420 nan 0.000 0.262 232 P C 0.368 177.699 177.300 0.051 0.000 1.182 232 P CA 0.187 63.312 63.100 0.041 0.000 0.761 232 P CB 0.491 32.212 31.700 0.034 0.000 0.795 233 E N 3.701 123.924 120.200 0.038 0.000 2.097 233 E HA -0.288 4.111 4.350 0.081 0.000 0.196 233 E C 1.405 178.041 176.600 0.060 0.000 1.000 233 E CA 1.370 57.794 56.400 0.041 0.000 0.804 233 E CB 0.128 29.842 29.700 0.024 0.000 0.740 233 E HN 0.546 nan 8.360 nan 0.000 0.454 234 E N 0.978 121.210 120.200 0.053 0.000 2.216 234 E HA -0.172 4.227 4.350 0.081 0.000 0.192 234 E C 2.272 178.919 176.600 0.078 0.000 0.988 234 E CA 0.487 56.922 56.400 0.058 0.000 0.834 234 E CB -0.482 29.243 29.700 0.041 0.000 0.772 234 E HN 0.330 nan 8.360 nan 0.000 0.479 235 L N 1.306 122.579 121.223 0.082 0.000 1.994 235 L HA -0.108 4.280 4.340 0.081 0.000 0.208 235 L C 2.491 179.460 176.870 0.165 0.000 1.071 235 L CA 1.587 56.489 54.840 0.104 0.000 0.745 235 L CB -0.781 41.333 42.059 0.091 0.000 0.892 235 L HN 0.103 nan 8.230 nan 0.000 0.431 236 L N -0.578 120.760 121.223 0.192 0.000 2.042 236 L HA -0.249 4.140 4.340 0.081 0.000 0.210 236 L C 2.839 179.927 176.870 0.365 0.000 1.076 236 L CA 1.791 56.823 54.840 0.320 0.000 0.749 236 L CB -0.612 41.577 42.059 0.217 0.000 0.893 236 L HN 0.350 nan 8.230 nan 0.000 0.432 237 R N 0.167 120.799 120.500 0.221 0.000 2.081 237 R HA -0.170 4.219 4.340 0.081 0.000 0.235 237 R C 2.163 178.569 176.300 0.177 0.000 1.131 237 R CA 1.675 57.882 56.100 0.179 0.000 0.960 237 R CB -0.090 30.269 30.300 0.098 0.000 0.856 237 R HN 0.376 nan 8.270 nan 0.000 0.436 238 N N 0.733 119.513 118.700 0.134 0.000 2.084 238 N HA -0.160 4.629 4.740 0.081 0.000 0.190 238 N C 1.848 177.401 175.510 0.070 0.000 1.030 238 N CA 1.348 54.453 53.050 0.092 0.000 0.849 238 N CB -0.305 38.228 38.487 0.077 0.000 1.012 238 N HN 0.240 nan 8.380 nan 0.000 0.423 239 L N -0.536 120.749 121.223 0.103 0.000 2.017 239 L HA -0.204 4.185 4.340 0.081 0.000 0.208 239 L C 2.300 179.096 176.870 -0.122 0.000 1.073 239 L CA 1.286 56.149 54.840 0.038 0.000 0.745 239 L CB -0.709 41.445 42.059 0.159 0.000 0.894 239 L HN 0.157 nan 8.230 nan 0.000 0.432 240 Y N 1.209 121.337 120.300 -0.287 0.000 2.081 240 Y HA -0.296 4.300 4.550 0.078 0.000 0.280 240 Y C 2.689 178.444 175.900 -0.242 0.000 1.163 240 Y CA 1.848 59.671 58.100 -0.462 0.000 1.135 240 Y CB -0.049 38.206 38.460 -0.342 0.000 0.970 240 Y HN 0.130 nan 8.280 nan 0.000 0.498 241 E N -0.408 119.789 120.200 -0.004 0.000 2.150 241 E HA -0.192 4.207 4.350 0.081 0.000 0.193 241 E C 2.450 178.963 176.600 -0.146 0.000 0.985 241 E CA 1.139 57.504 56.400 -0.059 0.000 0.814 241 E CB -0.596 29.146 29.700 0.071 0.000 0.752 241 E HN 0.465 nan 8.360 nan 0.000 0.466 242 S N 0.570 116.190 115.700 -0.133 0.000 2.356 242 S HA -0.119 4.400 4.470 0.081 0.000 0.223 242 S C 1.960 176.425 174.600 -0.224 0.000 1.032 242 S CA 0.741 58.854 58.200 -0.145 0.000 1.005 242 S CB -0.018 63.114 63.200 -0.112 0.000 0.867 242 S HN 0.083 nan 8.310 nan 0.000 0.449 243 I N 1.875 122.256 120.570 -0.314 0.000 2.252 243 I HA -0.092 4.127 4.170 0.081 0.000 0.245 243 I C 2.498 178.507 176.117 -0.180 0.000 1.102 243 I CA 1.428 62.523 61.300 -0.341 0.000 1.385 243 I CB -1.280 36.461 38.000 -0.432 0.000 1.064 243 I HN 0.431 nan 8.210 nan 0.000 0.414 244 K N 1.038 121.227 120.400 -0.351 0.000 2.063 244 K HA -0.199 4.170 4.320 0.081 0.000 0.208 244 K C 1.816 178.380 176.600 -0.060 0.000 1.048 244 K CA 1.598 57.718 56.287 -0.278 0.000 0.928 244 K CB 0.060 32.274 32.500 -0.477 0.000 0.713 244 K HN 0.246 nan 8.250 nan 0.000 0.442 245 N N 0.519 119.157 118.700 -0.105 0.000 2.216 245 N HA -0.059 4.730 4.740 0.081 0.000 0.183 245 N C -0.284 175.170 175.510 -0.093 0.000 1.017 245 N CA 0.964 53.971 53.050 -0.073 0.000 0.861 245 N CB 0.264 38.708 38.487 -0.072 0.000 0.986 245 N HN 0.193 nan 8.380 nan 0.000 0.428 246 E N 0.192 120.308 120.200 -0.141 0.000 2.281 246 E HA 0.293 4.692 4.350 0.081 0.000 0.266 246 E C -2.596 173.823 176.600 -0.301 0.000 0.893 246 E CA -1.757 54.521 56.400 -0.203 0.000 0.798 246 E CB 2.771 32.373 29.700 -0.162 0.000 1.245 246 E HN 0.035 nan 8.360 nan 0.000 0.410 247 P HA 0.052 nan 4.420 nan 0.000 0.269 247 P C 0.011 177.169 177.300 -0.237 0.000 1.217 247 P CA -0.204 62.611 63.100 -0.476 0.000 0.783 247 P CB 0.379 31.709 31.700 -0.617 0.000 0.898 248 F N 0.696 120.593 119.950 -0.088 0.000 2.590 248 F HA 0.033 4.609 4.527 0.080 0.000 0.389 248 F C 1.720 177.491 175.800 -0.048 0.000 1.049 248 F CA 0.616 58.579 58.000 -0.062 0.000 1.199 248 F CB -0.230 38.733 39.000 -0.061 0.000 1.058 248 F HN 0.140 nan 8.300 nan 0.000 0.556 249 K N 5.188 125.701 120.400 0.188 0.000 2.312 249 K HA 0.290 4.659 4.320 0.081 0.000 0.287 249 K C -0.894 175.901 176.600 0.324 0.000 1.062 249 K CA -0.408 55.980 56.287 0.169 0.000 0.934 249 K CB 0.301 32.835 32.500 0.056 0.000 1.027 249 K HN 0.396 nan 8.250 nan 0.000 0.478 250 I N 7.336 128.037 120.570 0.219 0.000 2.378 250 I HA 0.311 4.529 4.170 0.081 0.000 0.291 250 I C -2.048 174.056 176.117 -0.021 0.000 0.992 250 I CA -3.031 58.310 61.300 0.068 0.000 1.154 250 I CB 1.128 39.104 38.000 -0.040 0.000 1.315 250 I HN 0.552 nan 8.210 nan 0.000 0.448 251 P HA 0.160 nan 4.420 nan 0.000 0.275 251 P C -0.368 176.744 177.300 -0.314 0.000 1.228 251 P CA -0.042 62.678 63.100 -0.634 0.000 0.786 251 P CB 0.495 31.471 31.700 -1.206 0.000 0.927 252 E N -1.400 118.676 120.200 -0.207 0.000 2.440 252 E HA -0.233 4.166 4.350 0.081 0.000 0.246 252 E C -0.144 176.399 176.600 -0.096 0.000 1.165 252 E CA 0.468 56.791 56.400 -0.128 0.000 0.726 252 E CB -1.554 28.064 29.700 -0.137 0.000 1.271 252 E HN 0.514 nan 8.360 nan 0.000 0.397 253 D N 1.345 121.700 120.400 -0.076 0.000 2.401 253 D HA -0.011 4.677 4.640 0.081 0.000 0.254 253 D C 0.830 177.100 176.300 -0.050 0.000 1.192 253 D CA 0.075 54.036 54.000 -0.065 0.000 0.885 253 D CB 0.663 41.433 40.800 -0.050 0.000 1.147 253 D HN 0.228 nan 8.370 nan 0.000 0.478 254 D N 2.373 122.746 120.400 -0.045 0.000 2.369 254 D HA 0.124 4.812 4.640 0.081 0.000 0.211 254 D C 1.360 177.651 176.300 -0.015 0.000 1.077 254 D CA 0.340 54.324 54.000 -0.026 0.000 0.842 254 D CB -0.005 40.784 40.800 -0.018 0.000 0.947 254 D HN 0.576 nan 8.370 nan 0.000 0.509 255 G N 0.975 109.754 108.800 -0.036 0.000 2.176 255 G HA2 -0.331 3.677 3.960 0.081 0.000 0.253 255 G HA3 -0.331 3.677 3.960 0.081 0.000 0.253 255 G C 0.629 175.578 174.900 0.082 0.000 0.979 255 G CA 0.261 45.339 45.100 -0.036 0.000 0.641 255 G HN 0.464 nan 8.290 nan 0.000 0.530 256 N N 0.299 119.038 118.700 0.065 0.000 2.291 256 N HA 0.261 5.049 4.740 0.081 0.000 0.244 256 N C 0.014 175.560 175.510 0.061 0.000 1.216 256 N CA 0.167 53.273 53.050 0.094 0.000 0.879 256 N CB 0.422 38.947 38.487 0.062 0.000 1.167 256 N HN 0.444 nan 8.380 nan 0.000 0.515 257 D N -0.157 120.272 120.400 0.049 0.000 2.382 257 D HA -0.009 4.680 4.640 0.081 0.000 0.240 257 D C 1.566 177.876 176.300 0.017 0.000 1.146 257 D CA -0.026 53.977 54.000 0.005 0.000 0.897 257 D CB 0.891 41.674 40.800 -0.029 0.000 1.197 257 D HN 0.075 nan 8.370 nan 0.000 0.432 258 L N 2.343 123.552 121.223 -0.022 0.000 2.021 258 L HA -0.255 4.134 4.340 0.081 0.000 0.215 258 L C 2.187 179.061 176.870 0.008 0.000 1.074 258 L CA 2.186 57.024 54.840 -0.003 0.000 0.760 258 L CB -0.661 41.379 42.059 -0.031 0.000 0.889 258 L HN 0.770 nan 8.230 nan 0.000 0.433 259 T N -4.807 109.724 114.554 -0.038 0.000 2.977 259 T HA -0.275 4.124 4.350 0.081 0.000 0.271 259 T C 1.592 176.365 174.700 0.122 0.000 1.105 259 T CA 1.608 63.709 62.100 0.002 0.000 1.116 259 T CB -0.509 68.328 68.868 -0.051 0.000 0.878 259 T HN 0.594 nan 8.240 nan 0.000 0.509 260 H N 1.225 120.288 119.070 -0.012 0.000 2.648 260 H HA 0.255 4.861 4.556 0.084 0.000 0.265 260 H C 1.336 176.579 175.328 -0.142 0.000 0.961 260 H CA 1.167 57.209 56.048 -0.011 0.000 1.185 260 H CB 0.462 30.234 29.762 0.017 0.000 1.449 260 H HN 0.517 nan 8.280 nan 0.000 0.523 261 T N -2.697 111.676 114.554 -0.303 0.000 3.339 261 T HA 0.137 4.535 4.350 0.081 0.000 0.292 261 T C -0.319 173.850 174.700 -0.884 0.000 1.012 261 T CA -0.552 61.101 62.100 -0.746 0.000 0.937 261 T CB -1.253 67.458 68.868 -0.262 0.000 1.164 261 T HN 0.126 nan 8.240 nan 0.000 0.509 262 F N 2.891 122.441 119.950 -0.667 0.000 2.351 262 F HA 0.628 5.204 4.527 0.083 0.000 0.362 262 F C -0.842 174.790 175.800 -0.279 0.000 1.131 262 F CA -2.128 55.683 58.000 -0.315 0.000 1.187 262 F CB -0.168 38.807 39.000 -0.042 0.000 1.434 262 F HN 0.131 nan 8.300 nan 0.000 0.553 263 F N 2.712 122.539 119.950 -0.204 0.000 2.378 263 F HA 0.263 4.842 4.527 0.087 0.000 0.325 263 F C 0.494 176.176 175.800 -0.197 0.000 1.097 263 F CA -1.015 56.898 58.000 -0.145 0.000 1.079 263 F CB 0.679 39.602 39.000 -0.128 0.000 1.240 263 F HN 0.298 nan 8.300 nan 0.000 0.519 264 N N 2.745 121.530 118.700 0.142 0.000 2.439 264 N HA 0.274 5.063 4.740 0.081 0.000 0.249 264 N C -1.759 173.770 175.510 0.032 0.000 1.003 264 N CA -2.135 50.966 53.050 0.086 0.000 0.942 264 N CB 0.944 39.501 38.487 0.117 0.000 1.115 264 N HN 0.219 nan 8.380 nan 0.000 0.505 265 P HA 0.142 nan 4.420 nan 0.000 0.245 265 P C -0.745 176.497 177.300 -0.098 0.000 1.206 265 P CA 0.130 63.167 63.100 -0.105 0.000 0.781 265 P CB 0.325 31.891 31.700 -0.222 0.000 0.994 266 D N 1.404 121.797 120.400 -0.010 0.000 2.382 266 D HA 0.207 4.896 4.640 0.081 0.000 0.245 266 D C 0.715 176.982 176.300 -0.055 0.000 1.120 266 D CA 0.488 54.493 54.000 0.009 0.000 0.890 266 D CB 0.796 41.650 40.800 0.090 0.000 1.201 266 D HN -0.050 nan 8.370 nan 0.000 0.433 267 R N 1.171 121.625 120.500 -0.076 0.000 2.808 267 R HA 0.534 4.923 4.340 0.081 0.000 0.272 267 R C -0.219 176.040 176.300 -0.068 0.000 0.995 267 R CA -0.769 55.210 56.100 -0.201 0.000 0.917 267 R CB 1.984 31.939 30.300 -0.575 0.000 1.217 267 R HN 0.681 nan 8.270 nan 0.000 0.471 268 E N -0.604 119.522 120.200 -0.123 0.000 2.413 268 E HA 0.779 5.178 4.350 0.081 0.000 0.277 268 E C -0.762 175.708 176.600 -0.218 0.000 0.958 268 E CA -1.200 55.069 56.400 -0.218 0.000 0.779 268 E CB 2.574 32.082 29.700 -0.319 0.000 1.278 268 E HN 0.673 nan 8.360 nan 0.000 0.456 269 G N 0.476 108.902 108.800 -0.624 0.000 2.376 269 G HA2 0.235 4.244 3.960 0.081 0.000 0.302 269 G HA3 0.235 4.244 3.960 0.081 0.000 0.302 269 G C -2.051 172.829 174.900 -0.033 0.000 1.586 269 G CA -1.174 43.834 45.100 -0.152 0.000 0.907 269 G HN 0.400 nan 8.290 nan 0.000 0.655 270 W N 0.321 121.868 121.300 0.412 0.000 2.238 270 W HA 0.678 5.371 4.660 0.055 0.000 0.321 270 W C 0.563 177.242 176.519 0.267 0.000 1.293 270 W CA -0.205 57.407 57.345 0.444 0.000 1.204 270 W CB 0.980 30.702 29.460 0.437 0.000 1.167 270 W HN 0.412 nan 8.180 nan 0.000 0.553 271 L N 2.741 124.271 121.223 0.512 0.000 2.491 271 L HA 0.515 4.904 4.340 0.081 0.000 0.254 271 L C -1.221 175.831 176.870 0.303 0.000 1.048 271 L CA -1.472 53.487 54.840 0.198 0.000 0.855 271 L CB 1.403 43.264 42.059 -0.331 0.000 1.466 271 L HN 0.109 nan 8.230 nan 0.000 0.409 272 L N 2.067 123.395 121.223 0.174 0.000 2.295 272 L HA 0.521 4.910 4.340 0.081 0.000 0.285 272 L C -0.638 176.431 176.870 0.330 0.000 1.035 272 L CA -0.008 55.000 54.840 0.280 0.000 0.806 272 L CB 1.123 43.303 42.059 0.201 0.000 1.214 272 L HN 0.564 nan 8.230 nan 0.000 0.426 273 K N 3.884 124.477 120.400 0.321 0.000 2.371 273 K HA 0.654 5.023 4.320 0.081 0.000 0.251 273 K C -1.303 175.183 176.600 -0.190 0.000 0.934 273 K CA -0.962 55.375 56.287 0.084 0.000 0.798 273 K CB 2.081 34.611 32.500 0.050 0.000 1.204 273 K HN 0.363 nan 8.250 nan 0.000 0.427 274 L N 2.074 122.897 121.223 -0.666 0.000 2.350 274 L HA 0.461 4.850 4.340 0.081 0.000 0.275 274 L C 0.366 177.023 176.870 -0.354 0.000 1.099 274 L CA 0.551 54.804 54.840 -0.977 0.000 0.808 274 L CB 1.293 42.531 42.059 -1.369 0.000 1.149 274 L HN 0.923 nan 8.230 nan 0.000 0.442 275 G N 2.354 110.961 108.800 -0.321 0.000 2.653 275 G HA2 0.417 4.426 3.960 0.081 0.000 0.265 275 G HA3 0.417 4.426 3.960 0.081 0.000 0.265 275 G C 0.469 175.114 174.900 -0.425 0.000 1.237 275 G CA -0.073 44.921 45.100 -0.177 0.000 0.946 275 G HN 0.965 nan 8.290 nan 0.000 0.522 276 G N -0.744 107.696 108.800 -0.599 0.000 2.558 276 G HA2 0.012 4.021 3.960 0.081 0.000 0.218 276 G HA3 0.012 4.021 3.960 0.081 0.000 0.218 276 G C 1.619 176.239 174.900 -0.466 0.000 1.567 276 G CA 0.106 44.618 45.100 -0.979 0.000 0.950 276 G HN 0.527 nan 8.290 nan 0.000 0.517 277 R N -0.585 119.738 120.500 -0.294 0.000 2.070 277 R HA 0.012 4.401 4.340 0.081 0.000 0.233 277 R C 0.493 176.697 176.300 -0.159 0.000 1.137 277 R CA 0.645 56.633 56.100 -0.186 0.000 0.945 277 R CB -0.535 29.691 30.300 -0.123 0.000 0.845 277 R HN 0.197 nan 8.270 nan 0.000 0.430 278 V N 3.187 123.014 119.914 -0.144 0.000 2.364 278 V HA 0.084 4.253 4.120 0.081 0.000 0.272 278 V C 0.056 176.061 176.094 -0.149 0.000 1.036 278 V CA -0.385 61.847 62.300 -0.113 0.000 0.880 278 V CB 1.478 33.258 31.823 -0.071 0.000 0.991 278 V HN 0.137 nan 8.190 nan 0.000 0.460 279 K N 4.180 124.491 120.400 -0.147 0.000 2.502 279 K HA 0.217 4.585 4.320 0.081 0.000 0.244 279 K C 0.447 176.936 176.600 -0.184 0.000 1.249 279 K CA -0.070 56.094 56.287 -0.205 0.000 1.193 279 K CB -0.175 32.224 32.500 -0.169 0.000 1.674 279 K HN 0.818 nan 8.250 nan 0.000 0.302 280 T N -2.396 112.050 114.554 -0.179 0.000 2.888 280 T HA 0.502 4.901 4.350 0.081 0.000 0.284 280 T C -0.352 174.254 174.700 -0.156 0.000 1.017 280 T CA -0.860 61.188 62.100 -0.086 0.000 1.022 280 T CB 1.077 69.943 68.868 -0.003 0.000 1.013 280 T HN 0.279 nan 8.240 nan 0.000 0.465 281 W N 1.955 123.261 121.300 0.009 0.000 2.338 281 W HA 0.549 5.257 4.660 0.080 0.000 0.307 281 W C 0.307 176.847 176.519 0.034 0.000 1.167 281 W CA -0.714 56.640 57.345 0.015 0.000 1.208 281 W CB 1.166 30.628 29.460 0.003 0.000 1.228 281 W HN 0.280 nan 8.180 nan 0.000 0.499 282 K N 3.178 123.736 120.400 0.262 0.000 2.378 282 K HA 0.363 4.732 4.320 0.081 0.000 0.252 282 K C -0.652 176.105 176.600 0.261 0.000 0.931 282 K CA -1.364 55.048 56.287 0.208 0.000 0.794 282 K CB 2.255 34.842 32.500 0.145 0.000 1.181 282 K HN 0.486 nan 8.250 nan 0.000 0.425 283 R N 2.994 123.645 120.500 0.253 0.000 2.248 283 R HA 0.166 4.555 4.340 0.081 0.000 0.328 283 R C -0.498 176.116 176.300 0.522 0.000 1.067 283 R CA -0.090 56.217 56.100 0.346 0.000 0.924 283 R CB 0.416 30.830 30.300 0.189 0.000 1.013 283 R HN 0.405 nan 8.270 nan 0.000 0.454 284 R N 3.908 124.786 120.500 0.630 0.000 2.795 284 R HA 0.198 4.587 4.340 0.081 0.000 0.275 284 R C -1.093 175.420 176.300 0.356 0.000 0.981 284 R CA -0.663 55.707 56.100 0.450 0.000 0.917 284 R CB 1.504 31.846 30.300 0.070 0.000 1.202 284 R HN 0.706 nan 8.270 nan 0.000 0.469 285 W N 4.493 125.596 121.300 -0.328 0.000 2.332 285 W HA 0.360 5.049 4.660 0.047 0.000 0.306 285 W C -1.452 174.966 176.519 -0.169 0.000 1.149 285 W CA -0.445 56.538 57.345 -0.604 0.000 1.271 285 W CB 0.460 29.350 29.460 -0.950 0.000 1.243 285 W HN 0.404 nan 8.180 nan 0.000 0.459 286 F N 6.320 125.978 119.950 -0.487 0.000 2.421 286 F HA 0.495 5.067 4.527 0.076 0.000 0.337 286 F C 0.280 175.897 175.800 -0.304 0.000 1.105 286 F CA -0.627 57.209 58.000 -0.274 0.000 1.049 286 F CB 1.355 40.118 39.000 -0.395 0.000 1.139 286 F HN 0.012 nan 8.300 nan 0.000 0.479 287 I N 4.288 124.973 120.570 0.191 0.000 2.466 287 I HA 0.299 4.518 4.170 0.081 0.000 0.289 287 I C -1.399 174.952 176.117 0.390 0.000 1.026 287 I CA -0.931 60.505 61.300 0.227 0.000 1.078 287 I CB 2.152 40.276 38.000 0.206 0.000 1.249 287 I HN 0.325 nan 8.210 nan 0.000 0.429 288 L N 6.573 128.005 121.223 0.350 0.000 2.276 288 L HA 0.688 5.077 4.340 0.081 0.000 0.286 288 L C -0.458 176.546 176.870 0.224 0.000 1.024 288 L CA 0.478 55.502 54.840 0.307 0.000 0.826 288 L CB 1.393 43.639 42.059 0.311 0.000 1.211 288 L HN 0.658 nan 8.230 nan 0.000 0.422 289 T N 2.412 117.133 114.554 0.278 0.000 2.982 289 T HA 0.310 4.708 4.350 0.081 0.000 0.321 289 T C -0.613 174.261 174.700 0.290 0.000 1.229 289 T CA -0.303 61.951 62.100 0.258 0.000 1.044 289 T CB 1.024 70.016 68.868 0.206 0.000 1.184 289 T HN 0.675 nan 8.240 nan 0.000 0.477 290 D N 3.052 123.654 120.400 0.336 0.000 2.692 290 D HA -0.198 4.491 4.640 0.081 0.000 0.233 290 D C 0.516 176.928 176.300 0.186 0.000 1.172 290 D CA 1.771 55.968 54.000 0.328 0.000 0.636 290 D CB -1.230 39.710 40.800 0.233 0.000 1.028 290 D HN 0.833 nan 8.370 nan 0.000 0.419 291 N N -1.380 117.387 118.700 0.112 0.000 2.741 291 N HA -0.220 4.569 4.740 0.081 0.000 0.250 291 N C -1.420 174.097 175.510 0.012 0.000 1.115 291 N CA 1.300 54.373 53.050 0.039 0.000 0.724 291 N CB -1.310 37.191 38.487 0.024 0.000 1.090 291 N HN 0.476 nan 8.380 nan 0.000 0.558 292 C N -0.177 119.140 119.300 0.028 0.000 2.797 292 C HA 0.703 5.212 4.460 0.081 0.000 0.306 292 C C -0.252 174.673 174.990 -0.108 0.000 1.207 292 C CA -1.194 57.750 59.018 -0.124 0.000 1.507 292 C CB 1.410 28.989 27.740 -0.269 0.000 2.028 292 C HN 0.382 nan 8.230 nan 0.000 0.475 293 L N 3.302 124.401 121.223 -0.208 0.000 2.298 293 L HA 0.580 4.968 4.340 0.081 0.000 0.284 293 L C -1.178 175.578 176.870 -0.190 0.000 1.013 293 L CA 0.024 54.840 54.840 -0.040 0.000 0.824 293 L CB 0.100 42.177 42.059 0.029 0.000 1.221 293 L HN 0.648 nan 8.230 nan 0.000 0.418 294 Y N 4.986 125.317 120.300 0.051 0.000 2.361 294 Y HA 0.581 5.178 4.550 0.079 0.000 0.332 294 Y C -0.520 175.258 175.900 -0.203 0.000 1.101 294 Y CA -0.353 57.664 58.100 -0.137 0.000 1.137 294 Y CB 1.360 39.799 38.460 -0.035 0.000 1.207 294 Y HN 0.584 nan 8.280 nan 0.000 0.463 295 Y N -0.330 119.646 120.300 -0.539 0.000 2.553 295 Y HA 0.851 5.448 4.550 0.079 0.000 0.347 295 Y C -1.968 173.504 175.900 -0.713 0.000 1.019 295 Y CA -2.256 55.413 58.100 -0.718 0.000 1.032 295 Y CB 1.459 39.181 38.460 -1.231 0.000 1.284 295 Y HN 0.401 nan 8.280 nan 0.000 0.466 296 F N 0.634 120.513 119.950 -0.119 0.000 2.599 296 F HA 0.371 4.947 4.527 0.083 0.000 0.311 296 F C 1.122 176.911 175.800 -0.018 0.000 1.076 296 F CA -1.038 56.932 58.000 -0.050 0.000 0.937 296 F CB 2.525 41.563 39.000 0.064 0.000 1.282 296 F HN 0.778 nan 8.300 nan 0.000 0.460 297 E N 1.053 121.307 120.200 0.091 0.000 2.047 297 E HA -0.110 4.288 4.350 0.081 0.000 0.191 297 E C -0.721 175.822 176.600 -0.094 0.000 0.987 297 E CA 1.435 57.767 56.400 -0.113 0.000 0.799 297 E CB 0.225 29.675 29.700 -0.417 0.000 0.752 297 E HN 0.515 nan 8.360 nan 0.000 0.449 298 Y N -1.017 119.445 120.300 0.269 0.000 2.536 298 Y HA 0.152 4.748 4.550 0.077 0.000 0.347 298 Y C 1.278 177.107 175.900 -0.118 0.000 1.000 298 Y CA -0.462 57.744 58.100 0.178 0.000 1.051 298 Y CB 1.576 40.106 38.460 0.117 0.000 1.259 298 Y HN -0.095 nan 8.280 nan 0.000 0.468 299 T N -4.078 110.320 114.554 -0.261 0.000 2.929 299 T HA -0.159 4.240 4.350 0.081 0.000 0.271 299 T C 1.239 175.685 174.700 -0.423 0.000 1.085 299 T CA 1.889 63.479 62.100 -0.849 0.000 1.125 299 T CB -0.595 67.579 68.868 -1.156 0.000 0.874 299 T HN 0.796 nan 8.240 nan 0.000 0.494 300 T N -1.199 113.256 114.554 -0.165 0.000 3.067 300 T HA 0.115 4.514 4.350 0.081 0.000 0.257 300 T C 0.317 174.992 174.700 -0.042 0.000 1.105 300 T CA -0.283 61.755 62.100 -0.104 0.000 1.104 300 T CB -0.276 68.548 68.868 -0.074 0.000 0.925 300 T HN 0.273 nan 8.240 nan 0.000 0.498 301 D N 1.916 122.339 120.400 0.038 0.000 2.455 301 D HA 0.183 4.872 4.640 0.081 0.000 0.241 301 D C 0.880 177.211 176.300 0.052 0.000 1.138 301 D CA 0.121 54.197 54.000 0.126 0.000 0.877 301 D CB 1.266 42.251 40.800 0.309 0.000 1.187 301 D HN 0.262 nan 8.370 nan 0.000 0.451 302 K N 0.869 121.330 120.400 0.102 0.000 2.284 302 K HA 0.021 4.390 4.320 0.081 0.000 0.198 302 K C 0.062 176.812 176.600 0.249 0.000 1.048 302 K CA 0.326 56.680 56.287 0.111 0.000 0.987 302 K CB 0.387 32.919 32.500 0.054 0.000 0.800 302 K HN 0.444 nan 8.250 nan 0.000 0.486 303 E N 2.801 123.135 120.200 0.224 0.000 2.167 303 E HA 0.128 4.526 4.350 0.081 0.000 0.284 303 E C -2.441 174.230 176.600 0.119 0.000 1.016 303 E CA -2.197 54.290 56.400 0.145 0.000 0.817 303 E CB 0.933 30.675 29.700 0.072 0.000 1.080 303 E HN 0.040 nan 8.360 nan 0.000 0.397 304 P HA 0.079 nan 4.420 nan 0.000 0.277 304 P C 0.122 177.117 177.300 -0.507 0.000 1.240 304 P CA -0.375 62.278 63.100 -0.746 0.000 0.798 304 P CB 1.385 32.626 31.700 -0.766 0.000 0.979 305 R N 1.894 122.018 120.500 -0.627 0.000 2.090 305 R HA 0.160 4.549 4.340 0.081 0.000 0.228 305 R C 0.826 176.709 176.300 -0.694 0.000 1.110 305 R CA 1.586 57.394 56.100 -0.486 0.000 0.973 305 R CB -0.695 29.416 30.300 -0.315 0.000 0.869 305 R HN 0.749 nan 8.270 nan 0.000 0.440 306 G N -1.349 106.681 108.800 -1.283 0.000 2.646 306 G HA2 0.551 4.560 3.960 0.081 0.000 0.291 306 G HA3 0.551 4.560 3.960 0.081 0.000 0.291 306 G C -1.599 172.752 174.900 -0.914 0.000 1.445 306 G CA -0.744 43.701 45.100 -1.091 0.000 0.814 306 G HN 0.056 nan 8.290 nan 0.000 0.495 307 I N 0.589 120.877 120.570 -0.470 0.000 2.512 307 I HA 0.390 4.608 4.170 0.081 0.000 0.287 307 I C -0.914 175.018 176.117 -0.308 0.000 1.069 307 I CA -0.587 60.452 61.300 -0.436 0.000 1.056 307 I CB 2.267 40.048 38.000 -0.366 0.000 1.229 307 I HN 0.237 nan 8.210 nan 0.000 0.429 308 I N 7.526 127.894 120.570 -0.336 0.000 2.405 308 I HA 0.343 4.562 4.170 0.081 0.000 0.280 308 I C -2.456 173.511 176.117 -0.249 0.000 1.027 308 I CA -1.915 59.215 61.300 -0.283 0.000 1.161 308 I CB 1.230 38.975 38.000 -0.426 0.000 1.300 308 I HN 0.188 nan 8.210 nan 0.000 0.463 309 P HA 0.130 nan 4.420 nan 0.000 0.267 309 P C 0.485 177.728 177.300 -0.095 0.000 1.205 309 P CA -0.019 63.002 63.100 -0.131 0.000 0.765 309 P CB 0.772 32.419 31.700 -0.088 0.000 0.828 310 L N 1.138 122.315 121.223 -0.077 0.000 2.567 310 L HA 0.111 4.500 4.340 0.081 0.000 0.225 310 L C 1.277 178.119 176.870 -0.048 0.000 1.119 310 L CA 0.187 54.990 54.840 -0.060 0.000 0.871 310 L CB -0.353 41.675 42.059 -0.050 0.000 1.036 310 L HN 0.442 nan 8.230 nan 0.000 0.459 311 E N 1.707 121.885 120.200 -0.038 0.000 2.465 311 E HA -0.152 4.247 4.350 0.081 0.000 0.260 311 E C 0.088 176.672 176.600 -0.026 0.000 0.980 311 E CA 0.187 56.571 56.400 -0.027 0.000 0.927 311 E CB 0.253 29.942 29.700 -0.018 0.000 0.934 311 E HN 0.262 nan 8.360 nan 0.000 0.459 312 N N 1.918 120.603 118.700 -0.026 0.000 2.948 312 N HA -0.193 4.595 4.740 0.081 0.000 0.239 312 N C -0.624 174.856 175.510 -0.050 0.000 0.954 312 N CA 0.896 53.935 53.050 -0.018 0.000 0.941 312 N CB -1.203 37.293 38.487 0.015 0.000 1.101 312 N HN 0.418 nan 8.380 nan 0.000 0.579 313 L N -0.316 120.859 121.223 -0.081 0.000 2.365 313 L HA 0.662 5.051 4.340 0.081 0.000 0.267 313 L C 0.809 177.543 176.870 -0.226 0.000 1.033 313 L CA -0.398 54.355 54.840 -0.145 0.000 0.802 313 L CB 1.782 43.785 42.059 -0.093 0.000 1.267 313 L HN 0.043 nan 8.230 nan 0.000 0.457 314 S N 0.019 115.468 115.700 -0.418 0.000 2.651 314 S HA 0.710 5.229 4.470 0.081 0.000 0.279 314 S C -1.368 173.056 174.600 -0.294 0.000 1.148 314 S CA -0.580 57.366 58.200 -0.423 0.000 0.837 314 S CB 1.943 64.771 63.200 -0.620 0.000 1.138 314 S HN 0.499 nan 8.310 nan 0.000 0.478 315 I N 2.175 122.733 120.570 -0.021 0.000 2.647 315 I HA 0.703 4.921 4.170 0.081 0.000 0.295 315 I C -1.215 175.072 176.117 0.283 0.000 1.078 315 I CA -0.727 60.677 61.300 0.173 0.000 1.048 315 I CB 1.520 39.546 38.000 0.043 0.000 1.239 315 I HN 0.890 nan 8.210 nan 0.000 0.421 316 R N 4.729 125.429 120.500 0.333 0.000 2.740 316 R HA 0.478 4.866 4.340 0.081 0.000 0.273 316 R C -1.444 174.971 176.300 0.191 0.000 0.998 316 R CA -0.889 55.340 56.100 0.215 0.000 0.900 316 R CB 1.633 32.015 30.300 0.138 0.000 1.223 316 R HN 0.595 nan 8.270 nan 0.000 0.466 317 E N 1.772 122.053 120.200 0.136 0.000 2.354 317 E HA 0.323 4.722 4.350 0.081 0.000 0.269 317 E C -0.677 175.978 176.600 0.091 0.000 1.036 317 E CA -0.761 55.723 56.400 0.141 0.000 0.876 317 E CB 1.374 31.135 29.700 0.101 0.000 1.009 317 E HN 0.480 nan 8.360 nan 0.000 0.416 318 V N 0.836 120.803 119.914 0.090 0.000 2.925 318 V HA 0.495 4.664 4.120 0.081 0.000 0.311 318 V C -0.744 175.376 176.094 0.044 0.000 1.104 318 V CA -1.107 61.222 62.300 0.049 0.000 0.954 318 V CB 1.911 33.758 31.823 0.040 0.000 1.022 318 V HN 0.578 nan 8.190 nan 0.000 0.427 319 E N 1.865 122.081 120.200 0.028 0.000 2.331 319 E HA 0.486 4.885 4.350 0.081 0.000 0.272 319 E C -1.147 175.471 176.600 0.030 0.000 1.036 319 E CA 0.169 56.583 56.400 0.022 0.000 0.864 319 E CB 1.931 31.638 29.700 0.012 0.000 1.035 319 E HN 0.984 nan 8.360 nan 0.000 0.408 320 D N 1.557 121.973 120.400 0.026 0.000 2.780 320 D HA 0.257 4.946 4.640 0.081 0.000 0.242 320 D C -1.671 174.636 176.300 0.010 0.000 1.135 320 D CA -1.636 52.390 54.000 0.043 0.000 0.859 320 D CB 1.495 42.336 40.800 0.069 0.000 1.530 320 D HN 0.047 nan 8.370 nan 0.000 0.493 321 P HA -0.066 nan 4.420 nan 0.000 0.222 321 P C 0.837 178.124 177.300 -0.023 0.000 1.147 321 P CA 0.699 63.800 63.100 0.003 0.000 0.790 321 P CB 0.520 32.231 31.700 0.017 0.000 0.780 322 R N -0.855 119.618 120.500 -0.045 0.000 2.243 322 R HA 0.219 4.607 4.340 0.081 0.000 0.193 322 R C 0.463 176.637 176.300 -0.210 0.000 0.933 322 R CA 0.368 56.402 56.100 -0.110 0.000 1.105 322 R CB 0.245 30.484 30.300 -0.103 0.000 1.169 322 R HN 0.074 nan 8.270 nan 0.000 0.599 323 K N 1.873 122.097 120.400 -0.292 0.000 2.159 323 K HA 0.324 4.693 4.320 0.081 0.000 0.266 323 K C -2.407 174.058 176.600 -0.226 0.000 0.975 323 K CA -2.079 53.962 56.287 -0.411 0.000 0.865 323 K CB 1.611 33.571 32.500 -0.900 0.000 1.087 323 K HN -0.043 nan 8.250 nan 0.000 0.446 324 P HA 0.219 nan 4.420 nan 0.000 0.278 324 P C -1.164 176.098 177.300 -0.064 0.000 1.266 324 P CA -0.509 62.537 63.100 -0.091 0.000 0.807 324 P CB 0.394 32.053 31.700 -0.069 0.000 1.094 325 N N -2.762 115.933 118.700 -0.009 0.000 2.725 325 N HA -0.139 4.650 4.740 0.081 0.000 0.251 325 N C -0.606 174.935 175.510 0.052 0.000 1.031 325 N CA 0.080 53.155 53.050 0.041 0.000 0.720 325 N CB -2.202 36.317 38.487 0.053 0.000 0.930 325 N HN 0.364 nan 8.380 nan 0.000 0.543 326 C N 0.989 120.310 119.300 0.035 0.000 2.370 326 C HA 0.775 5.284 4.460 0.081 0.000 0.354 326 C C 0.472 175.524 174.990 0.103 0.000 1.218 326 C CA -0.678 58.336 59.018 -0.006 0.000 2.154 326 C CB -0.533 27.218 27.740 0.019 0.000 2.391 326 C HN 0.469 nan 8.230 nan 0.000 0.540 327 F N 0.091 120.066 119.950 0.042 0.000 2.640 327 F HA 0.838 5.410 4.527 0.075 0.000 0.324 327 F C -0.600 175.232 175.800 0.053 0.000 1.077 327 F CA -1.213 56.813 58.000 0.042 0.000 0.965 327 F CB 1.066 40.085 39.000 0.033 0.000 1.351 327 F HN 0.420 nan 8.300 nan 0.000 0.487 328 E N 1.354 121.755 120.200 0.334 0.000 2.275 328 E HA 0.494 4.893 4.350 0.081 0.000 0.270 328 E C -1.571 175.255 176.600 0.377 0.000 0.882 328 E CA -0.787 55.758 56.400 0.242 0.000 0.758 328 E CB 2.655 32.449 29.700 0.157 0.000 1.195 328 E HN 0.623 nan 8.360 nan 0.000 0.419 329 L N 4.163 125.581 121.223 0.325 0.000 2.350 329 L HA 0.497 4.886 4.340 0.081 0.000 0.275 329 L C -0.568 176.508 176.870 0.344 0.000 1.099 329 L CA -0.484 54.527 54.840 0.285 0.000 0.808 329 L CB 0.172 42.354 42.059 0.205 0.000 1.149 329 L HN 0.585 nan 8.230 nan 0.000 0.442 330 Y N 0.601 120.967 120.300 0.109 0.000 2.624 330 Y HA 0.404 5.002 4.550 0.080 0.000 0.334 330 Y C -1.119 174.829 175.900 0.080 0.000 1.155 330 Y CA -1.385 56.768 58.100 0.088 0.000 1.046 330 Y CB 1.230 39.730 38.460 0.066 0.000 1.316 330 Y HN 0.420 nan 8.280 nan 0.000 0.457 331 N N 3.710 122.464 118.700 0.091 0.000 2.439 331 N HA 0.324 5.113 4.740 0.081 0.000 0.249 331 N C -2.008 173.557 175.510 0.092 0.000 1.003 331 N CA -2.536 50.524 53.050 0.016 0.000 0.942 331 N CB 1.573 40.128 38.487 0.113 0.000 1.115 331 N HN 0.609 nan 8.380 nan 0.000 0.505 332 P HA 0.024 nan 4.420 nan 0.000 0.225 332 P C 0.575 177.908 177.300 0.055 0.000 1.156 332 P CA 0.657 63.820 63.100 0.105 0.000 0.787 332 P CB 0.525 32.222 31.700 -0.005 0.000 0.802 333 S N -1.526 114.171 115.700 -0.004 0.000 2.528 333 S HA 0.017 4.536 4.470 0.081 0.000 0.219 333 S C 0.156 174.503 174.600 -0.421 0.000 0.985 333 S CA 0.316 58.416 58.200 -0.168 0.000 0.914 333 S CB -0.490 62.610 63.200 -0.167 0.000 0.776 333 S HN 0.395 nan 8.310 nan 0.000 0.526 334 H N 0.849 119.944 119.070 0.043 0.000 2.538 334 H HA 0.286 4.891 4.556 0.081 0.000 0.239 334 H C -0.496 174.867 175.328 0.058 0.000 1.401 334 H CA -0.560 55.512 56.048 0.040 0.000 1.499 334 H CB 0.448 30.227 29.762 0.028 0.000 1.624 334 H HN 0.022 nan 8.280 nan 0.000 0.524 335 K N 0.947 121.418 120.400 0.118 0.000 2.451 335 K HA 0.211 4.580 4.320 0.081 0.000 0.280 335 K C 0.993 177.646 176.600 0.088 0.000 1.020 335 K CA 1.208 57.559 56.287 0.107 0.000 1.008 335 K CB 0.163 32.702 32.500 0.064 0.000 0.917 335 K HN 0.874 nan 8.250 nan 0.000 0.478 336 G N 2.459 111.307 108.800 0.080 0.000 2.179 336 G HA2 -0.321 3.688 3.960 0.081 0.000 0.260 336 G HA3 -0.321 3.688 3.960 0.081 0.000 0.260 336 G C 0.032 174.961 174.900 0.049 0.000 0.977 336 G CA 0.464 45.593 45.100 0.048 0.000 0.641 336 G HN 0.676 nan 8.290 nan 0.000 0.533 337 Q N 0.483 120.329 119.800 0.077 0.000 2.293 337 Q HA 0.531 4.920 4.340 0.081 0.000 0.251 337 Q C 0.579 176.602 176.000 0.039 0.000 0.930 337 Q CA -0.582 55.253 55.803 0.054 0.000 0.893 337 Q CB 1.159 29.936 28.738 0.065 0.000 1.215 337 Q HN 0.199 nan 8.270 nan 0.000 0.425 338 V N 5.596 125.519 119.914 0.015 0.000 2.599 338 V HA -0.033 4.136 4.120 0.081 0.000 0.300 338 V C 0.499 176.615 176.094 0.038 0.000 1.034 338 V CA 0.404 62.714 62.300 0.017 0.000 1.115 338 V CB 0.269 32.093 31.823 0.001 0.000 0.934 338 V HN 0.692 nan 8.190 nan 0.000 0.485 339 I N 5.500 126.117 120.570 0.078 0.000 2.533 339 I HA 0.131 4.350 4.170 0.081 0.000 0.284 339 I C 0.848 177.031 176.117 0.110 0.000 1.109 339 I CA 0.100 61.470 61.300 0.116 0.000 1.412 339 I CB 0.345 38.483 38.000 0.230 0.000 1.396 339 I HN 0.579 nan 8.210 nan 0.000 0.543 340 K N 6.235 126.669 120.400 0.056 0.000 2.436 340 K HA 0.445 4.814 4.320 0.081 0.000 0.282 340 K C -0.609 176.018 176.600 0.045 0.000 1.044 340 K CA 0.067 56.374 56.287 0.034 0.000 1.028 340 K CB 0.365 32.863 32.500 -0.002 0.000 0.919 340 K HN 0.801 nan 8.250 nan 0.000 0.474 341 A N 3.148 125.999 122.820 0.053 0.000 2.586 341 A HA 0.518 4.887 4.320 0.081 0.000 0.290 341 A C -1.413 176.185 177.584 0.023 0.000 1.086 341 A CA -0.789 51.269 52.037 0.034 0.000 0.665 341 A CB 0.654 19.729 19.000 0.126 0.000 1.279 341 A HN 0.919 nan 8.150 nan 0.000 0.423 342 C N 0.277 119.564 119.300 -0.023 0.000 2.712 342 C HA 1.034 5.543 4.460 0.081 0.000 0.308 342 C C -0.784 174.166 174.990 -0.066 0.000 1.201 342 C CA -0.887 58.112 59.018 -0.030 0.000 1.554 342 C CB 0.970 28.680 27.740 -0.049 0.000 2.117 342 C HN 1.465 nan 8.230 nan 0.000 0.480 343 K N 0.543 120.916 120.400 -0.044 0.000 2.522 343 K HA 0.819 5.188 4.320 0.081 0.000 0.275 343 K C -0.603 175.961 176.600 -0.061 0.000 1.006 343 K CA -0.191 56.048 56.287 -0.081 0.000 0.890 343 K CB 0.685 33.197 32.500 0.021 0.000 1.475 343 K HN 0.965 nan 8.250 nan 0.000 0.441 344 T N -1.249 113.257 114.554 -0.081 0.000 2.902 344 T HA 0.506 4.904 4.350 0.081 0.000 0.283 344 T C -0.361 174.327 174.700 -0.020 0.000 1.009 344 T CA -0.873 61.197 62.100 -0.050 0.000 1.051 344 T CB 1.068 69.899 68.868 -0.062 0.000 0.999 344 T HN 0.448 nan 8.240 nan 0.000 0.474 345 E N 0.861 121.056 120.200 -0.009 0.000 2.254 345 E HA 0.485 4.883 4.350 0.081 0.000 0.261 345 E C 1.367 177.969 176.600 0.002 0.000 1.051 345 E CA -0.688 55.712 56.400 0.001 0.000 0.902 345 E CB 1.332 31.033 29.700 0.001 0.000 1.168 345 E HN 0.796 nan 8.360 nan 0.000 0.423 346 A N 1.483 124.308 122.820 0.008 0.000 2.024 346 A HA -0.209 4.160 4.320 0.081 0.000 0.220 346 A C 1.260 178.851 177.584 0.012 0.000 1.164 346 A CA 2.105 54.149 52.037 0.012 0.000 0.643 346 A CB -0.459 18.550 19.000 0.015 0.000 0.806 346 A HN 0.576 nan 8.150 nan 0.000 0.451 347 D N -2.419 117.986 120.400 0.008 0.000 2.328 347 D HA 0.281 4.970 4.640 0.081 0.000 0.226 347 D C 1.138 177.441 176.300 0.006 0.000 1.066 347 D CA 0.882 54.887 54.000 0.008 0.000 0.861 347 D CB -0.547 40.256 40.800 0.006 0.000 0.912 347 D HN 0.781 nan 8.370 nan 0.000 0.521 348 G N 0.354 109.156 108.800 0.004 0.000 2.175 348 G HA2 -0.313 3.696 3.960 0.081 0.000 0.244 348 G HA3 -0.313 3.696 3.960 0.081 0.000 0.244 348 G C 0.352 175.250 174.900 -0.003 0.000 0.982 348 G CA -0.121 44.980 45.100 0.002 0.000 0.641 348 G HN 0.447 nan 8.290 nan 0.000 0.527 349 R N -0.256 120.242 120.500 -0.004 0.000 2.641 349 R HA 0.486 4.875 4.340 0.081 0.000 0.269 349 R C 0.116 176.409 176.300 -0.012 0.000 1.074 349 R CA 0.218 56.314 56.100 -0.006 0.000 1.133 349 R CB 1.560 31.858 30.300 -0.004 0.000 1.029 349 R HN 0.320 nan 8.270 nan 0.000 0.488 350 V N 4.397 124.303 119.914 -0.014 0.000 2.435 350 V HA 0.571 4.740 4.120 0.081 0.000 0.290 350 V C -0.485 175.601 176.094 -0.013 0.000 1.030 350 V CA -0.386 61.901 62.300 -0.021 0.000 0.881 350 V CB 1.529 33.336 31.823 -0.027 0.000 0.983 350 V HN 0.577 nan 8.190 nan 0.000 0.445 351 V N 2.856 122.764 119.914 -0.010 0.000 3.130 351 V HA 0.691 4.859 4.120 0.081 0.000 0.310 351 V C -0.265 175.832 176.094 0.006 0.000 1.158 351 V CA -1.034 61.265 62.300 -0.002 0.000 1.029 351 V CB 1.809 33.633 31.823 0.002 0.000 1.057 351 V HN 0.879 nan 8.190 nan 0.000 0.436 352 E N 1.158 121.364 120.200 0.010 0.000 2.404 352 E HA 0.411 4.810 4.350 0.081 0.000 0.261 352 E C 0.592 177.222 176.600 0.051 0.000 1.074 352 E CA 0.316 56.731 56.400 0.024 0.000 0.917 352 E CB 0.814 30.524 29.700 0.016 0.000 0.965 352 E HN 1.093 nan 8.360 nan 0.000 0.433 353 G N 1.392 110.249 108.800 0.094 0.000 2.594 353 G HA2 -0.037 3.972 3.960 0.081 0.000 0.243 353 G HA3 -0.037 3.972 3.960 0.081 0.000 0.243 353 G C 0.244 175.203 174.900 0.099 0.000 1.229 353 G CA -0.425 44.774 45.100 0.164 0.000 0.843 353 G HN 0.537 nan 8.290 nan 0.000 0.578 354 N N -0.457 118.283 118.700 0.066 0.000 2.275 354 N HA 0.054 4.842 4.740 0.081 0.000 0.236 354 N C -0.257 175.162 175.510 -0.152 0.000 1.154 354 N CA -0.092 52.926 53.050 -0.054 0.000 0.866 354 N CB 0.374 38.798 38.487 -0.104 0.000 1.093 354 N HN 0.522 nan 8.380 nan 0.000 0.515 355 H N 0.413 119.353 119.070 -0.217 0.000 2.580 355 H HA 0.162 4.768 4.556 0.082 0.000 0.322 355 H C 1.131 176.322 175.328 -0.228 0.000 1.082 355 H CA -0.184 55.636 56.048 -0.379 0.000 1.383 355 H CB 2.412 31.584 29.762 -0.984 0.000 1.450 355 H HN -0.200 nan 8.280 nan 0.000 0.505 356 V N 4.012 123.872 119.914 -0.091 0.000 2.535 356 V HA -0.090 4.079 4.120 0.081 0.000 0.246 356 V C 0.898 177.006 176.094 0.023 0.000 1.045 356 V CA 0.888 63.176 62.300 -0.019 0.000 1.058 356 V CB 0.275 32.082 31.823 -0.026 0.000 0.689 356 V HN 0.549 nan 8.190 nan 0.000 0.461 357 V N -3.656 116.247 119.914 -0.019 0.000 2.914 357 V HA 0.615 4.784 4.120 0.081 0.000 0.314 357 V C -1.322 174.738 176.094 -0.055 0.000 1.084 357 V CA -1.097 61.228 62.300 0.041 0.000 0.963 357 V CB 1.859 33.712 31.823 0.050 0.000 1.025 357 V HN 0.157 nan 8.190 nan 0.000 0.432 358 Y N 2.317 122.642 120.300 0.042 0.000 2.593 358 Y HA 0.583 5.183 4.550 0.082 0.000 0.331 358 Y C 0.665 176.499 175.900 -0.110 0.000 0.986 358 Y CA -0.251 57.790 58.100 -0.097 0.000 1.262 358 Y CB 1.140 39.469 38.460 -0.219 0.000 1.098 358 Y HN 0.716 nan 8.280 nan 0.000 0.506 359 R N 4.188 124.660 120.500 -0.046 0.000 2.265 359 R HA 0.633 5.022 4.340 0.081 0.000 0.314 359 R C -1.325 174.853 176.300 -0.204 0.000 1.053 359 R CA -0.141 55.890 56.100 -0.115 0.000 0.931 359 R CB 0.391 30.636 30.300 -0.091 0.000 1.024 359 R HN 0.697 nan 8.270 nan 0.000 0.457 360 I N 2.243 122.584 120.570 -0.381 0.000 2.533 360 I HA 0.172 4.391 4.170 0.081 0.000 0.290 360 I C -0.614 175.195 176.117 -0.514 0.000 1.056 360 I CA -0.610 60.371 61.300 -0.531 0.000 1.057 360 I CB 2.326 39.704 38.000 -1.037 0.000 1.240 360 I HN 0.515 nan 8.210 nan 0.000 0.423 361 S N 4.530 120.140 115.700 -0.150 0.000 2.437 361 S HA 0.818 5.337 4.470 0.081 0.000 0.305 361 S C -0.386 174.147 174.600 -0.111 0.000 1.109 361 S CA -0.408 57.703 58.200 -0.149 0.000 1.099 361 S CB 1.112 64.180 63.200 -0.221 0.000 1.004 361 S HN 0.665 nan 8.310 nan 0.000 0.475 362 A N 5.682 128.484 122.820 -0.030 0.000 2.295 362 A HA 0.728 5.097 4.320 0.081 0.000 0.318 362 A C -1.658 175.965 177.584 0.065 0.000 1.134 362 A CA -1.699 50.383 52.037 0.074 0.000 0.827 362 A CB 0.461 19.586 19.000 0.208 0.000 1.136 362 A HN 0.693 nan 8.150 nan 0.000 0.493 363 P HA -0.017 nan 4.420 nan 0.000 0.225 363 P C 0.348 177.683 177.300 0.059 0.000 1.156 363 P CA 1.327 64.468 63.100 0.069 0.000 0.787 363 P CB 0.119 31.878 31.700 0.099 0.000 0.802 364 S N -2.999 112.750 115.700 0.081 0.000 2.588 364 S HA 0.537 5.055 4.470 0.081 0.000 0.275 364 S C -2.515 172.131 174.600 0.076 0.000 1.130 364 S CA -1.610 56.630 58.200 0.066 0.000 0.855 364 S CB 1.871 65.111 63.200 0.066 0.000 1.116 364 S HN -0.313 nan 8.310 nan 0.000 0.472 365 P HA -0.068 nan 4.420 nan 0.000 0.216 365 P C 0.939 178.278 177.300 0.065 0.000 1.150 365 P CA 1.341 64.477 63.100 0.060 0.000 0.837 365 P CB 0.032 31.756 31.700 0.039 0.000 0.786 366 E N -0.160 120.072 120.200 0.054 0.000 2.051 366 E HA -0.187 4.212 4.350 0.081 0.000 0.192 366 E C 1.997 178.631 176.600 0.057 0.000 0.991 366 E CA 1.247 57.671 56.400 0.040 0.000 0.799 366 E CB -0.726 28.992 29.700 0.030 0.000 0.748 366 E HN 0.409 nan 8.360 nan 0.000 0.449 367 E N 0.396 120.658 120.200 0.103 0.000 2.106 367 E HA -0.174 4.224 4.350 0.081 0.000 0.192 367 E C 1.995 178.753 176.600 0.263 0.000 0.984 367 E CA 0.711 57.215 56.400 0.175 0.000 0.806 367 E CB -0.048 29.797 29.700 0.242 0.000 0.750 367 E HN 0.104 nan 8.360 nan 0.000 0.458 368 K N 1.436 121.977 120.400 0.236 0.000 2.020 368 K HA -0.259 4.110 4.320 0.081 0.000 0.212 368 K C 1.815 178.484 176.600 0.115 0.000 1.050 368 K CA 1.740 58.186 56.287 0.264 0.000 0.929 368 K CB -0.031 32.611 32.500 0.236 0.000 0.714 368 K HN 0.101 nan 8.250 nan 0.000 0.443 369 E N 0.292 120.529 120.200 0.063 0.000 2.077 369 E HA -0.199 4.199 4.350 0.081 0.000 0.193 369 E C 2.073 178.643 176.600 -0.050 0.000 0.989 369 E CA 1.585 57.983 56.400 -0.003 0.000 0.800 369 E CB 0.005 29.704 29.700 -0.003 0.000 0.746 369 E HN 0.437 nan 8.360 nan 0.000 0.452 370 E N -0.051 120.119 120.200 -0.050 0.000 2.051 370 E HA -0.188 4.211 4.350 0.081 0.000 0.192 370 E C 1.776 178.250 176.600 -0.209 0.000 0.991 370 E CA 1.123 57.433 56.400 -0.150 0.000 0.799 370 E CB -0.179 29.407 29.700 -0.190 0.000 0.748 370 E HN 0.337 nan 8.360 nan 0.000 0.449 371 W N 0.710 121.903 121.300 -0.177 0.000 2.358 371 W HA -0.157 4.552 4.660 0.082 0.000 0.303 371 W C 2.386 178.641 176.519 -0.440 0.000 1.208 371 W CA 0.879 58.054 57.345 -0.283 0.000 1.274 371 W CB -0.135 29.163 29.460 -0.269 0.000 1.138 371 W HN 0.072 nan 8.180 nan 0.000 0.515 372 M N -0.067 119.368 119.600 -0.276 0.000 2.117 372 M HA -0.247 4.281 4.480 0.081 0.000 0.262 372 M C 2.237 178.431 176.300 -0.177 0.000 1.065 372 M CA 1.793 56.900 55.300 -0.321 0.000 1.114 372 M CB -0.660 31.789 32.600 -0.251 0.000 1.361 372 M HN -0.061 nan 8.290 nan 0.000 0.408 373 K N -0.013 120.301 120.400 -0.144 0.000 2.026 373 K HA -0.129 4.240 4.320 0.081 0.000 0.208 373 K C 1.954 178.470 176.600 -0.140 0.000 1.048 373 K CA 1.803 58.014 56.287 -0.128 0.000 0.929 373 K CB 0.007 32.431 32.500 -0.126 0.000 0.713 373 K HN 0.150 nan 8.250 nan 0.000 0.439 374 S N 1.033 116.630 115.700 -0.171 0.000 2.368 374 S HA -0.091 4.428 4.470 0.081 0.000 0.225 374 S C 1.909 176.442 174.600 -0.111 0.000 1.030 374 S CA 1.358 59.451 58.200 -0.178 0.000 0.999 374 S CB -0.210 62.820 63.200 -0.283 0.000 0.844 374 S HN 0.285 nan 8.310 nan 0.000 0.459 375 I N 1.240 121.767 120.570 -0.072 0.000 2.252 375 I HA -0.191 4.028 4.170 0.081 0.000 0.245 375 I C 2.394 178.467 176.117 -0.073 0.000 1.102 375 I CA 1.132 62.405 61.300 -0.046 0.000 1.385 375 I CB -0.259 37.712 38.000 -0.048 0.000 1.064 375 I HN 0.201 nan 8.210 nan 0.000 0.414 376 K N 0.921 121.267 120.400 -0.089 0.000 2.032 376 K HA -0.201 4.168 4.320 0.081 0.000 0.209 376 K C 2.274 178.827 176.600 -0.079 0.000 1.048 376 K CA 1.699 57.940 56.287 -0.077 0.000 0.927 376 K CB -0.327 32.130 32.500 -0.072 0.000 0.712 376 K HN 0.324 nan 8.250 nan 0.000 0.441 377 A N 0.839 123.601 122.820 -0.095 0.000 1.902 377 A HA -0.213 4.156 4.320 0.081 0.000 0.217 377 A C 2.233 179.745 177.584 -0.121 0.000 1.181 377 A CA 2.103 54.076 52.037 -0.106 0.000 0.623 377 A CB -0.819 18.105 19.000 -0.127 0.000 0.818 377 A HN 0.294 nan 8.150 nan 0.000 0.443 378 S N -0.415 115.210 115.700 -0.126 0.000 2.365 378 S HA -0.170 4.349 4.470 0.081 0.000 0.225 378 S C 1.891 176.436 174.600 -0.092 0.000 1.039 378 S CA 1.696 59.817 58.200 -0.131 0.000 1.033 378 S CB -0.515 62.631 63.200 -0.089 0.000 0.887 378 S HN 0.481 nan 8.310 nan 0.000 0.447 379 I N 1.628 122.156 120.570 -0.071 0.000 2.286 379 I HA -0.154 4.065 4.170 0.081 0.000 0.248 379 I C 2.668 178.755 176.117 -0.050 0.000 1.115 379 I CA 1.400 62.666 61.300 -0.056 0.000 1.392 379 I CB -0.388 37.576 38.000 -0.060 0.000 1.065 379 I HN 0.464 nan 8.210 nan 0.000 0.418 380 S N 0.297 115.965 115.700 -0.055 0.000 2.423 380 S HA -0.037 4.481 4.470 0.081 0.000 0.231 380 S C 0.781 175.359 174.600 -0.037 0.000 1.014 380 S CA -0.085 58.089 58.200 -0.042 0.000 0.965 380 S CB -0.113 63.061 63.200 -0.044 0.000 0.785 380 S HN 0.407 nan 8.310 nan 0.000 0.495 381 R N 0.192 120.659 120.500 -0.056 0.000 0.993 381 R HA -0.129 4.259 4.340 0.081 0.000 0.431 381 R C -1.643 174.638 176.300 -0.031 0.000 1.365 381 R CA 0.709 56.780 56.100 -0.049 0.000 1.251 381 R CB -0.977 29.317 30.300 -0.010 0.000 3.538 381 R HN 0.602 nan 8.270 nan 0.000 0.512 382 D N 1.954 122.343 120.400 -0.019 0.000 2.408 382 D HA 0.420 5.109 4.640 0.081 0.000 0.243 382 D C -1.897 174.473 176.300 0.117 0.000 1.075 382 D CA -2.264 51.762 54.000 0.043 0.000 0.832 382 D CB 1.705 42.522 40.800 0.027 0.000 1.162 382 D HN 0.049 nan 8.370 nan 0.000 0.515 383 P HA -0.078 nan 4.420 nan 0.000 0.216 383 P C 1.003 178.397 177.300 0.158 0.000 1.150 383 P CA 0.563 63.735 63.100 0.120 0.000 0.837 383 P CB 0.073 31.841 31.700 0.113 0.000 0.786 384 F N -1.122 118.874 119.950 0.076 0.000 2.128 384 F HA -0.155 4.420 4.527 0.080 0.000 0.295 384 F C 2.428 178.277 175.800 0.082 0.000 1.100 384 F CA 1.017 59.058 58.000 0.068 0.000 1.260 384 F CB -1.085 37.959 39.000 0.074 0.000 1.009 384 F HN -0.167 nan 8.300 nan 0.000 0.476 385 Y N 1.253 121.531 120.300 -0.038 0.000 2.114 385 Y HA -0.337 4.261 4.550 0.080 0.000 0.282 385 Y C 2.207 178.011 175.900 -0.160 0.000 1.165 385 Y CA 2.235 60.266 58.100 -0.115 0.000 1.148 385 Y CB -0.632 37.800 38.460 -0.045 0.000 0.972 385 Y HN 0.068 nan 8.280 nan 0.000 0.504 386 D N 0.104 120.580 120.400 0.127 0.000 2.123 386 D HA -0.218 4.471 4.640 0.081 0.000 0.196 386 D C 2.161 178.382 176.300 -0.131 0.000 0.992 386 D CA 1.974 55.991 54.000 0.029 0.000 0.833 386 D CB -0.401 40.445 40.800 0.076 0.000 0.954 386 D HN 0.482 nan 8.370 nan 0.000 0.455 387 M N -0.142 119.341 119.600 -0.194 0.000 2.117 387 M HA -0.090 4.439 4.480 0.081 0.000 0.262 387 M C 2.293 178.384 176.300 -0.349 0.000 1.065 387 M CA 0.865 56.015 55.300 -0.249 0.000 1.114 387 M CB -0.143 32.312 32.600 -0.241 0.000 1.361 387 M HN -0.018 nan 8.290 nan 0.000 0.408 388 L N -0.247 120.671 121.223 -0.508 0.000 2.012 388 L HA -0.223 4.166 4.340 0.081 0.000 0.210 388 L C 2.786 179.469 176.870 -0.312 0.000 1.073 388 L CA 1.339 55.926 54.840 -0.422 0.000 0.748 388 L CB -0.678 41.087 42.059 -0.491 0.000 0.891 388 L HN 0.331 nan 8.230 nan 0.000 0.431 389 A N -0.795 121.811 122.820 -0.357 0.000 1.908 389 A HA -0.238 4.131 4.320 0.081 0.000 0.218 389 A C 2.298 179.783 177.584 -0.166 0.000 1.181 389 A CA 2.428 54.303 52.037 -0.270 0.000 0.627 389 A CB -0.956 17.890 19.000 -0.257 0.000 0.818 389 A HN 0.423 nan 8.150 nan 0.000 0.445 390 T N -0.314 114.145 114.554 -0.158 0.000 2.684 390 T HA -0.166 4.233 4.350 0.081 0.000 0.267 390 T C 2.055 176.678 174.700 -0.128 0.000 1.036 390 T CA 1.651 63.678 62.100 -0.122 0.000 1.148 390 T CB -0.255 68.543 68.868 -0.116 0.000 0.863 390 T HN 0.535 nan 8.240 nan 0.000 0.436 391 R N 0.877 121.275 120.500 -0.170 0.000 2.096 391 R HA -0.006 4.383 4.340 0.081 0.000 0.235 391 R C 2.583 178.818 176.300 -0.109 0.000 1.127 391 R CA 1.099 57.101 56.100 -0.163 0.000 0.968 391 R CB -0.152 30.006 30.300 -0.236 0.000 0.861 391 R HN 0.394 nan 8.270 nan 0.000 0.440 392 K N 0.445 120.783 120.400 -0.105 0.000 2.032 392 K HA -0.151 4.218 4.320 0.081 0.000 0.209 392 K C 2.185 178.748 176.600 -0.061 0.000 1.048 392 K CA 1.426 57.668 56.287 -0.076 0.000 0.927 392 K CB -0.115 32.332 32.500 -0.088 0.000 0.712 392 K HN 0.144 nan 8.250 nan 0.000 0.441 393 R N 0.401 120.863 120.500 -0.063 0.000 2.091 393 R HA -0.116 4.272 4.340 0.081 0.000 0.238 393 R C 2.456 178.732 176.300 -0.040 0.000 1.136 393 R CA 1.256 57.330 56.100 -0.044 0.000 0.959 393 R CB -0.235 30.041 30.300 -0.040 0.000 0.856 393 R HN 0.166 nan 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