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_B 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 R 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 3.960 3.960 0.001 0.000 0.244 54 G C 0.000 174.880 174.900 -0.034 0.000 0.946 54 G CA 0.000 45.117 45.100 0.028 0.000 0.502 55 H N 1.575 120.396 119.070 -0.414 0.000 3.108 55 H HA 0.408 4.965 4.556 0.001 0.000 0.301 55 H C -1.087 173.990 175.328 -0.418 0.000 1.139 55 H CA -0.381 55.498 56.048 -0.282 0.000 1.552 55 H CB 0.667 30.328 29.762 -0.169 0.000 1.663 55 H HN 0.614 nan 8.280 nan 0.000 0.517 56 H N 2.323 121.276 119.070 -0.196 0.000 2.855 56 H HA 0.182 4.739 4.556 0.001 0.000 0.363 56 H C -0.304 174.933 175.328 -0.151 0.000 1.185 56 H CA -0.796 55.211 56.048 -0.067 0.000 1.174 56 H CB 1.421 31.201 29.762 0.029 0.000 1.857 56 H HN 0.635 nan 8.280 nan 0.000 0.565 57 H N 0.002 119.039 119.070 -0.055 0.000 2.732 57 H HA 0.086 4.643 4.556 0.001 0.000 0.351 57 H C -0.098 175.007 175.328 -0.372 0.000 1.090 57 H CA 0.499 56.405 56.048 -0.237 0.000 1.431 57 H CB 0.202 29.815 29.762 -0.248 0.000 1.447 57 H HN 0.430 nan 8.280 nan 0.000 0.582 58 H N 2.164 121.008 119.070 -0.377 0.000 2.481 58 H HA 0.223 4.779 4.556 0.001 0.000 0.333 58 H C 0.061 175.166 175.328 -0.372 0.000 1.066 58 H CA -0.367 55.500 56.048 -0.302 0.000 1.209 58 H CB 0.484 30.172 29.762 -0.123 0.000 1.445 58 H HN 0.718 nan 8.280 nan 0.000 0.488 59 H N 4.187 122.920 119.070 -0.561 0.000 2.705 59 H HA 0.100 4.657 4.556 0.001 0.000 0.269 59 H C 0.146 175.004 175.328 -0.783 0.000 0.998 59 H CA 0.151 55.876 56.048 -0.538 0.000 1.193 59 H CB 0.782 30.250 29.762 -0.490 0.000 1.485 59 H HN 0.716 nan 8.280 nan 0.000 0.521 60 H N -0.047 118.677 119.070 -0.577 0.000 2.562 60 H HA 0.176 4.732 4.556 0.001 0.000 0.249 60 H C 1.620 176.975 175.328 0.045 0.000 1.195 60 H CA 0.179 56.102 56.048 -0.208 0.000 0.938 60 H CB 0.432 30.119 29.762 -0.126 0.000 1.891 60 H HN 0.352 nan 8.280 nan 0.000 0.595 61 G N 0.763 109.658 108.800 0.159 0.000 2.529 61 G HA2 -0.320 3.640 3.960 0.001 0.000 0.219 61 G HA3 -0.320 3.640 3.960 0.001 0.000 0.219 61 G C 1.794 176.795 174.900 0.169 0.000 1.177 61 G CA 1.141 46.404 45.100 0.271 0.000 0.773 61 G HN 0.294 nan 8.290 nan 0.000 0.573 62 S N -0.023 115.744 115.700 0.111 0.000 2.359 62 S HA -0.162 4.309 4.470 0.001 0.000 0.223 62 S C 2.593 177.251 174.600 0.095 0.000 1.039 62 S CA 1.994 60.245 58.200 0.084 0.000 1.042 62 S CB -0.577 62.661 63.200 0.062 0.000 0.915 62 S HN 0.520 nan 8.310 nan 0.000 0.439 63 T N 1.442 116.069 114.554 0.122 0.000 2.746 63 T HA -0.098 4.252 4.350 0.001 0.000 0.267 63 T C 2.019 176.788 174.700 0.115 0.000 1.039 63 T CA 1.754 63.921 62.100 0.112 0.000 1.142 63 T CB -0.741 68.201 68.868 0.123 0.000 0.866 63 T HN 0.440 nan 8.240 nan 0.000 0.444 64 T N 1.827 116.481 114.554 0.166 0.000 2.674 64 T HA -0.157 4.193 4.350 0.001 0.000 0.265 64 T C 2.053 176.801 174.700 0.079 0.000 1.039 64 T CA 1.444 63.625 62.100 0.135 0.000 1.150 64 T CB -0.348 68.620 68.868 0.168 0.000 0.864 64 T HN 0.450 nan 8.240 nan 0.000 0.427 65 Q N 0.707 120.553 119.800 0.076 0.000 2.061 65 Q HA -0.172 4.168 4.340 0.001 0.000 0.204 65 Q C 2.531 178.563 176.000 0.054 0.000 0.984 65 Q CA 1.484 57.319 55.803 0.053 0.000 0.846 65 Q CB -0.081 28.684 28.738 0.044 0.000 0.902 65 Q HN 0.381 nan 8.270 nan 0.000 0.421 66 R N -0.278 120.256 120.500 0.056 0.000 2.066 66 R HA -0.124 4.216 4.340 0.001 0.000 0.232 66 R C 1.918 178.255 176.300 0.063 0.000 1.131 66 R CA 1.627 57.758 56.100 0.052 0.000 0.955 66 R CB -0.066 30.262 30.300 0.047 0.000 0.851 66 R HN 0.338 nan 8.270 nan 0.000 0.432 67 N N 0.630 119.368 118.700 0.063 0.000 2.120 67 N HA -0.149 4.592 4.740 0.001 0.000 0.188 67 N C 1.562 177.111 175.510 0.065 0.000 1.024 67 N CA 1.599 54.685 53.050 0.062 0.000 0.852 67 N CB -0.448 38.071 38.487 0.053 0.000 1.003 67 N HN 0.301 nan 8.380 nan 0.000 0.424 68 A N 1.154 124.011 122.820 0.062 0.000 1.858 68 A HA -0.179 4.142 4.320 0.001 0.000 0.216 68 A C 2.165 179.802 177.584 0.089 0.000 1.190 68 A CA 1.387 53.460 52.037 0.060 0.000 0.617 68 A CB -0.679 18.349 19.000 0.047 0.000 0.827 68 A HN 0.325 nan 8.150 nan 0.000 0.443 69 Q N -0.660 119.206 119.800 0.110 0.000 2.050 69 Q HA -0.135 4.206 4.340 0.001 0.000 0.202 69 Q C 2.120 178.258 176.000 0.230 0.000 0.980 69 Q CA 1.423 57.336 55.803 0.183 0.000 0.840 69 Q CB -0.310 28.502 28.738 0.124 0.000 0.898 69 Q HN 0.625 nan 8.270 nan 0.000 0.424 70 I N 0.702 121.364 120.570 0.154 0.000 2.208 70 I HA -0.267 3.904 4.170 0.001 0.000 0.245 70 I C 2.387 178.593 176.117 0.148 0.000 1.097 70 I CA 1.287 62.681 61.300 0.158 0.000 1.363 70 I CB -1.177 36.895 38.000 0.121 0.000 1.051 70 I HN 0.164 nan 8.210 nan 0.000 0.413 71 A N 0.623 123.506 122.820 0.104 0.000 1.902 71 A HA -0.212 4.109 4.320 0.001 0.000 0.217 71 A C 2.289 179.902 177.584 0.048 0.000 1.181 71 A CA 1.494 53.574 52.037 0.070 0.000 0.623 71 A CB -0.404 18.624 19.000 0.047 0.000 0.818 71 A HN 0.265 nan 8.150 nan 0.000 0.443 72 M N -0.576 119.047 119.600 0.038 0.000 2.132 72 M HA -0.062 4.419 4.480 0.001 0.000 0.263 72 M C 2.341 178.534 176.300 -0.178 0.000 1.065 72 M CA 1.364 56.619 55.300 -0.074 0.000 1.122 72 M CB -1.959 30.583 32.600 -0.095 0.000 1.365 72 M HN 0.467 nan 8.290 nan 0.000 0.411 73 G N 0.265 109.056 108.800 -0.016 0.000 2.440 73 G HA2 -0.237 3.723 3.960 0.001 0.000 0.218 73 G HA3 -0.237 3.723 3.960 0.001 0.000 0.218 73 G C 1.855 176.834 174.900 0.132 0.000 1.154 73 G CA 0.707 45.856 45.100 0.081 0.000 0.767 73 G HN 0.406 nan 8.290 nan 0.000 0.552 74 R N 0.240 120.838 120.500 0.165 0.000 2.081 74 R HA 0.017 4.357 4.340 0.001 0.000 0.235 74 R C 2.648 179.048 176.300 0.166 0.000 1.131 74 R CA 1.407 57.629 56.100 0.203 0.000 0.960 74 R CB -0.219 30.158 30.300 0.128 0.000 0.856 74 R HN 0.278 nan 8.270 nan 0.000 0.436 75 K N 0.610 121.049 120.400 0.065 0.000 2.097 75 K HA -0.112 4.208 4.320 0.001 0.000 0.205 75 K C 1.968 178.570 176.600 0.003 0.000 1.050 75 K CA 1.220 57.521 56.287 0.024 0.000 0.938 75 K CB 0.050 32.539 32.500 -0.019 0.000 0.718 75 K HN 0.108 nan 8.250 nan 0.000 0.442 76 K N 0.135 120.508 120.400 -0.044 0.000 2.057 76 K HA -0.149 4.171 4.320 0.001 0.000 0.207 76 K C 1.967 178.580 176.600 0.021 0.000 1.049 76 K CA 1.370 57.612 56.287 -0.076 0.000 0.931 76 K CB -0.243 32.126 32.500 -0.219 0.000 0.714 76 K HN 0.076 nan 8.250 nan 0.000 0.440 77 F N 2.990 122.929 119.950 -0.018 0.000 2.091 77 F HA -0.255 4.272 4.527 0.001 0.000 0.299 77 F C 1.678 177.477 175.800 -0.003 0.000 1.103 77 F CA 1.560 59.570 58.000 0.017 0.000 1.228 77 F CB -0.188 38.880 39.000 0.114 0.000 0.984 77 F HN 0.037 nan 8.300 nan 0.000 0.477 78 N N 0.166 118.941 118.700 0.125 0.000 2.289 78 N HA -0.159 4.582 4.740 0.001 0.000 0.184 78 N C 1.774 177.228 175.510 -0.094 0.000 1.016 78 N CA 1.630 54.686 53.050 0.009 0.000 0.872 78 N CB -0.359 38.174 38.487 0.076 0.000 0.973 78 N HN 0.433 nan 8.380 nan 0.000 0.433 79 M N -0.868 118.681 119.600 -0.085 0.000 2.248 79 M HA 0.012 4.492 4.480 0.001 0.000 0.265 79 M C -0.138 176.092 176.300 -0.116 0.000 1.079 79 M CA 0.869 56.117 55.300 -0.086 0.000 1.150 79 M CB 0.361 32.921 32.600 -0.066 0.000 1.366 79 M HN -0.118 nan 8.290 nan 0.000 0.433 80 D N -0.646 119.659 120.400 -0.158 0.000 2.354 80 D HA 0.151 4.792 4.640 0.001 0.000 0.230 80 D C -2.354 173.795 176.300 -0.251 0.000 1.361 80 D CA -1.315 52.589 54.000 -0.160 0.000 0.992 80 D CB 1.567 42.319 40.800 -0.081 0.000 1.409 80 D HN -0.153 nan 8.370 nan 0.000 0.573 81 P HA -0.183 nan 4.420 nan 0.000 0.216 81 P C 1.361 178.547 177.300 -0.191 0.000 1.150 81 P CA 0.953 63.595 63.100 -0.763 0.000 0.843 81 P CB 0.686 31.987 31.700 -0.665 0.000 0.787 82 K N 0.406 120.817 120.400 0.018 0.000 2.057 82 K HA -0.128 4.192 4.320 0.001 0.000 0.207 82 K C 2.189 178.831 176.600 0.070 0.000 1.049 82 K CA 1.443 57.808 56.287 0.131 0.000 0.931 82 K CB -0.098 32.475 32.500 0.122 0.000 0.714 82 K HN 0.009 nan 8.250 nan 0.000 0.440 83 K N -0.628 119.790 120.400 0.029 0.000 2.097 83 K HA -0.067 4.253 4.320 0.001 0.000 0.205 83 K C 2.139 178.791 176.600 0.086 0.000 1.050 83 K CA 1.172 57.484 56.287 0.042 0.000 0.938 83 K CB -0.143 32.363 32.500 0.010 0.000 0.718 83 K HN 0.276 nan 8.250 nan 0.000 0.442 84 G N 1.980 110.833 108.800 0.089 0.000 2.421 84 G HA2 -0.214 3.746 3.960 0.001 0.000 0.216 84 G HA3 -0.214 3.746 3.960 0.001 0.000 0.216 84 G C 1.442 176.456 174.900 0.191 0.000 1.171 84 G CA 0.510 45.720 45.100 0.183 0.000 0.775 84 G HN 0.034 nan 8.290 nan 0.000 0.543 85 I N 0.892 121.555 120.570 0.155 0.000 2.163 85 I HA -0.181 3.989 4.170 0.001 0.000 0.243 85 I C 2.722 178.843 176.117 0.008 0.000 1.085 85 I CA 1.341 62.655 61.300 0.023 0.000 1.347 85 I CB -1.231 36.806 38.000 0.061 0.000 1.044 85 I HN 0.206 nan 8.210 nan 0.000 0.408 86 Q N 0.771 120.597 119.800 0.044 0.000 2.061 86 Q HA -0.250 4.090 4.340 0.001 0.000 0.204 86 Q C 2.245 178.269 176.000 0.040 0.000 0.984 86 Q CA 1.843 57.658 55.803 0.019 0.000 0.846 86 Q CB -0.845 27.909 28.738 0.027 0.000 0.902 86 Q HN 0.447 nan 8.270 nan 0.000 0.421 87 F N -0.107 119.819 119.950 -0.039 0.000 2.095 87 F HA -0.210 4.317 4.527 0.001 0.000 0.298 87 F C 1.630 177.396 175.800 -0.056 0.000 1.104 87 F CA 1.554 59.533 58.000 -0.036 0.000 1.232 87 F CB -0.247 38.743 39.000 -0.016 0.000 0.987 87 F HN 0.131 nan 8.300 nan 0.000 0.475 88 L N -0.012 121.226 121.223 0.025 0.000 2.046 88 L HA -0.230 4.110 4.340 0.001 0.000 0.208 88 L C 2.467 179.218 176.870 -0.199 0.000 1.077 88 L CA 1.462 56.220 54.840 -0.136 0.000 0.747 88 L CB -0.661 41.288 42.059 -0.183 0.000 0.896 88 L HN 0.215 nan 8.230 nan 0.000 0.432 89 I N -0.430 120.050 120.570 -0.149 0.000 2.163 89 I HA -0.272 3.899 4.170 0.001 0.000 0.240 89 I C 2.436 178.469 176.117 -0.140 0.000 1.081 89 I CA 1.311 62.537 61.300 -0.123 0.000 1.353 89 I CB -0.321 37.626 38.000 -0.089 0.000 1.054 89 I HN 0.233 nan 8.210 nan 0.000 0.407 90 E N 0.763 120.869 120.200 -0.157 0.000 2.171 90 E HA -0.211 4.139 4.350 0.001 0.000 0.197 90 E C 1.330 177.804 176.600 -0.210 0.000 0.997 90 E CA 1.074 57.377 56.400 -0.162 0.000 0.810 90 E CB -0.080 29.530 29.700 -0.150 0.000 0.738 90 E HN 0.485 nan 8.360 nan 0.000 0.467 91 N N 0.503 119.011 118.700 -0.320 0.000 2.268 91 N HA -0.042 4.698 4.740 0.001 0.000 0.204 91 N C -0.681 174.707 175.510 -0.204 0.000 1.124 91 N CA 0.204 53.062 53.050 -0.320 0.000 0.838 91 N CB 0.643 38.794 38.487 -0.561 0.000 0.994 91 N HN 0.067 nan 8.380 nan 0.000 0.489 92 D N 0.422 120.727 120.400 -0.159 0.000 2.945 92 D HA -0.171 4.469 4.640 0.001 0.000 0.225 92 D C 0.845 177.091 176.300 -0.089 0.000 1.158 92 D CA 0.479 54.418 54.000 -0.102 0.000 0.805 92 D CB -1.182 39.574 40.800 -0.074 0.000 1.098 92 D HN 0.388 nan 8.370 nan 0.000 0.426 93 L N -1.036 120.118 121.223 -0.115 0.000 2.529 93 L HA 0.186 4.526 4.340 0.001 0.000 0.223 93 L C 0.697 177.521 176.870 -0.077 0.000 1.113 93 L CA 0.268 55.060 54.840 -0.079 0.000 0.861 93 L CB 0.298 42.312 42.059 -0.076 0.000 1.012 93 L HN 0.046 nan 8.230 nan 0.000 0.461 94 L N -0.530 120.631 121.223 -0.104 0.000 2.513 94 L HA 0.411 4.751 4.340 0.001 0.000 0.261 94 L C -0.916 175.915 176.870 -0.064 0.000 0.945 94 L CA -0.407 54.371 54.840 -0.104 0.000 0.848 94 L CB 1.618 43.535 42.059 -0.236 0.000 1.334 94 L HN -0.168 nan 8.230 nan 0.000 0.407 95 Q N 1.185 120.974 119.800 -0.019 0.000 2.382 95 Q HA 0.343 4.683 4.340 0.001 0.000 0.229 95 Q C 0.869 176.892 176.000 0.038 0.000 1.006 95 Q CA 0.514 56.321 55.803 0.006 0.000 0.916 95 Q CB 1.289 30.040 28.738 0.022 0.000 1.235 95 Q HN 0.794 nan 8.270 nan 0.000 0.512 96 S N -1.442 114.290 115.700 0.054 0.000 2.524 96 S HA 0.014 4.485 4.470 0.001 0.000 0.216 96 S C 0.903 175.635 174.600 0.219 0.000 0.987 96 S CA 0.108 58.360 58.200 0.087 0.000 0.909 96 S CB 0.018 63.238 63.200 0.033 0.000 0.781 96 S HN 0.546 nan 8.310 nan 0.000 0.521 97 S N 2.147 117.962 115.700 0.192 0.000 2.593 97 S HA 0.349 4.819 4.470 0.001 0.000 0.269 97 S C -1.855 172.878 174.600 0.222 0.000 1.334 97 S CA -0.969 57.360 58.200 0.216 0.000 1.015 97 S CB 0.569 63.835 63.200 0.110 0.000 0.912 97 S HN 0.015 nan 8.310 nan 0.000 0.541 98 P HA -0.063 nan 4.420 nan 0.000 0.216 98 P C 1.020 178.293 177.300 -0.044 0.000 1.150 98 P CA 1.236 64.184 63.100 -0.252 0.000 0.837 98 P CB -0.017 31.475 31.700 -0.346 0.000 0.786 99 E N -0.580 119.625 120.200 0.009 0.000 2.110 99 E HA -0.163 4.188 4.350 0.001 0.000 0.193 99 E C 1.732 178.375 176.600 0.072 0.000 0.988 99 E CA 1.173 57.593 56.400 0.033 0.000 0.804 99 E CB -0.738 28.974 29.700 0.019 0.000 0.745 99 E HN 0.317 nan 8.360 nan 0.000 0.458 100 D N -0.265 120.189 120.400 0.091 0.000 2.103 100 D HA -0.093 4.547 4.640 0.001 0.000 0.199 100 D C 2.033 178.428 176.300 0.158 0.000 0.978 100 D CA 0.879 54.943 54.000 0.107 0.000 0.829 100 D CB -0.164 40.690 40.800 0.091 0.000 0.981 100 D HN 0.050 nan 8.370 nan 0.000 0.464 101 V N 1.894 121.921 119.914 0.189 0.000 2.343 101 V HA -0.235 3.885 4.120 0.001 0.000 0.247 101 V C 2.627 178.905 176.094 0.307 0.000 1.051 101 V CA 1.803 64.256 62.300 0.255 0.000 1.036 101 V CB -0.833 31.193 31.823 0.338 0.000 0.654 101 V HN 0.162 nan 8.190 nan 0.000 0.451 102 A N -0.821 122.148 122.820 0.248 0.000 1.933 102 A HA -0.266 4.055 4.320 0.001 0.000 0.218 102 A C 2.201 179.973 177.584 0.313 0.000 1.175 102 A CA 1.782 54.010 52.037 0.319 0.000 0.628 102 A CB -0.442 18.708 19.000 0.251 0.000 0.814 102 A HN 0.623 nan 8.150 nan 0.000 0.444 103 Q N -1.845 118.080 119.800 0.208 0.000 2.119 103 Q HA -0.164 4.176 4.340 0.001 0.000 0.201 103 Q C 1.944 178.080 176.000 0.226 0.000 0.972 103 Q CA 1.518 57.424 55.803 0.172 0.000 0.847 103 Q CB -0.315 28.487 28.738 0.106 0.000 0.903 103 Q HN 0.784 nan 8.270 nan 0.000 0.433 104 F N 1.458 121.456 119.950 0.080 0.000 2.134 104 F HA -0.178 4.349 4.527 0.001 0.000 0.299 104 F C 1.806 177.604 175.800 -0.004 0.000 1.097 104 F CA 1.216 59.224 58.000 0.012 0.000 1.264 104 F CB -0.165 38.813 39.000 -0.037 0.000 1.001 104 F HN -0.070 nan 8.300 nan 0.000 0.479 105 L N -1.173 120.051 121.223 0.001 0.000 2.072 105 L HA -0.201 4.140 4.340 0.001 0.000 0.205 105 L C 2.378 179.368 176.870 0.199 0.000 1.079 105 L CA 1.484 56.293 54.840 -0.051 0.000 0.752 105 L CB -1.140 41.008 42.059 0.148 0.000 0.906 105 L HN 0.220 nan 8.230 nan 0.000 0.436 106 Y N 1.322 121.765 120.300 0.238 0.000 2.097 106 Y HA -0.344 4.206 4.550 0.001 0.000 0.282 106 Y C 2.796 178.674 175.900 -0.036 0.000 1.152 106 Y CA 2.106 60.240 58.100 0.057 0.000 1.136 106 Y CB -0.101 38.253 38.460 -0.177 0.000 0.975 106 Y HN 0.003 nan 8.280 nan 0.000 0.498 107 K N -0.241 120.177 120.400 0.029 0.000 2.032 107 K HA -0.103 4.217 4.320 0.001 0.000 0.209 107 K C 1.516 178.003 176.600 -0.188 0.000 1.048 107 K CA 1.660 57.898 56.287 -0.082 0.000 0.927 107 K CB -0.769 31.719 32.500 -0.021 0.000 0.712 107 K HN 0.547 nan 8.250 nan 0.000 0.441 108 G N 1.602 110.226 108.800 -0.293 0.000 2.203 108 G HA2 -0.356 3.604 3.960 0.001 0.000 0.263 108 G HA3 -0.356 3.604 3.960 0.001 0.000 0.263 108 G C -0.286 174.443 174.900 -0.286 0.000 1.012 108 G CA 0.725 45.613 45.100 -0.353 0.000 0.749 108 G HN 0.632 nan 8.290 nan 0.000 0.512 109 E N -0.027 120.025 120.200 -0.246 0.000 2.415 109 E HA 0.395 4.745 4.350 0.001 0.000 0.260 109 E C 1.566 178.082 176.600 -0.139 0.000 1.016 109 E CA 0.643 56.956 56.400 -0.144 0.000 0.924 109 E CB -0.349 29.301 29.700 -0.083 0.000 0.961 109 E HN 1.452 nan 8.360 nan 0.000 0.459 110 G N 4.248 112.992 108.800 -0.094 0.000 2.168 110 G HA2 -0.275 3.685 3.960 0.001 0.000 0.257 110 G HA3 -0.275 3.685 3.960 0.001 0.000 0.257 110 G C 0.045 174.907 174.900 -0.063 0.000 0.997 110 G CA 0.433 45.497 45.100 -0.060 0.000 0.708 110 G HN 0.466 nan 8.290 nan 0.000 0.520 111 L N 0.222 121.374 121.223 -0.120 0.000 2.309 111 L HA 0.390 4.731 4.340 0.001 0.000 0.282 111 L C 0.513 177.368 176.870 -0.025 0.000 1.036 111 L CA -1.138 53.653 54.840 -0.082 0.000 0.806 111 L CB 1.376 43.259 42.059 -0.292 0.000 1.220 111 L HN 0.142 nan 8.230 nan 0.000 0.429 112 N N 2.617 121.357 118.700 0.066 0.000 2.431 112 N HA 0.006 4.746 4.740 0.001 0.000 0.265 112 N C 0.543 176.069 175.510 0.027 0.000 1.184 112 N CA 0.287 53.350 53.050 0.022 0.000 0.943 112 N CB 1.068 39.572 38.487 0.027 0.000 1.080 112 N HN 0.576 nan 8.380 nan 0.000 0.477 113 K N 1.820 122.187 120.400 -0.056 0.000 2.288 113 K HA -0.037 4.283 4.320 0.001 0.000 0.201 113 K C 1.372 177.958 176.600 -0.023 0.000 1.048 113 K CA 1.007 57.256 56.287 -0.064 0.000 0.956 113 K CB 0.263 32.647 32.500 -0.192 0.000 0.746 113 K HN 0.532 nan 8.250 nan 0.000 0.461 114 T N 0.810 115.338 114.554 -0.042 0.000 2.777 114 T HA -0.099 4.252 4.350 0.001 0.000 0.266 114 T C 1.935 176.637 174.700 0.003 0.000 1.040 114 T CA 1.092 63.174 62.100 -0.030 0.000 1.141 114 T CB -0.071 68.766 68.868 -0.053 0.000 0.868 114 T HN -0.055 nan 8.240 nan 0.000 0.444 115 V N 1.497 121.414 119.914 0.005 0.000 2.407 115 V HA -0.121 3.999 4.120 0.001 0.000 0.248 115 V C 2.371 178.503 176.094 0.065 0.000 1.055 115 V CA 1.297 63.584 62.300 -0.022 0.000 1.049 115 V CB -0.669 31.089 31.823 -0.108 0.000 0.662 115 V HN 0.491 nan 8.190 nan 0.000 0.455 116 I N 0.895 121.573 120.570 0.179 0.000 2.163 116 I HA -0.220 3.950 4.170 0.001 0.000 0.243 116 I C 2.648 178.802 176.117 0.062 0.000 1.085 116 I CA 1.912 63.328 61.300 0.194 0.000 1.347 116 I CB -1.064 36.994 38.000 0.097 0.000 1.044 116 I HN 0.418 nan 8.210 nan 0.000 0.408 117 G N 0.512 109.354 108.800 0.069 0.000 2.446 117 G HA2 -0.263 3.698 3.960 0.001 0.000 0.217 117 G HA3 -0.263 3.698 3.960 0.001 0.000 0.217 117 G C 1.268 176.169 174.900 0.001 0.000 1.168 117 G CA 1.043 46.173 45.100 0.050 0.000 0.771 117 G HN 0.300 nan 8.290 nan 0.000 0.551 118 D N -0.483 119.932 120.400 0.024 0.000 2.116 118 D HA -0.159 4.482 4.640 0.001 0.000 0.193 118 D C 1.956 178.272 176.300 0.026 0.000 0.998 118 D CA 1.153 55.158 54.000 0.009 0.000 0.836 118 D CB -0.365 40.432 40.800 -0.006 0.000 0.951 118 D HN 0.432 nan 8.370 nan 0.000 0.449 119 Y N 1.096 121.359 120.300 -0.061 0.000 2.184 119 Y HA -0.066 4.485 4.550 0.001 0.000 0.290 119 Y C 2.262 178.138 175.900 -0.041 0.000 1.129 119 Y CA 1.146 59.229 58.100 -0.028 0.000 1.144 119 Y CB -0.318 38.167 38.460 0.041 0.000 0.995 119 Y HN -0.113 nan 8.280 nan 0.000 0.513 120 L N -0.562 120.642 121.223 -0.031 0.000 2.201 120 L HA -0.094 4.246 4.340 0.001 0.000 0.212 120 L C 2.365 179.120 176.870 -0.192 0.000 1.105 120 L CA 1.098 55.823 54.840 -0.193 0.000 0.775 120 L CB -0.782 41.053 42.059 -0.373 0.000 0.913 120 L HN 0.400 nan 8.230 nan 0.000 0.440 121 G N -1.083 107.630 108.800 -0.144 0.000 2.985 121 G HA2 -0.024 3.936 3.960 0.001 0.000 0.209 121 G HA3 -0.024 3.936 3.960 0.001 0.000 0.209 121 G C 0.557 175.410 174.900 -0.078 0.000 1.165 121 G CA -0.224 44.822 45.100 -0.089 0.000 0.776 121 G HN 0.153 nan 8.290 nan 0.000 0.541 122 E N 0.326 120.451 120.200 -0.125 0.000 2.383 122 E HA 0.080 4.431 4.350 0.001 0.000 0.264 122 E C 1.198 177.748 176.600 -0.083 0.000 1.050 122 E CA -0.282 56.054 56.400 -0.108 0.000 0.896 122 E CB 0.852 30.457 29.700 -0.157 0.000 0.982 122 E HN 0.498 nan 8.360 nan 0.000 0.424 123 R N 0.593 121.064 120.500 -0.048 0.000 2.299 123 R HA 0.025 4.366 4.340 0.001 0.000 0.197 123 R C -0.464 175.822 176.300 -0.023 0.000 0.971 123 R CA -0.025 56.058 56.100 -0.028 0.000 1.030 123 R CB -0.063 30.230 30.300 -0.011 0.000 0.932 123 R HN 0.226 nan 8.270 nan 0.000 0.477 124 D N 1.923 122.305 120.400 -0.030 0.000 2.449 124 D HA -0.032 4.609 4.640 0.001 0.000 0.236 124 D C 0.456 176.765 176.300 0.014 0.000 1.149 124 D CA 0.153 54.151 54.000 -0.003 0.000 0.878 124 D CB 0.613 41.414 40.800 0.003 0.000 1.198 124 D HN 0.003 nan 8.370 nan 0.000 0.446 125 D N 0.696 121.124 120.400 0.046 0.000 2.104 125 D HA -0.197 4.444 4.640 0.001 0.000 0.194 125 D C 1.722 178.070 176.300 0.079 0.000 0.994 125 D CA 0.953 54.986 54.000 0.056 0.000 0.830 125 D CB -0.201 40.640 40.800 0.068 0.000 0.959 125 D HN 0.380 nan 8.370 nan 0.000 0.452 126 F N 2.222 122.162 119.950 -0.016 0.000 2.102 126 F HA -0.142 4.386 4.527 0.001 0.000 0.298 126 F C 2.039 177.826 175.800 -0.023 0.000 1.105 126 F CA 1.293 59.294 58.000 0.002 0.000 1.239 126 F CB -0.245 38.770 39.000 0.024 0.000 0.991 126 F HN -0.095 nan 8.300 nan 0.000 0.474 127 N N 0.753 119.442 118.700 -0.019 0.000 2.104 127 N HA -0.222 4.518 4.740 0.001 0.000 0.190 127 N C 2.081 177.482 175.510 -0.181 0.000 1.024 127 N CA 1.901 54.815 53.050 -0.225 0.000 0.853 127 N CB -0.355 37.935 38.487 -0.329 0.000 1.008 127 N HN 0.357 nan 8.380 nan 0.000 0.424 128 I N 1.789 122.293 120.570 -0.110 0.000 2.163 128 I HA -0.274 3.897 4.170 0.001 0.000 0.243 128 I C 2.237 178.309 176.117 -0.074 0.000 1.085 128 I CA 1.372 62.631 61.300 -0.068 0.000 1.347 128 I CB -0.150 37.831 38.000 -0.032 0.000 1.044 128 I HN 0.099 nan 8.210 nan 0.000 0.408 129 K N 0.201 120.528 120.400 -0.121 0.000 2.097 129 K HA -0.100 4.220 4.320 0.001 0.000 0.205 129 K C 2.060 178.567 176.600 -0.156 0.000 1.050 129 K CA 1.108 57.315 56.287 -0.135 0.000 0.938 129 K CB -0.181 32.216 32.500 -0.172 0.000 0.718 129 K HN 0.167 nan 8.250 nan 0.000 0.442 130 V N 1.893 121.657 119.914 -0.251 0.000 2.295 130 V HA -0.249 3.871 4.120 0.001 0.000 0.246 130 V C 2.225 178.345 176.094 0.044 0.000 1.049 130 V CA 1.500 63.726 62.300 -0.123 0.000 1.024 130 V CB -0.458 31.317 31.823 -0.080 0.000 0.648 130 V HN 0.257 nan 8.190 nan 0.000 0.447 131 L N 0.246 121.474 121.223 0.008 0.000 2.042 131 L HA -0.210 4.131 4.340 0.001 0.000 0.210 131 L C 2.451 179.427 176.870 0.177 0.000 1.076 131 L CA 2.377 57.267 54.840 0.084 0.000 0.749 131 L CB -0.879 41.185 42.059 0.010 0.000 0.893 131 L HN 0.393 nan 8.230 nan 0.000 0.432 132 Q N -0.135 119.720 119.800 0.091 0.000 2.050 132 Q HA -0.132 4.208 4.340 0.001 0.000 0.202 132 Q C 2.174 178.229 176.000 0.092 0.000 0.980 132 Q CA 2.275 58.129 55.803 0.084 0.000 0.840 132 Q CB -0.583 28.175 28.738 0.033 0.000 0.898 132 Q HN 0.600 nan 8.270 nan 0.000 0.424 133 A N -0.455 122.411 122.820 0.077 0.000 1.933 133 A HA -0.153 4.168 4.320 0.001 0.000 0.218 133 A C 2.032 179.690 177.584 0.125 0.000 1.175 133 A CA 1.393 53.468 52.037 0.065 0.000 0.628 133 A CB -1.024 18.000 19.000 0.040 0.000 0.814 133 A HN 0.560 nan 8.150 nan 0.000 0.444 134 F N 1.124 121.121 119.950 0.079 0.000 2.102 134 F HA -0.212 4.315 4.527 0.001 0.000 0.298 134 F C 2.399 178.387 175.800 0.313 0.000 1.105 134 F CA 2.339 60.449 58.000 0.183 0.000 1.239 134 F CB -0.274 38.853 39.000 0.212 0.000 0.991 134 F HN 0.137 nan 8.300 nan 0.000 0.474 135 V N -1.761 118.397 119.914 0.406 0.000 2.515 135 V HA -0.214 3.906 4.120 0.001 0.000 0.250 135 V C 1.806 177.924 176.094 0.041 0.000 1.058 135 V CA 2.102 64.574 62.300 0.286 0.000 1.064 135 V CB -1.094 30.853 31.823 0.207 0.000 0.675 135 V HN 0.443 nan 8.190 nan 0.000 0.461 136 E N 0.475 120.669 120.200 -0.010 0.000 2.338 136 E HA -0.019 4.331 4.350 0.001 0.000 0.197 136 E C 2.007 178.474 176.600 -0.222 0.000 1.007 136 E CA 1.143 57.478 56.400 -0.109 0.000 0.849 136 E CB -0.191 29.468 29.700 -0.068 0.000 0.774 136 E HN 0.621 nan 8.360 nan 0.000 0.506 137 L N 0.098 121.129 121.223 -0.321 0.000 2.492 137 L HA 0.005 4.346 4.340 0.001 0.000 0.223 137 L C 0.244 176.652 176.870 -0.770 0.000 1.132 137 L CA 0.167 54.613 54.840 -0.656 0.000 0.850 137 L CB -0.088 41.347 42.059 -1.039 0.000 0.966 137 L HN 0.051 nan 8.230 nan 0.000 0.454 138 H N 0.389 119.162 119.070 -0.495 0.000 2.620 138 H HA 0.198 4.755 4.556 0.001 0.000 0.313 138 H C -0.283 174.629 175.328 -0.692 0.000 1.075 138 H CA -0.262 55.498 56.048 -0.480 0.000 1.397 138 H CB 0.532 29.967 29.762 -0.545 0.000 1.446 138 H HN 0.031 nan 8.280 nan 0.000 0.493 139 E N 3.627 123.656 120.200 -0.284 0.000 1.993 139 E HA 0.075 4.425 4.350 0.001 0.000 0.271 139 E C -0.217 176.399 176.600 0.027 0.000 1.008 139 E CA -0.234 56.064 56.400 -0.170 0.000 0.814 139 E CB 0.408 30.072 29.700 -0.061 0.000 1.098 139 E HN 0.584 nan 8.360 nan 0.000 0.407 140 F N 0.947 120.945 119.950 0.081 0.000 2.765 140 F HA 0.206 4.734 4.527 0.001 0.000 0.302 140 F C 1.262 177.068 175.800 0.011 0.000 1.111 140 F CA -0.829 57.229 58.000 0.096 0.000 1.359 140 F CB -0.237 38.813 39.000 0.083 0.000 1.097 140 F HN 0.310 nan 8.300 nan 0.000 0.577 141 A N 0.194 123.092 122.820 0.130 0.000 2.492 141 A HA 0.276 4.596 4.320 0.001 0.000 0.254 141 A C 0.436 178.060 177.584 0.066 0.000 1.091 141 A CA 0.023 52.086 52.037 0.043 0.000 0.768 141 A CB -0.522 18.483 19.000 0.008 0.000 1.028 141 A HN 0.449 nan 8.150 nan 0.000 0.498 142 D N -0.587 119.837 120.400 0.040 0.000 2.775 142 D HA -0.130 4.511 4.640 0.001 0.000 0.235 142 D C -0.710 175.653 176.300 0.106 0.000 1.120 142 D CA 1.345 55.379 54.000 0.056 0.000 0.708 142 D CB -1.548 39.278 40.800 0.042 0.000 1.084 142 D HN 0.534 nan 8.370 nan 0.000 0.434 143 L N 0.212 121.530 121.223 0.159 0.000 2.408 143 L HA 0.452 4.792 4.340 0.001 0.000 0.268 143 L C 0.705 177.759 176.870 0.307 0.000 0.986 143 L CA -1.324 53.651 54.840 0.226 0.000 0.820 143 L CB 1.696 43.934 42.059 0.298 0.000 1.303 143 L HN 0.028 nan 8.230 nan 0.000 0.411 144 N N 1.226 120.073 118.700 0.246 0.000 2.354 144 N HA 0.075 4.816 4.740 0.001 0.000 0.246 144 N C 0.667 176.304 175.510 0.211 0.000 1.285 144 N CA -0.608 52.596 53.050 0.257 0.000 0.925 144 N CB 0.695 39.277 38.487 0.158 0.000 1.174 144 N HN 0.570 nan 8.380 nan 0.000 0.478 145 L N 0.545 121.801 121.223 0.054 0.000 2.131 145 L HA -0.057 4.283 4.340 0.001 0.000 0.210 145 L C 1.560 178.417 176.870 -0.021 0.000 1.092 145 L CA 1.315 56.005 54.840 -0.250 0.000 0.759 145 L CB -0.353 41.611 42.059 -0.159 0.000 0.903 145 L HN 0.623 nan 8.230 nan 0.000 0.435 146 V N -0.895 119.064 119.914 0.075 0.000 2.323 146 V HA -0.257 3.864 4.120 0.001 0.000 0.244 146 V C 2.476 178.668 176.094 0.163 0.000 1.041 146 V CA 1.712 64.085 62.300 0.123 0.000 1.025 146 V CB -0.587 31.254 31.823 0.029 0.000 0.656 146 V HN 0.492 nan 8.190 nan 0.000 0.451 147 Q N -0.015 119.868 119.800 0.138 0.000 2.112 147 Q HA -0.237 4.104 4.340 0.001 0.000 0.206 147 Q C 2.404 178.537 176.000 0.222 0.000 0.987 147 Q CA 2.012 57.915 55.803 0.166 0.000 0.858 147 Q CB -0.423 28.412 28.738 0.162 0.000 0.905 147 Q HN 0.683 nan 8.270 nan 0.000 0.420 148 A N 0.695 123.637 122.820 0.203 0.000 1.873 148 A HA -0.151 4.169 4.320 0.001 0.000 0.215 148 A C 2.062 179.733 177.584 0.146 0.000 1.186 148 A CA 1.007 53.125 52.037 0.136 0.000 0.616 148 A CB -0.709 18.179 19.000 -0.187 0.000 0.823 148 A HN 0.303 nan 8.150 nan 0.000 0.442 149 L N -0.874 120.372 121.223 0.039 0.000 2.042 149 L HA -0.233 4.108 4.340 0.001 0.000 0.210 149 L C 2.910 179.756 176.870 -0.040 0.000 1.076 149 L CA 1.443 56.145 54.840 -0.231 0.000 0.749 149 L CB -0.424 41.475 42.059 -0.266 0.000 0.893 149 L HN 0.394 nan 8.230 nan 0.000 0.432 150 R N -0.538 120.095 120.500 0.221 0.000 2.083 150 R HA -0.223 4.118 4.340 0.001 0.000 0.237 150 R C 2.291 178.734 176.300 0.238 0.000 1.137 150 R CA 1.710 57.966 56.100 0.260 0.000 0.951 150 R CB -0.373 30.078 30.300 0.250 0.000 0.851 150 R HN 0.528 nan 8.270 nan 0.000 0.434 151 Q N -0.469 119.528 119.800 0.329 0.000 2.016 151 Q HA -0.170 4.171 4.340 0.001 0.000 0.200 151 Q C 1.984 178.326 176.000 0.571 0.000 0.978 151 Q CA 1.417 57.500 55.803 0.467 0.000 0.833 151 Q CB -0.242 28.859 28.738 0.605 0.000 0.895 151 Q HN 0.217 nan 8.270 nan 0.000 0.427 152 F N 1.339 121.495 119.950 0.345 0.000 2.095 152 F HA -0.174 4.354 4.527 0.001 0.000 0.298 152 F C 1.714 177.581 175.800 0.111 0.000 1.104 152 F CA 1.303 59.413 58.000 0.183 0.000 1.232 152 F CB -0.112 38.945 39.000 0.096 0.000 0.987 152 F HN -0.022 nan 8.300 nan 0.000 0.475 153 L N -1.131 120.013 121.223 -0.132 0.000 2.610 153 L HA -0.163 4.177 4.340 0.001 0.000 0.232 153 L C 2.105 178.825 176.870 -0.251 0.000 1.149 153 L CA 0.190 54.746 54.840 -0.474 0.000 0.872 153 L CB -0.621 41.088 42.059 -0.583 0.000 0.992 153 L HN 0.458 nan 8.230 nan 0.000 0.447 154 W N -0.115 121.083 121.300 -0.170 0.000 2.737 154 W HA -0.043 4.617 4.660 0.001 0.000 0.262 154 W C 1.848 178.320 176.519 -0.077 0.000 1.282 154 W CA 0.518 57.797 57.345 -0.110 0.000 1.386 154 W CB 0.371 29.813 29.460 -0.029 0.000 1.099 154 W HN 0.066 nan 8.180 nan 0.000 0.621 155 S N 0.263 116.001 115.700 0.062 0.000 2.489 155 S HA 0.001 4.472 4.470 0.001 0.000 0.228 155 S C -0.081 174.652 174.600 0.223 0.000 0.995 155 S CA 0.863 59.175 58.200 0.186 0.000 0.934 155 S CB -0.229 63.312 63.200 0.568 0.000 0.771 155 S HN 0.315 nan 8.310 nan 0.000 0.522 156 F N -0.884 118.967 119.950 -0.166 0.000 2.770 156 F HA 0.633 5.161 4.527 0.001 0.000 0.313 156 F C -1.432 174.210 175.800 -0.263 0.000 1.154 156 F CA -1.503 56.373 58.000 -0.207 0.000 0.923 156 F CB 0.912 39.784 39.000 -0.213 0.000 1.301 156 F HN -0.481 nan 8.300 nan 0.000 0.449 157 R N 2.411 122.742 120.500 -0.283 0.000 2.294 157 R HA 0.499 4.840 4.340 0.001 0.000 0.319 157 R C -0.881 175.332 176.300 -0.144 0.000 0.984 157 R CA -0.929 54.951 56.100 -0.367 0.000 0.861 157 R CB 1.819 31.988 30.300 -0.218 0.000 1.104 157 R HN 0.808 nan 8.270 nan 0.000 0.451 158 L N 5.262 126.313 121.223 -0.286 0.000 2.578 158 L HA 0.028 4.369 4.340 0.001 0.000 0.279 158 L C -1.600 175.252 176.870 -0.030 0.000 1.227 158 L CA -0.993 53.833 54.840 -0.023 0.000 0.900 158 L CB -0.100 41.861 42.059 -0.163 0.000 1.144 158 L HN 0.243 nan 8.230 nan 0.000 0.496 159 P HA 0.049 nan 4.420 nan 0.000 0.273 159 P C 0.588 177.841 177.300 -0.079 0.000 1.250 159 P CA -0.251 62.834 63.100 -0.025 0.000 0.793 159 P CB 0.614 32.311 31.700 -0.006 0.000 1.011 160 G N -0.391 108.363 108.800 -0.075 0.000 2.539 160 G HA2 -0.046 3.914 3.960 0.001 0.000 0.215 160 G HA3 -0.046 3.914 3.960 0.001 0.000 0.215 160 G C -0.011 174.839 174.900 -0.084 0.000 1.141 160 G CA 0.162 45.203 45.100 -0.098 0.000 0.806 160 G HN 0.460 nan 8.290 nan 0.000 0.533 161 E N 0.358 120.530 120.200 -0.047 0.000 2.290 161 E HA 0.522 4.872 4.350 0.001 0.000 0.277 161 E C 1.265 177.864 176.600 -0.001 0.000 1.035 161 E CA 0.245 56.634 56.400 -0.019 0.000 0.873 161 E CB 1.532 31.228 29.700 -0.007 0.000 1.029 161 E HN 0.079 nan 8.360 nan 0.000 0.419 162 A N 3.972 126.809 122.820 0.029 0.000 1.908 162 A HA -0.331 3.989 4.320 0.001 0.000 0.218 162 A C 1.958 179.607 177.584 0.109 0.000 1.181 162 A CA 2.086 54.181 52.037 0.096 0.000 0.627 162 A CB -0.607 18.464 19.000 0.117 0.000 0.818 162 A HN 0.797 nan 8.150 nan 0.000 0.445 163 Q N -0.510 119.332 119.800 0.071 0.000 2.167 163 Q HA -0.121 4.219 4.340 0.001 0.000 0.202 163 Q C 1.802 177.846 176.000 0.074 0.000 0.970 163 Q CA 1.532 57.376 55.803 0.069 0.000 0.855 163 Q CB -0.324 28.439 28.738 0.042 0.000 0.911 163 Q HN 0.629 nan 8.270 nan 0.000 0.438 164 K N 0.825 121.256 120.400 0.052 0.000 2.057 164 K HA -0.017 4.304 4.320 0.001 0.000 0.206 164 K C 2.081 178.728 176.600 0.079 0.000 1.050 164 K CA 1.362 57.674 56.287 0.042 0.000 0.935 164 K CB -0.101 32.405 32.500 0.011 0.000 0.715 164 K HN 0.228 nan 8.250 nan 0.000 0.439 165 I N 1.451 122.076 120.570 0.091 0.000 2.264 165 I HA -0.289 3.881 4.170 0.001 0.000 0.248 165 I C 2.182 178.465 176.117 0.277 0.000 1.111 165 I CA 1.340 62.727 61.300 0.145 0.000 1.382 165 I CB -0.331 37.705 38.000 0.059 0.000 1.060 165 I HN 0.200 nan 8.210 nan 0.000 0.418 166 D N 0.895 121.465 120.400 0.283 0.000 2.097 166 D HA -0.170 4.470 4.640 0.001 0.000 0.195 166 D C 2.334 178.829 176.300 0.326 0.000 0.989 166 D CA 1.454 55.680 54.000 0.376 0.000 0.827 166 D CB 0.077 41.027 40.800 0.249 0.000 0.966 166 D HN 0.111 nan 8.370 nan 0.000 0.456 167 R N -0.714 119.904 120.500 0.197 0.000 2.073 167 R HA -0.103 4.237 4.340 0.001 0.000 0.234 167 R C 2.375 178.782 176.300 0.178 0.000 1.134 167 R CA 1.374 57.563 56.100 0.149 0.000 0.952 167 R CB -0.190 30.155 30.300 0.075 0.000 0.850 167 R HN 0.285 nan 8.270 nan 0.000 0.433 168 M N -0.252 119.454 119.600 0.178 0.000 2.065 168 M HA -0.152 4.328 4.480 0.001 0.000 0.259 168 M C 2.159 178.677 176.300 0.364 0.000 1.069 168 M CA 1.712 57.145 55.300 0.222 0.000 1.110 168 M CB -0.637 32.066 32.600 0.172 0.000 1.328 168 M HN 0.147 nan 8.290 nan 0.000 0.405 169 M N -0.565 119.235 119.600 0.333 0.000 2.254 169 M HA -0.104 4.377 4.480 0.001 0.000 0.265 169 M C 1.988 178.498 176.300 0.350 0.000 1.066 169 M CA 1.240 56.688 55.300 0.246 0.000 1.123 169 M CB -1.329 31.259 32.600 -0.020 0.000 1.388 169 M HN 0.234 nan 8.290 nan 0.000 0.425 170 E N 0.893 121.368 120.200 0.458 0.000 2.077 170 E HA -0.113 4.237 4.350 0.001 0.000 0.193 170 E C 1.953 178.680 176.600 0.212 0.000 0.989 170 E CA 1.935 58.554 56.400 0.365 0.000 0.800 170 E CB -0.155 29.691 29.700 0.243 0.000 0.746 170 E HN 0.370 nan 8.360 nan 0.000 0.452 171 A N 0.031 122.964 122.820 0.187 0.000 1.877 171 A HA -0.145 4.175 4.320 0.001 0.000 0.216 171 A C 2.227 179.845 177.584 0.056 0.000 1.186 171 A CA 1.526 53.640 52.037 0.128 0.000 0.620 171 A CB -1.068 18.031 19.000 0.165 0.000 0.822 171 A HN 0.499 nan 8.150 nan 0.000 0.443 172 F N 1.099 120.937 119.950 -0.186 0.000 2.069 172 F HA -0.107 4.420 4.527 0.001 0.000 0.298 172 F C 2.520 178.239 175.800 -0.136 0.000 1.113 172 F CA 1.501 59.244 58.000 -0.428 0.000 1.214 172 F CB -0.587 37.930 39.000 -0.805 0.000 0.978 172 F HN 0.250 nan 8.300 nan 0.000 0.474 173 A N -0.280 122.503 122.820 -0.062 0.000 1.883 173 A HA -0.196 4.125 4.320 0.001 0.000 0.217 173 A C 2.346 179.893 177.584 -0.060 0.000 1.186 173 A CA 2.226 54.211 52.037 -0.086 0.000 0.624 173 A CB -1.377 17.709 19.000 0.144 0.000 0.822 173 A HN 0.481 nan 8.150 nan 0.000 0.444 174 S N -0.806 114.896 115.700 0.003 0.000 2.382 174 S HA -0.159 4.311 4.470 0.001 0.000 0.228 174 S C 2.083 176.681 174.600 -0.005 0.000 1.027 174 S CA 1.636 59.846 58.200 0.017 0.000 0.991 174 S CB -0.297 62.924 63.200 0.035 0.000 0.823 174 S HN 0.660 nan 8.310 nan 0.000 0.469 175 R N 0.478 120.961 120.500 -0.028 0.000 2.090 175 R HA -0.030 4.310 4.340 0.001 0.000 0.228 175 R C 1.980 178.307 176.300 0.046 0.000 1.110 175 R CA 1.258 57.366 56.100 0.014 0.000 0.973 175 R CB -0.947 29.388 30.300 0.058 0.000 0.869 175 R HN 0.462 nan 8.270 nan 0.000 0.440 176 Y N 0.063 120.219 120.300 -0.240 0.000 2.089 176 Y HA -0.283 4.267 4.550 0.001 0.000 0.282 176 Y C 2.258 178.130 175.900 -0.045 0.000 1.139 176 Y CA 2.018 59.963 58.100 -0.258 0.000 1.123 176 Y CB -0.743 37.317 38.460 -0.666 0.000 0.980 176 Y HN 0.148 nan 8.280 nan 0.000 0.493 177 C N -0.260 119.075 119.300 0.059 0.000 2.398 177 C HA -0.218 4.242 4.460 0.001 0.000 0.276 177 C C 2.722 177.691 174.990 -0.034 0.000 1.222 177 C CA 1.202 60.267 59.018 0.078 0.000 1.746 177 C CB -1.652 26.176 27.740 0.146 0.000 2.039 177 C HN 0.681 nan 8.230 nan 0.000 0.470 178 L N 0.267 121.470 121.223 -0.033 0.000 2.191 178 L HA -0.088 4.253 4.340 0.001 0.000 0.212 178 L C 2.180 179.007 176.870 -0.072 0.000 1.103 178 L CA 1.886 56.702 54.840 -0.039 0.000 0.769 178 L CB -0.638 41.408 42.059 -0.021 0.000 0.908 178 L HN 0.430 nan 8.230 nan 0.000 0.438 179 C N -0.292 118.939 119.300 -0.115 0.000 2.634 179 C HA 0.187 4.647 4.460 0.001 0.000 0.268 179 C C 0.877 175.749 174.990 -0.196 0.000 1.322 179 C CA -0.328 58.616 59.018 -0.124 0.000 1.737 179 C CB -0.893 26.809 27.740 -0.062 0.000 1.976 179 C HN 0.507 nan 8.230 nan 0.000 0.547 180 N N 1.374 119.887 118.700 -0.312 0.000 2.791 180 N HA 0.192 4.932 4.740 0.001 0.000 0.265 180 N C -3.059 172.344 175.510 -0.179 0.000 1.580 180 N CA -0.442 52.425 53.050 -0.305 0.000 0.809 180 N CB 1.100 39.243 38.487 -0.573 0.000 1.178 180 N HN 0.347 nan 8.380 nan 0.000 0.499 181 P HA 0.161 nan 4.420 nan 0.000 0.275 181 P C 0.933 178.205 177.300 -0.046 0.000 1.227 181 P CA 0.650 63.719 63.100 -0.051 0.000 0.781 181 P CB 1.090 32.767 31.700 -0.039 0.000 0.906 182 G N 1.234 110.020 108.800 -0.022 0.000 2.179 182 G HA2 -0.270 3.690 3.960 0.001 0.000 0.260 182 G HA3 -0.270 3.690 3.960 0.001 0.000 0.260 182 G C 0.715 175.571 174.900 -0.074 0.000 0.977 182 G CA 0.199 45.281 45.100 -0.030 0.000 0.641 182 G HN 0.385 nan 8.290 nan 0.000 0.533 183 V N -0.690 119.146 119.914 -0.130 0.000 2.379 183 V HA 0.329 4.449 4.120 0.001 0.000 0.243 183 V C 1.210 176.994 176.094 -0.516 0.000 1.035 183 V CA 1.687 63.777 62.300 -0.350 0.000 1.035 183 V CB -0.314 31.247 31.823 -0.438 0.000 0.673 183 V HN 0.307 nan 8.190 nan 0.000 0.457 184 F N -1.012 118.989 119.950 0.085 0.000 2.538 184 F HA 0.464 4.991 4.527 0.001 0.000 0.325 184 F C 1.173 177.007 175.800 0.056 0.000 1.066 184 F CA -0.675 57.372 58.000 0.079 0.000 0.946 184 F CB 1.291 40.353 39.000 0.104 0.000 1.199 184 F HN -0.277 nan 8.300 nan 0.000 0.473 185 Q N 0.638 120.582 119.800 0.239 0.000 2.123 185 Q HA -0.035 4.306 4.340 0.001 0.000 0.199 185 Q C 0.517 176.595 176.000 0.129 0.000 0.966 185 Q CA 1.073 56.960 55.803 0.139 0.000 0.845 185 Q CB 0.111 28.911 28.738 0.104 0.000 0.907 185 Q HN 0.737 nan 8.270 nan 0.000 0.439 186 S N -2.787 113.003 115.700 0.151 0.000 2.651 186 S HA 0.351 4.821 4.470 0.001 0.000 0.279 186 S C 0.668 175.329 174.600 0.102 0.000 1.148 186 S CA -0.462 57.800 58.200 0.104 0.000 0.837 186 S CB 1.406 64.646 63.200 0.066 0.000 1.138 186 S HN -0.057 nan 8.310 nan 0.000 0.478 187 T N 1.337 115.933 114.554 0.070 0.000 2.867 187 T HA -0.052 4.298 4.350 0.001 0.000 0.268 187 T C 0.850 175.587 174.700 0.063 0.000 1.057 187 T CA 1.801 63.938 62.100 0.061 0.000 1.136 187 T CB -0.670 68.231 68.868 0.055 0.000 0.874 187 T HN 0.646 nan 8.240 nan 0.000 0.466 188 D N 0.870 121.293 120.400 0.038 0.000 2.144 188 D HA -0.060 4.581 4.640 0.001 0.000 0.199 188 D C 2.304 178.654 176.300 0.084 0.000 0.984 188 D CA 1.132 55.154 54.000 0.037 0.000 0.834 188 D CB -0.496 40.299 40.800 -0.008 0.000 0.955 188 D HN 0.323 nan 8.370 nan 0.000 0.465 189 T N -0.283 114.296 114.554 0.042 0.000 2.737 189 T HA -0.166 4.185 4.350 0.001 0.000 0.265 189 T C 2.175 176.742 174.700 -0.222 0.000 1.038 189 T CA 1.127 63.232 62.100 0.008 0.000 1.144 189 T CB -0.674 68.264 68.868 0.117 0.000 0.866 189 T HN 0.284 nan 8.240 nan 0.000 0.434 190 C N 0.590 119.606 119.300 -0.473 0.000 2.429 190 C HA -0.096 4.364 4.460 0.001 0.000 0.277 190 C C 2.366 177.200 174.990 -0.260 0.000 1.262 190 C CA 0.506 59.026 59.018 -0.830 0.000 1.733 190 C CB -1.434 25.941 27.740 -0.609 0.000 2.010 190 C HN 0.642 nan 8.230 nan 0.000 0.483 191 Y N 0.760 120.982 120.300 -0.130 0.000 2.114 191 Y HA -0.124 4.426 4.550 0.001 0.000 0.284 191 Y C 2.370 178.365 175.900 0.159 0.000 1.143 191 Y CA 2.396 60.525 58.100 0.048 0.000 1.135 191 Y CB -0.307 38.220 38.460 0.112 0.000 0.980 191 Y HN 0.165 nan 8.280 nan 0.000 0.499 192 V N -0.002 120.140 119.914 0.380 0.000 2.427 192 V HA -0.256 3.865 4.120 0.001 0.000 0.248 192 V C 2.232 178.457 176.094 0.218 0.000 1.051 192 V CA 1.601 64.105 62.300 0.340 0.000 1.048 192 V CB -0.677 31.289 31.823 0.238 0.000 0.666 192 V HN 0.458 nan 8.190 nan 0.000 0.456 193 L N -0.099 121.175 121.223 0.085 0.000 2.141 193 L HA -0.093 4.248 4.340 0.001 0.000 0.209 193 L C 2.493 179.419 176.870 0.093 0.000 1.094 193 L CA 1.890 56.779 54.840 0.082 0.000 0.763 193 L CB -0.635 41.431 42.059 0.012 0.000 0.908 193 L HN 0.253 nan 8.230 nan 0.000 0.437 194 S N -0.640 115.034 115.700 -0.042 0.000 2.359 194 S HA -0.159 4.311 4.470 0.001 0.000 0.224 194 S C 1.730 176.227 174.600 -0.171 0.000 1.035 194 S CA 1.759 59.852 58.200 -0.177 0.000 1.018 194 S CB -0.526 62.439 63.200 -0.393 0.000 0.876 194 S HN 0.465 nan 8.310 nan 0.000 0.448 195 F N 1.727 121.691 119.950 0.022 0.000 2.293 195 F HA 0.065 4.592 4.527 0.001 0.000 0.300 195 F C 2.403 178.425 175.800 0.371 0.000 1.086 195 F CA 0.449 58.546 58.000 0.162 0.000 1.375 195 F CB -0.752 38.334 39.000 0.144 0.000 1.045 195 F HN 0.164 nan 8.300 nan 0.000 0.516 196 A N 0.447 123.530 122.820 0.438 0.000 1.877 196 A HA -0.153 4.167 4.320 0.001 0.000 0.216 196 A C 2.254 180.112 177.584 0.456 0.000 1.186 196 A CA 1.613 53.908 52.037 0.431 0.000 0.620 196 A CB -1.021 18.191 19.000 0.353 0.000 0.822 196 A HN 0.369 nan 8.150 nan 0.000 0.443 197 I N -0.419 120.372 120.570 0.368 0.000 2.315 197 I HA -0.237 3.934 4.170 0.001 0.000 0.248 197 I C 2.239 178.524 176.117 0.280 0.000 1.117 197 I CA 1.171 62.625 61.300 0.257 0.000 1.404 197 I CB -0.252 37.880 38.000 0.220 0.000 1.071 197 I HN 0.305 nan 8.210 nan 0.000 0.419 198 I N -0.147 120.619 120.570 0.328 0.000 2.286 198 I HA -0.321 3.849 4.170 0.001 0.000 0.248 198 I C 2.608 179.010 176.117 0.476 0.000 1.115 198 I CA 1.425 62.948 61.300 0.371 0.000 1.392 198 I CB -0.203 37.896 38.000 0.164 0.000 1.065 198 I HN 0.277 nan 8.210 nan 0.000 0.418 199 M N 0.077 120.012 119.600 0.559 0.000 2.132 199 M HA -0.203 4.277 4.480 0.001 0.000 0.263 199 M C 2.308 178.699 176.300 0.152 0.000 1.065 199 M CA 1.648 57.127 55.300 0.299 0.000 1.122 199 M CB -0.013 32.629 32.600 0.070 0.000 1.365 199 M HN 0.233 nan 8.290 nan 0.000 0.411 200 L N 0.843 122.151 121.223 0.143 0.000 2.079 200 L HA -0.243 4.098 4.340 0.001 0.000 0.210 200 L C 1.781 178.616 176.870 -0.060 0.000 1.081 200 L CA 2.062 56.892 54.840 -0.016 0.000 0.752 200 L CB -0.887 41.042 42.059 -0.215 0.000 0.896 200 L HN 0.360 nan 8.230 nan 0.000 0.433 201 N N -1.654 117.070 118.700 0.041 0.000 2.120 201 N HA -0.185 4.555 4.740 0.001 0.000 0.188 201 N C 1.678 177.281 175.510 0.155 0.000 1.024 201 N CA 1.972 55.093 53.050 0.119 0.000 0.852 201 N CB -0.176 38.438 38.487 0.212 0.000 1.003 201 N HN 0.385 nan 8.380 nan 0.000 0.424 202 T N -0.815 113.812 114.554 0.122 0.000 2.708 202 T HA -0.067 4.283 4.350 0.001 0.000 0.266 202 T C 1.968 176.677 174.700 0.015 0.000 1.037 202 T CA 1.405 63.528 62.100 0.038 0.000 1.146 202 T CB -0.421 68.441 68.868 -0.011 0.000 0.865 202 T HN 0.195 nan 8.240 nan 0.000 0.435 203 S N 1.487 117.191 115.700 0.006 0.000 2.351 203 S HA -0.010 4.460 4.470 0.001 0.000 0.220 203 S C 2.001 176.540 174.600 -0.101 0.000 1.035 203 S CA 1.101 59.286 58.200 -0.024 0.000 1.031 203 S CB -0.515 62.675 63.200 -0.018 0.000 0.928 203 S HN 0.359 nan 8.310 nan 0.000 0.433 204 L N 0.160 121.246 121.223 -0.228 0.000 2.291 204 L HA -0.013 4.328 4.340 0.001 0.000 0.214 204 L C 1.704 178.235 176.870 -0.565 0.000 1.120 204 L CA 0.938 55.498 54.840 -0.465 0.000 0.799 204 L CB -0.318 41.300 42.059 -0.734 0.000 0.925 204 L HN 0.436 nan 8.230 nan 0.000 0.446 205 H N -2.885 116.183 119.070 -0.004 0.000 3.170 205 H HA 0.209 4.766 4.556 0.001 0.000 0.264 205 H C 0.196 175.603 175.328 0.132 0.000 1.113 205 H CA -0.229 55.855 56.048 0.060 0.000 1.194 205 H CB 0.532 30.339 29.762 0.075 0.000 1.553 205 H HN 0.110 nan 8.280 nan 0.000 0.538 206 N N 1.672 120.425 118.700 0.089 0.000 2.472 206 N HA -0.053 4.687 4.740 0.001 0.000 0.277 206 N C 1.174 176.747 175.510 0.104 0.000 1.081 206 N CA 0.148 53.193 53.050 -0.008 0.000 0.973 206 N CB 0.970 39.327 38.487 -0.217 0.000 1.105 206 N HN 0.319 nan 8.380 nan 0.000 0.470 207 H N 4.402 123.525 119.070 0.089 0.000 2.321 207 H HA -0.015 4.541 4.556 0.001 0.000 0.300 207 H C 0.306 175.647 175.328 0.023 0.000 1.087 207 H CA 1.399 57.485 56.048 0.064 0.000 1.319 207 H CB 0.406 30.218 29.762 0.082 0.000 1.379 207 H HN 0.624 nan 8.280 nan 0.000 0.501 208 N N 0.868 119.547 118.700 -0.034 0.000 2.626 208 N HA -0.054 4.686 4.740 0.001 0.000 0.193 208 N C -0.329 175.064 175.510 -0.195 0.000 1.213 208 N CA 0.173 53.134 53.050 -0.149 0.000 0.914 208 N CB 0.471 38.903 38.487 -0.090 0.000 0.994 208 N HN 0.052 nan 8.380 nan 0.000 0.447 209 V N 1.070 120.900 119.914 -0.140 0.000 2.357 209 V HA 0.225 4.345 4.120 0.001 0.000 0.284 209 V C 1.119 177.143 176.094 -0.115 0.000 1.018 209 V CA -0.580 61.656 62.300 -0.107 0.000 0.841 209 V CB 2.056 33.870 31.823 -0.015 0.000 0.991 209 V HN 0.050 nan 8.190 nan 0.000 0.437 210 R N 1.510 121.940 120.500 -0.116 0.000 2.090 210 R HA 0.037 4.377 4.340 0.001 0.000 0.219 210 R C 0.383 176.644 176.300 -0.065 0.000 1.100 210 R CA 0.450 56.493 56.100 -0.096 0.000 0.991 210 R CB 0.184 30.428 30.300 -0.093 0.000 0.893 210 R HN 0.723 nan 8.270 nan 0.000 0.443 211 D N 1.727 122.090 120.400 -0.061 0.000 2.344 211 D HA 0.024 4.664 4.640 0.001 0.000 0.253 211 D C -0.930 175.355 176.300 -0.025 0.000 1.255 211 D CA 0.193 54.170 54.000 -0.038 0.000 0.894 211 D CB 0.572 41.347 40.800 -0.041 0.000 1.067 211 D HN -0.317 nan 8.370 nan 0.000 0.492 212 K N 4.680 125.070 120.400 -0.017 0.000 2.244 212 K HA 0.354 4.674 4.320 0.001 0.000 0.263 212 K C -2.358 174.264 176.600 0.037 0.000 1.103 212 K CA -1.887 54.395 56.287 -0.009 0.000 0.966 212 K CB 0.987 33.473 32.500 -0.023 0.000 1.429 212 K HN 0.326 nan 8.250 nan 0.000 0.434 213 P HA -0.020 nan 4.420 nan 0.000 0.268 213 P C -0.159 177.243 177.300 0.170 0.000 1.204 213 P CA -0.274 62.894 63.100 0.113 0.000 0.768 213 P CB 0.626 32.422 31.700 0.160 0.000 0.842 214 T N -0.371 114.223 114.554 0.066 0.000 2.788 214 T HA 0.381 4.732 4.350 0.001 0.000 0.287 214 T C 1.436 175.916 174.700 -0.367 0.000 1.007 214 T CA -0.058 62.023 62.100 -0.031 0.000 1.005 214 T CB 0.622 69.465 68.868 -0.042 0.000 1.012 214 T HN 0.293 nan 8.240 nan 0.000 0.530 215 A N 0.967 123.353 122.820 -0.725 0.000 1.873 215 A HA -0.115 4.205 4.320 0.001 0.000 0.218 215 A C 2.216 179.577 177.584 -0.372 0.000 1.193 215 A CA 2.096 53.522 52.037 -1.018 0.000 0.629 215 A CB -1.294 17.349 19.000 -0.595 0.000 0.826 215 A HN 0.945 nan 8.150 nan 0.000 0.447 216 E N -0.795 119.285 120.200 -0.199 0.000 2.110 216 E HA -0.189 4.161 4.350 0.001 0.000 0.193 216 E C 2.140 178.706 176.600 -0.056 0.000 0.988 216 E CA 1.510 57.854 56.400 -0.093 0.000 0.804 216 E CB -0.238 29.425 29.700 -0.062 0.000 0.745 216 E HN 0.583 nan 8.360 nan 0.000 0.458 217 R N 0.125 120.599 120.500 -0.043 0.000 2.081 217 R HA -0.129 4.211 4.340 0.001 0.000 0.235 217 R C 1.949 178.285 176.300 0.060 0.000 1.131 217 R CA 1.271 57.377 56.100 0.010 0.000 0.960 217 R CB -0.898 29.421 30.300 0.032 0.000 0.856 217 R HN 0.253 nan 8.270 nan 0.000 0.436 218 F N 0.514 120.413 119.950 -0.085 0.000 2.134 218 F HA -0.014 4.513 4.527 0.001 0.000 0.299 218 F C 1.810 177.605 175.800 -0.008 0.000 1.097 218 F CA 1.443 59.435 58.000 -0.013 0.000 1.264 218 F CB -0.239 38.785 39.000 0.040 0.000 1.001 218 F HN 0.027 nan 8.300 nan 0.000 0.479 219 I N -0.519 120.012 120.570 -0.065 0.000 2.264 219 I HA -0.329 3.841 4.170 0.001 0.000 0.248 219 I C 2.141 178.184 176.117 -0.123 0.000 1.111 219 I CA 1.804 63.034 61.300 -0.117 0.000 1.382 219 I CB -0.856 37.116 38.000 -0.047 0.000 1.060 219 I HN 0.115 nan 8.210 nan 0.000 0.418 220 T N 0.429 114.934 114.554 -0.082 0.000 2.812 220 T HA -0.059 4.292 4.350 0.001 0.000 0.264 220 T C 1.899 176.555 174.700 -0.073 0.000 1.042 220 T CA 1.096 63.160 62.100 -0.061 0.000 1.140 220 T CB -0.151 68.697 68.868 -0.033 0.000 0.870 220 T HN 0.245 nan 8.240 nan 0.000 0.445 221 M N 1.513 121.060 119.600 -0.088 0.000 2.279 221 M HA -0.024 4.457 4.480 0.001 0.000 0.264 221 M C 0.869 177.098 176.300 -0.119 0.000 1.062 221 M CA 1.040 56.292 55.300 -0.080 0.000 1.099 221 M CB -0.216 32.360 32.600 -0.041 0.000 1.394 221 M HN 0.107 nan 8.290 nan 0.000 0.426 222 N N 0.710 119.287 118.700 -0.205 0.000 2.380 222 N HA 0.153 4.893 4.740 0.001 0.000 0.255 222 N C -0.584 174.868 175.510 -0.096 0.000 1.158 222 N CA 0.063 53.008 53.050 -0.175 0.000 0.878 222 N CB 0.355 38.656 38.487 -0.312 0.000 1.138 222 N HN 0.276 nan 8.380 nan 0.000 0.509 223 R N -0.327 120.132 120.500 -0.069 0.000 2.265 223 R HA 0.330 4.670 4.340 0.001 0.000 0.314 223 R C 1.026 177.315 176.300 -0.018 0.000 1.053 223 R CA 0.345 56.423 56.100 -0.037 0.000 0.931 223 R CB 0.704 30.985 30.300 -0.033 0.000 1.024 223 R HN 0.288 nan 8.270 nan 0.000 0.457 224 G N 2.676 111.474 108.800 -0.003 0.000 2.194 224 G HA2 -0.281 3.679 3.960 0.001 0.000 0.236 224 G HA3 -0.281 3.679 3.960 0.001 0.000 0.236 224 G C 0.660 175.572 174.900 0.021 0.000 0.987 224 G CA 0.083 45.187 45.100 0.008 0.000 0.635 224 G HN 0.660 nan 8.290 nan 0.000 0.520 225 I N 0.776 121.361 120.570 0.024 0.000 2.394 225 I HA -0.009 4.161 4.170 0.001 0.000 0.251 225 I C 1.487 177.649 176.117 0.075 0.000 1.136 225 I CA 1.281 62.608 61.300 0.045 0.000 1.425 225 I CB -0.029 37.996 38.000 0.042 0.000 1.079 225 I HN 0.202 nan 8.210 nan 0.000 0.425 226 N N 2.644 121.394 118.700 0.082 0.000 3.210 226 N HA -0.073 4.667 4.740 0.001 0.000 0.314 226 N C -0.204 175.353 175.510 0.077 0.000 1.291 226 N CA 0.383 53.498 53.050 0.108 0.000 1.202 226 N CB -0.418 38.130 38.487 0.101 0.000 1.475 226 N HN 0.125 nan 8.380 nan 0.000 0.554 227 E N -0.501 119.739 120.200 0.068 0.000 2.476 227 E HA -0.257 4.093 4.350 0.001 0.000 0.251 227 E C 0.898 177.518 176.600 0.035 0.000 1.130 227 E CA 1.069 57.498 56.400 0.049 0.000 0.736 227 E CB -1.532 28.199 29.700 0.051 0.000 1.298 227 E HN 0.763 nan 8.360 nan 0.000 0.400 228 G N -2.060 106.759 108.800 0.031 0.000 2.424 228 G HA2 -0.232 3.728 3.960 0.001 0.000 0.207 228 G HA3 -0.232 3.728 3.960 0.001 0.000 0.207 228 G C 0.659 175.571 174.900 0.019 0.000 1.061 228 G CA 0.275 45.388 45.100 0.021 0.000 0.657 228 G HN 0.781 nan 8.290 nan 0.000 0.508 229 G N -0.167 108.648 108.800 0.025 0.000 2.508 229 G HA2 0.510 4.470 3.960 0.001 0.000 0.278 229 G HA3 0.510 4.470 3.960 0.001 0.000 0.278 229 G C -1.044 173.869 174.900 0.022 0.000 1.389 229 G CA 0.463 45.576 45.100 0.021 0.000 1.050 229 G HN 0.278 nan 8.290 nan 0.000 0.522 230 D N -1.066 119.344 120.400 0.018 0.000 2.457 230 D HA 0.497 5.137 4.640 0.001 0.000 0.240 230 D C -0.195 176.116 176.300 0.019 0.000 1.041 230 D CA -0.299 53.709 54.000 0.014 0.000 0.861 230 D CB 2.124 42.925 40.800 0.002 0.000 1.394 230 D HN 0.112 nan 8.370 nan 0.000 0.473 231 L N 2.227 123.464 121.223 0.023 0.000 2.399 231 L HA 0.405 4.745 4.340 0.001 0.000 0.266 231 L C -1.865 175.011 176.870 0.010 0.000 1.114 231 L CA -1.629 53.225 54.840 0.023 0.000 0.804 231 L CB 0.492 42.585 42.059 0.056 0.000 1.146 231 L HN 0.162 nan 8.230 nan 0.000 0.451 232 P HA -0.079 nan 4.420 nan 0.000 0.263 232 P C 0.326 177.637 177.300 0.018 0.000 1.175 232 P CA 0.214 63.317 63.100 0.005 0.000 0.761 232 P CB 0.520 32.219 31.700 -0.001 0.000 0.794 233 E N 2.450 122.659 120.200 0.015 0.000 2.150 233 E HA -0.229 4.122 4.350 0.001 0.000 0.193 233 E C 1.376 177.998 176.600 0.037 0.000 0.985 233 E CA 1.153 57.565 56.400 0.020 0.000 0.814 233 E CB 0.163 29.868 29.700 0.009 0.000 0.752 233 E HN 0.627 nan 8.360 nan 0.000 0.466 234 E N 0.234 120.453 120.200 0.032 0.000 2.268 234 E HA -0.190 4.160 4.350 0.001 0.000 0.195 234 E C 2.104 178.738 176.600 0.056 0.000 0.995 234 E CA 0.794 57.217 56.400 0.039 0.000 0.836 234 E CB -0.182 29.534 29.700 0.027 0.000 0.763 234 E HN 0.259 nan 8.360 nan 0.000 0.491 235 L N 0.664 121.922 121.223 0.058 0.000 2.145 235 L HA 0.087 4.427 4.340 0.001 0.000 0.201 235 L C 2.130 179.081 176.870 0.134 0.000 1.075 235 L CA 1.133 56.020 54.840 0.078 0.000 0.773 235 L CB -0.166 41.921 42.059 0.046 0.000 0.936 235 L HN 0.139 nan 8.230 nan 0.000 0.451 236 L N -0.164 121.147 121.223 0.146 0.000 2.191 236 L HA -0.173 4.167 4.340 0.001 0.000 0.212 236 L C 2.784 179.841 176.870 0.311 0.000 1.103 236 L CA 1.280 56.267 54.840 0.246 0.000 0.769 236 L CB -0.597 41.551 42.059 0.147 0.000 0.908 236 L HN 0.382 nan 8.230 nan 0.000 0.438 237 R N 0.493 121.108 120.500 0.191 0.000 2.062 237 R HA -0.163 4.177 4.340 0.001 0.000 0.226 237 R C 2.109 178.520 176.300 0.186 0.000 1.125 237 R CA 1.579 57.783 56.100 0.173 0.000 0.966 237 R CB -0.182 30.173 30.300 0.092 0.000 0.861 237 R HN 0.257 nan 8.270 nan 0.000 0.433 238 N N 0.942 119.725 118.700 0.138 0.000 2.069 238 N HA -0.163 4.577 4.740 0.001 0.000 0.191 238 N C 1.893 177.468 175.510 0.109 0.000 1.031 238 N CA 1.621 54.736 53.050 0.109 0.000 0.852 238 N CB -0.269 38.271 38.487 0.089 0.000 1.018 238 N HN 0.247 nan 8.380 nan 0.000 0.423 239 L N -1.115 120.198 121.223 0.149 0.000 2.046 239 L HA -0.172 4.168 4.340 0.001 0.000 0.208 239 L C 2.173 179.069 176.870 0.043 0.000 1.077 239 L CA 1.242 56.157 54.840 0.125 0.000 0.747 239 L CB -0.716 41.477 42.059 0.224 0.000 0.896 239 L HN 0.252 nan 8.230 nan 0.000 0.432 240 Y N 1.028 121.300 120.300 -0.046 0.000 2.181 240 Y HA -0.222 4.328 4.550 0.001 0.000 0.288 240 Y C 2.636 178.456 175.900 -0.134 0.000 1.146 240 Y CA 1.528 59.503 58.100 -0.207 0.000 1.164 240 Y CB 0.095 38.482 38.460 -0.122 0.000 0.982 240 Y HN 0.098 nan 8.280 nan 0.000 0.515 241 E N -0.471 119.779 120.200 0.083 0.000 2.152 241 E HA -0.168 4.182 4.350 0.001 0.000 0.192 241 E C 2.399 178.952 176.600 -0.077 0.000 0.983 241 E CA 1.044 57.451 56.400 0.011 0.000 0.818 241 E CB -0.418 29.334 29.700 0.088 0.000 0.758 241 E HN 0.415 nan 8.360 nan 0.000 0.467 242 S N 0.404 116.061 115.700 -0.072 0.000 2.355 242 S HA -0.093 4.377 4.470 0.001 0.000 0.222 242 S C 1.916 176.410 174.600 -0.177 0.000 1.031 242 S CA 0.582 58.725 58.200 -0.095 0.000 0.993 242 S CB 0.013 63.177 63.200 -0.061 0.000 0.859 242 S HN 0.079 nan 8.310 nan 0.000 0.453 243 I N 1.948 122.365 120.570 -0.256 0.000 2.252 243 I HA -0.094 4.076 4.170 0.001 0.000 0.245 243 I C 2.462 178.487 176.117 -0.154 0.000 1.102 243 I CA 1.407 62.519 61.300 -0.314 0.000 1.385 243 I CB -1.199 36.558 38.000 -0.405 0.000 1.064 243 I HN 0.408 nan 8.210 nan 0.000 0.414 244 K N 0.973 121.198 120.400 -0.291 0.000 2.026 244 K HA -0.249 4.071 4.320 0.001 0.000 0.208 244 K C 1.972 178.546 176.600 -0.045 0.000 1.048 244 K CA 1.910 58.057 56.287 -0.235 0.000 0.929 244 K CB -0.111 32.159 32.500 -0.383 0.000 0.713 244 K HN 0.168 nan 8.250 nan 0.000 0.439 245 N N 0.805 119.459 118.700 -0.077 0.000 2.188 245 N HA -0.162 4.579 4.740 0.001 0.000 0.184 245 N C -0.343 175.123 175.510 -0.072 0.000 1.018 245 N CA 1.172 54.190 53.050 -0.052 0.000 0.858 245 N CB 0.326 38.782 38.487 -0.051 0.000 0.989 245 N HN 0.254 nan 8.380 nan 0.000 0.426 246 E N -0.387 119.737 120.200 -0.126 0.000 2.302 246 E HA 0.328 4.678 4.350 0.001 0.000 0.263 246 E C -2.742 173.663 176.600 -0.326 0.000 0.897 246 E CA -2.311 53.974 56.400 -0.191 0.000 0.809 246 E CB 1.691 31.304 29.700 -0.144 0.000 1.270 246 E HN 0.095 nan 8.360 nan 0.000 0.410 247 P HA 0.082 nan 4.420 nan 0.000 0.272 247 P C -0.608 176.511 177.300 -0.301 0.000 1.230 247 P CA -0.249 62.466 63.100 -0.643 0.000 0.788 247 P CB 0.340 31.538 31.700 -0.835 0.000 0.949 248 F N 0.891 120.761 119.950 -0.134 0.000 2.571 248 F HA 0.037 4.564 4.527 0.001 0.000 0.390 248 F C 1.614 177.378 175.800 -0.059 0.000 1.043 248 F CA 0.481 58.435 58.000 -0.078 0.000 1.164 248 F CB -0.430 38.534 39.000 -0.060 0.000 1.049 248 F HN 0.108 nan 8.300 nan 0.000 0.552 249 K N 4.924 125.426 120.400 0.171 0.000 2.349 249 K HA 0.247 4.567 4.320 0.001 0.000 0.288 249 K C -0.731 176.056 176.600 0.311 0.000 1.058 249 K CA -0.338 56.039 56.287 0.151 0.000 0.953 249 K CB 0.305 32.812 32.500 0.012 0.000 0.997 249 K HN 0.387 nan 8.250 nan 0.000 0.477 250 I N 7.317 128.028 120.570 0.235 0.000 2.404 250 I HA 0.317 4.487 4.170 0.001 0.000 0.293 250 I C -2.028 174.096 176.117 0.012 0.000 0.992 250 I CA -3.011 58.344 61.300 0.091 0.000 1.149 250 I CB 1.158 39.132 38.000 -0.043 0.000 1.315 250 I HN 0.550 nan 8.210 nan 0.000 0.446 251 P HA 0.175 nan 4.420 nan 0.000 0.277 251 P C -0.414 176.668 177.300 -0.364 0.000 1.240 251 P CA -0.099 62.557 63.100 -0.741 0.000 0.798 251 P CB 0.517 31.425 31.700 -1.320 0.000 0.979 252 E N -1.448 118.598 120.200 -0.256 0.000 2.328 252 E HA -0.231 4.119 4.350 0.001 0.000 0.233 252 E C -0.143 176.383 176.600 -0.122 0.000 1.219 252 E CA 0.469 56.774 56.400 -0.159 0.000 0.717 252 E CB -1.471 28.127 29.700 -0.169 0.000 1.210 252 E HN 0.502 nan 8.360 nan 0.000 0.381 253 D N 1.232 121.574 120.400 -0.096 0.000 2.401 253 D HA -0.022 4.618 4.640 0.001 0.000 0.254 253 D C 0.833 177.091 176.300 -0.072 0.000 1.192 253 D CA 0.174 54.123 54.000 -0.085 0.000 0.885 253 D CB 0.639 41.399 40.800 -0.065 0.000 1.147 253 D HN 0.246 nan 8.370 nan 0.000 0.478 254 D N 2.232 122.589 120.400 -0.071 0.000 2.398 254 D HA 0.123 4.763 4.640 0.001 0.000 0.210 254 D C 1.412 177.688 176.300 -0.039 0.000 1.094 254 D CA 0.394 54.364 54.000 -0.051 0.000 0.839 254 D CB 0.088 40.860 40.800 -0.047 0.000 0.963 254 D HN 0.579 nan 8.370 nan 0.000 0.506 255 G N 1.294 110.059 108.800 -0.058 0.000 2.176 255 G HA2 -0.305 3.656 3.960 0.001 0.000 0.253 255 G HA3 -0.305 3.656 3.960 0.001 0.000 0.253 255 G C 0.740 175.670 174.900 0.050 0.000 0.979 255 G CA 0.294 45.367 45.100 -0.045 0.000 0.641 255 G HN 0.380 nan 8.290 nan 0.000 0.530 256 N N 0.779 119.490 118.700 0.019 0.000 2.203 256 N HA 0.182 4.922 4.740 0.001 0.000 0.207 256 N C 0.281 175.784 175.510 -0.012 0.000 1.130 256 N CA 0.327 53.393 53.050 0.028 0.000 0.861 256 N CB 0.447 38.938 38.487 0.008 0.000 1.005 256 N HN 0.612 nan 8.380 nan 0.000 0.507 257 D N 0.515 120.900 120.400 -0.024 0.000 2.423 257 D HA -0.028 4.613 4.640 0.001 0.000 0.238 257 D C 1.447 177.700 176.300 -0.078 0.000 1.142 257 D CA -0.305 53.650 54.000 -0.075 0.000 0.884 257 D CB 0.968 41.714 40.800 -0.089 0.000 1.199 257 D HN -0.152 nan 8.370 nan 0.000 0.438 258 L N 3.108 124.236 121.223 -0.157 0.000 2.043 258 L HA -0.184 4.156 4.340 0.001 0.000 0.212 258 L C 2.317 179.126 176.870 -0.101 0.000 1.075 258 L CA 2.630 57.350 54.840 -0.199 0.000 0.752 258 L CB -1.285 40.569 42.059 -0.342 0.000 0.891 258 L HN 0.808 nan 8.230 nan 0.000 0.432 259 T N -4.392 110.116 114.554 -0.077 0.000 2.946 259 T HA -0.266 4.084 4.350 0.001 0.000 0.271 259 T C 1.731 176.526 174.700 0.158 0.000 1.104 259 T CA 1.811 63.942 62.100 0.051 0.000 1.114 259 T CB -0.651 68.234 68.868 0.029 0.000 0.867 259 T HN 0.654 nan 8.240 nan 0.000 0.513 260 H N 0.812 119.878 119.070 -0.005 0.000 2.740 260 H HA 0.278 4.835 4.556 0.001 0.000 0.265 260 H C 1.087 176.356 175.328 -0.099 0.000 0.978 260 H CA 1.037 57.090 56.048 0.009 0.000 1.198 260 H CB 0.687 30.464 29.762 0.025 0.000 1.467 260 H HN 0.510 nan 8.280 nan 0.000 0.511 261 T N -2.158 112.244 114.554 -0.254 0.000 3.442 261 T HA 0.132 4.482 4.350 0.001 0.000 0.295 261 T C -0.499 173.700 174.700 -0.834 0.000 1.007 261 T CA -0.529 61.134 62.100 -0.728 0.000 0.962 261 T CB -1.001 67.683 68.868 -0.307 0.000 1.187 261 T HN 0.099 nan 8.240 nan 0.000 0.490 262 F N 3.133 122.699 119.950 -0.639 0.000 2.351 262 F HA 0.638 5.166 4.527 0.001 0.000 0.362 262 F C -1.003 174.701 175.800 -0.160 0.000 1.131 262 F CA -3.009 54.822 58.000 -0.282 0.000 1.187 262 F CB -0.614 38.371 39.000 -0.026 0.000 1.434 262 F HN 0.173 nan 8.300 nan 0.000 0.553 263 F N 2.798 122.807 119.950 0.099 0.000 2.399 263 F HA 0.262 4.790 4.527 0.001 0.000 0.328 263 F C 0.989 176.711 175.800 -0.129 0.000 1.084 263 F CA -1.129 56.850 58.000 -0.035 0.000 1.053 263 F CB 0.530 39.543 39.000 0.021 0.000 1.209 263 F HN 0.258 nan 8.300 nan 0.000 0.502 264 N N 3.600 122.308 118.700 0.014 0.000 2.452 264 N HA 0.066 4.806 4.740 0.001 0.000 0.266 264 N C -1.756 173.646 175.510 -0.181 0.000 1.209 264 N CA -1.311 51.654 53.050 -0.141 0.000 0.929 264 N CB 1.009 39.420 38.487 -0.128 0.000 1.063 264 N HN 0.263 nan 8.380 nan 0.000 0.472 265 P HA 0.193 nan 4.420 nan 0.000 0.255 265 P C -0.797 176.342 177.300 -0.267 0.000 1.248 265 P CA 0.248 63.106 63.100 -0.404 0.000 0.807 265 P CB 0.570 31.702 31.700 -0.947 0.000 1.150 266 D N 0.516 120.771 120.400 -0.240 0.000 2.248 266 D HA 0.465 5.105 4.640 0.001 0.000 0.246 266 D C -0.186 175.969 176.300 -0.242 0.000 1.027 266 D CA -0.129 53.759 54.000 -0.187 0.000 0.853 266 D CB 2.235 42.947 40.800 -0.147 0.000 1.243 266 D HN -0.092 nan 8.370 nan 0.000 0.462 267 R N 0.631 120.969 120.500 -0.270 0.000 2.663 267 R HA 0.346 4.686 4.340 0.001 0.000 0.267 267 R C -1.547 174.554 176.300 -0.330 0.000 1.038 267 R CA -0.659 55.157 56.100 -0.473 0.000 0.886 267 R CB 1.957 31.651 30.300 -1.011 0.000 1.249 267 R HN 0.563 nan 8.270 nan 0.000 0.463 268 E N 1.732 121.746 120.200 -0.310 0.000 2.340 268 E HA 0.784 5.134 4.350 0.001 0.000 0.273 268 E C -0.801 175.602 176.600 -0.329 0.000 0.891 268 E CA -1.142 55.101 56.400 -0.262 0.000 0.757 268 E CB 2.636 32.217 29.700 -0.198 0.000 1.231 268 E HN 0.775 nan 8.360 nan 0.000 0.439 269 G N 1.020 109.435 108.800 -0.642 0.000 2.313 269 G HA2 0.238 4.199 3.960 0.001 0.000 0.296 269 G HA3 0.238 4.199 3.960 0.001 0.000 0.296 269 G C -2.112 172.589 174.900 -0.330 0.000 1.356 269 G CA -1.214 43.655 45.100 -0.386 0.000 0.833 269 G HN 0.425 nan 8.290 nan 0.000 0.552 270 W N 0.044 121.482 121.300 0.230 0.000 2.316 270 W HA 0.718 5.379 4.660 0.001 0.000 0.311 270 W C 0.330 176.903 176.519 0.091 0.000 1.217 270 W CA -0.406 57.109 57.345 0.283 0.000 1.199 270 W CB 1.215 30.875 29.460 0.334 0.000 1.202 270 W HN 0.320 nan 8.180 nan 0.000 0.528 271 L N 3.598 125.017 121.223 0.326 0.000 2.424 271 L HA 0.486 4.826 4.340 0.001 0.000 0.258 271 L C -0.531 176.445 176.870 0.176 0.000 0.995 271 L CA -1.257 53.577 54.840 -0.010 0.000 0.821 271 L CB 1.656 43.310 42.059 -0.675 0.000 1.383 271 L HN 0.161 nan 8.230 nan 0.000 0.410 272 L N 2.250 123.526 121.223 0.088 0.000 2.312 272 L HA 0.489 4.830 4.340 0.001 0.000 0.281 272 L C -0.309 176.726 176.870 0.274 0.000 1.070 272 L CA -0.547 54.428 54.840 0.226 0.000 0.805 272 L CB 1.211 43.374 42.059 0.173 0.000 1.174 272 L HN 0.610 nan 8.230 nan 0.000 0.434 273 K N 2.565 123.146 120.400 0.302 0.000 2.375 273 K HA 0.671 4.991 4.320 0.001 0.000 0.249 273 K C -1.244 175.269 176.600 -0.145 0.000 0.942 273 K CA -0.968 55.378 56.287 0.098 0.000 0.806 273 K CB 2.451 34.972 32.500 0.035 0.000 1.227 273 K HN 0.241 nan 8.250 nan 0.000 0.430 274 L N 1.925 122.788 121.223 -0.599 0.000 2.334 274 L HA 0.478 4.819 4.340 0.001 0.000 0.277 274 L C 0.297 176.936 176.870 -0.385 0.000 1.075 274 L CA 0.431 54.695 54.840 -0.960 0.000 0.804 274 L CB 1.388 42.637 42.059 -1.350 0.000 1.174 274 L HN 0.920 nan 8.230 nan 0.000 0.438 275 G N 2.488 111.077 108.800 -0.351 0.000 2.634 275 G HA2 0.390 4.350 3.960 0.001 0.000 0.255 275 G HA3 0.390 4.350 3.960 0.001 0.000 0.255 275 G C 0.575 175.176 174.900 -0.498 0.000 1.205 275 G CA -0.059 44.905 45.100 -0.226 0.000 0.884 275 G HN 0.974 nan 8.290 nan 0.000 0.549 276 G N -0.556 107.805 108.800 -0.731 0.000 2.670 276 G HA2 -0.080 3.881 3.960 0.001 0.000 0.215 276 G HA3 -0.080 3.881 3.960 0.001 0.000 0.215 276 G C 1.628 176.198 174.900 -0.550 0.000 1.359 276 G CA 0.730 45.129 45.100 -1.169 0.000 0.897 276 G HN 0.604 nan 8.290 nan 0.000 0.552 277 R N -0.614 119.683 120.500 -0.339 0.000 2.066 277 R HA 0.043 4.383 4.340 0.001 0.000 0.232 277 R C 0.408 176.597 176.300 -0.185 0.000 1.131 277 R CA 0.592 56.564 56.100 -0.214 0.000 0.955 277 R CB -0.432 29.784 30.300 -0.141 0.000 0.851 277 R HN 0.195 nan 8.270 nan 0.000 0.432 278 V N 3.498 123.310 119.914 -0.169 0.000 2.406 278 V HA 0.122 4.242 4.120 0.001 0.000 0.272 278 V C -0.211 175.772 176.094 -0.185 0.000 1.043 278 V CA -0.294 61.922 62.300 -0.139 0.000 0.915 278 V CB 1.537 33.305 31.823 -0.092 0.000 0.988 278 V HN 0.183 nan 8.190 nan 0.000 0.466 279 K N 4.240 124.528 120.400 -0.187 0.000 2.333 279 K HA 0.243 4.564 4.320 0.001 0.000 0.241 279 K C 0.348 176.798 176.600 -0.250 0.000 1.193 279 K CA -0.098 56.033 56.287 -0.260 0.000 1.142 279 K CB 0.092 32.454 32.500 -0.230 0.000 1.731 279 K HN 0.819 nan 8.250 nan 0.000 0.344 280 T N -2.258 112.157 114.554 -0.231 0.000 2.855 280 T HA 0.462 4.813 4.350 0.001 0.000 0.281 280 T C -0.236 174.342 174.700 -0.204 0.000 1.007 280 T CA -0.853 61.163 62.100 -0.140 0.000 1.009 280 T CB 1.004 69.851 68.868 -0.035 0.000 0.983 280 T HN 0.276 nan 8.240 nan 0.000 0.455 281 W N 2.195 123.491 121.300 -0.007 0.000 2.311 281 W HA 0.506 5.166 4.660 0.001 0.000 0.310 281 W C 0.502 177.031 176.519 0.017 0.000 1.274 281 W CA -0.646 56.698 57.345 -0.002 0.000 1.215 281 W CB 0.922 30.375 29.460 -0.011 0.000 1.227 281 W HN 0.286 nan 8.180 nan 0.000 0.523 282 K N 3.317 123.875 120.400 0.264 0.000 2.427 282 K HA 0.382 4.703 4.320 0.001 0.000 0.252 282 K C -0.810 175.935 176.600 0.242 0.000 0.931 282 K CA -1.437 54.970 56.287 0.199 0.000 0.793 282 K CB 2.360 34.939 32.500 0.133 0.000 1.211 282 K HN 0.459 nan 8.250 nan 0.000 0.426 283 R N 2.364 123.001 120.500 0.228 0.000 2.298 283 R HA 0.216 4.556 4.340 0.001 0.000 0.310 283 R C -0.433 176.117 176.300 0.416 0.000 1.068 283 R CA -0.162 56.121 56.100 0.306 0.000 0.957 283 R CB 0.515 30.941 30.300 0.210 0.000 1.003 283 R HN 0.403 nan 8.270 nan 0.000 0.454 284 R N 3.600 124.429 120.500 0.549 0.000 2.771 284 R HA 0.176 4.516 4.340 0.001 0.000 0.274 284 R C -1.152 175.473 176.300 0.541 0.000 0.987 284 R CA -0.690 55.694 56.100 0.474 0.000 0.908 284 R CB 1.314 31.715 30.300 0.168 0.000 1.213 284 R HN 0.716 nan 8.270 nan 0.000 0.468 285 W N 4.275 125.599 121.300 0.040 0.000 2.358 285 W HA 0.321 4.982 4.660 0.000 0.000 0.307 285 W C -1.420 175.119 176.519 0.034 0.000 1.203 285 W CA -0.313 56.836 57.345 -0.326 0.000 1.279 285 W CB 0.399 29.503 29.460 -0.593 0.000 1.264 285 W HN 0.361 nan 8.180 nan 0.000 0.474 286 F N 6.144 125.769 119.950 -0.541 0.000 2.422 286 F HA 0.473 5.001 4.527 0.001 0.000 0.333 286 F C 0.265 175.889 175.800 -0.294 0.000 1.095 286 F CA -0.637 57.214 58.000 -0.248 0.000 1.038 286 F CB 1.310 40.115 39.000 -0.325 0.000 1.156 286 F HN 0.033 nan 8.300 nan 0.000 0.483 287 I N 4.807 125.514 120.570 0.229 0.000 2.439 287 I HA 0.230 4.401 4.170 0.001 0.000 0.285 287 I C -1.332 175.007 176.117 0.369 0.000 1.021 287 I CA -0.925 60.509 61.300 0.224 0.000 1.091 287 I CB 1.802 39.929 38.000 0.211 0.000 1.242 287 I HN 0.276 nan 8.210 nan 0.000 0.439 288 L N 7.175 128.584 121.223 0.310 0.000 2.260 288 L HA 0.656 4.997 4.340 0.001 0.000 0.289 288 L C -0.286 176.671 176.870 0.146 0.000 1.057 288 L CA 0.712 55.712 54.840 0.267 0.000 0.811 288 L CB 1.077 43.280 42.059 0.239 0.000 1.184 288 L HN 0.652 nan 8.230 nan 0.000 0.429 289 T N 2.581 117.254 114.554 0.199 0.000 2.885 289 T HA 0.353 4.703 4.350 0.001 0.000 0.322 289 T C -0.886 173.917 174.700 0.171 0.000 1.387 289 T CA -0.331 61.840 62.100 0.118 0.000 1.041 289 T CB 0.837 69.740 68.868 0.059 0.000 1.287 289 T HN 0.637 nan 8.240 nan 0.000 0.491 290 D N 2.260 122.713 120.400 0.089 0.000 2.837 290 D HA -0.166 4.474 4.640 0.001 0.000 0.230 290 D C 0.485 176.840 176.300 0.092 0.000 1.152 290 D CA 1.658 55.716 54.000 0.097 0.000 0.736 290 D CB -1.312 39.571 40.800 0.138 0.000 1.084 290 D HN 0.834 nan 8.370 nan 0.000 0.429 291 N N -1.557 117.186 118.700 0.071 0.000 2.725 291 N HA -0.233 4.507 4.740 0.001 0.000 0.249 291 N C -1.364 174.169 175.510 0.038 0.000 1.103 291 N CA 1.334 54.420 53.050 0.061 0.000 0.707 291 N CB -1.130 37.399 38.487 0.069 0.000 1.043 291 N HN 0.546 nan 8.380 nan 0.000 0.553 292 C N -0.092 119.241 119.300 0.054 0.000 2.626 292 C HA 0.613 5.073 4.460 0.001 0.000 0.310 292 C C -0.252 174.733 174.990 -0.008 0.000 1.191 292 C CA -1.152 57.825 59.018 -0.069 0.000 1.517 292 C CB 1.381 28.975 27.740 -0.243 0.000 2.102 292 C HN 0.341 nan 8.230 nan 0.000 0.479 293 L N 3.553 124.724 121.223 -0.085 0.000 2.264 293 L HA 0.461 4.801 4.340 0.001 0.000 0.287 293 L C -0.900 175.943 176.870 -0.045 0.000 1.039 293 L CA -0.035 54.857 54.840 0.087 0.000 0.829 293 L CB -0.313 41.825 42.059 0.132 0.000 1.211 293 L HN 0.609 nan 8.230 nan 0.000 0.427 294 Y N 5.066 125.398 120.300 0.054 0.000 2.326 294 Y HA 0.466 5.016 4.550 0.000 0.000 0.337 294 Y C -0.288 175.452 175.900 -0.267 0.000 1.023 294 Y CA -0.478 57.526 58.100 -0.161 0.000 1.143 294 Y CB 0.849 39.268 38.460 -0.069 0.000 1.183 294 Y HN 0.558 nan 8.280 nan 0.000 0.485 295 Y N 0.431 120.375 120.300 -0.592 0.000 2.485 295 Y HA 0.843 5.393 4.550 0.001 0.000 0.345 295 Y C -1.796 173.711 175.900 -0.655 0.000 0.998 295 Y CA -2.257 55.356 58.100 -0.812 0.000 1.059 295 Y CB 1.286 38.860 38.460 -1.475 0.000 1.234 295 Y HN 0.373 nan 8.280 nan 0.000 0.461 296 F N 0.965 120.853 119.950 -0.104 0.000 2.576 296 F HA 0.358 4.886 4.527 0.000 0.000 0.313 296 F C 1.168 176.989 175.800 0.034 0.000 1.078 296 F CA -1.010 56.978 58.000 -0.019 0.000 0.921 296 F CB 2.480 41.534 39.000 0.091 0.000 1.232 296 F HN 0.778 nan 8.300 nan 0.000 0.459 297 E N 1.450 121.721 120.200 0.119 0.000 2.028 297 E HA -0.119 4.231 4.350 0.001 0.000 0.191 297 E C -0.662 175.854 176.600 -0.140 0.000 0.988 297 E CA 1.445 57.778 56.400 -0.111 0.000 0.799 297 E CB 0.194 29.665 29.700 -0.383 0.000 0.755 297 E HN 0.524 nan 8.360 nan 0.000 0.447 298 Y N -0.680 119.787 120.300 0.277 0.000 2.485 298 Y HA 0.155 4.706 4.550 0.001 0.000 0.345 298 Y C 1.333 177.275 175.900 0.070 0.000 0.998 298 Y CA -0.432 57.800 58.100 0.221 0.000 1.059 298 Y CB 1.627 40.169 38.460 0.136 0.000 1.234 298 Y HN -0.051 nan 8.280 nan 0.000 0.461 299 T N -3.975 110.625 114.554 0.076 0.000 2.897 299 T HA -0.184 4.166 4.350 0.001 0.000 0.271 299 T C 1.288 175.827 174.700 -0.269 0.000 1.084 299 T CA 1.934 63.793 62.100 -0.401 0.000 1.123 299 T CB -0.612 67.884 68.868 -0.621 0.000 0.865 299 T HN 0.797 nan 8.240 nan 0.000 0.496 300 T N -1.635 112.883 114.554 -0.060 0.000 3.081 300 T HA 0.135 4.485 4.350 0.001 0.000 0.255 300 T C 0.230 174.940 174.700 0.016 0.000 1.113 300 T CA -0.371 61.701 62.100 -0.047 0.000 1.082 300 T CB -0.281 68.568 68.868 -0.031 0.000 0.939 300 T HN 0.217 nan 8.240 nan 0.000 0.506 301 D N 2.883 123.345 120.400 0.104 0.000 2.458 301 D HA 0.066 4.707 4.640 0.001 0.000 0.243 301 D C 1.392 177.776 176.300 0.139 0.000 1.146 301 D CA -0.031 54.078 54.000 0.182 0.000 0.877 301 D CB 1.215 42.209 40.800 0.324 0.000 1.176 301 D HN 0.496 nan 8.370 nan 0.000 0.461 302 K N 1.807 122.282 120.400 0.125 0.000 2.103 302 K HA -0.053 4.268 4.320 0.001 0.000 0.204 302 K C 0.101 176.826 176.600 0.208 0.000 1.052 302 K CA 0.687 57.039 56.287 0.108 0.000 0.945 302 K CB 0.345 32.883 32.500 0.064 0.000 0.722 302 K HN 0.226 nan 8.250 nan 0.000 0.443 303 E N 2.410 122.738 120.200 0.214 0.000 2.179 303 E HA 0.338 4.689 4.350 0.001 0.000 0.275 303 E C -2.475 174.178 176.600 0.088 0.000 0.945 303 E CA -2.943 53.548 56.400 0.151 0.000 0.792 303 E CB 1.523 31.255 29.700 0.052 0.000 1.125 303 E HN 0.147 nan 8.360 nan 0.000 0.397 304 P HA 0.128 nan 4.420 nan 0.000 0.271 304 P C 0.482 177.458 177.300 -0.540 0.000 1.218 304 P CA -0.205 62.361 63.100 -0.889 0.000 0.780 304 P CB 1.102 32.295 31.700 -0.846 0.000 0.901 305 R N 2.281 122.416 120.500 -0.610 0.000 2.148 305 R HA 0.121 4.461 4.340 0.001 0.000 0.227 305 R C 0.775 176.666 176.300 -0.682 0.000 1.103 305 R CA 1.505 57.327 56.100 -0.463 0.000 0.983 305 R CB -0.583 29.547 30.300 -0.283 0.000 0.874 305 R HN 0.744 nan 8.270 nan 0.000 0.451 306 G N -1.263 106.793 108.800 -1.240 0.000 2.601 306 G HA2 0.530 4.490 3.960 0.001 0.000 0.291 306 G HA3 0.530 4.490 3.960 0.001 0.000 0.291 306 G C -1.639 172.689 174.900 -0.952 0.000 1.456 306 G CA -0.783 43.647 45.100 -1.117 0.000 0.804 306 G HN 0.064 nan 8.290 nan 0.000 0.499 307 I N 0.484 120.753 120.570 -0.502 0.000 2.534 307 I HA 0.421 4.591 4.170 0.001 0.000 0.288 307 I C -0.802 175.127 176.117 -0.315 0.000 1.077 307 I CA -0.651 60.358 61.300 -0.486 0.000 1.051 307 I CB 2.347 40.029 38.000 -0.530 0.000 1.234 307 I HN 0.256 nan 8.210 nan 0.000 0.425 308 I N 7.164 127.546 120.570 -0.314 0.000 2.405 308 I HA 0.354 4.525 4.170 0.001 0.000 0.280 308 I C -2.452 173.525 176.117 -0.233 0.000 1.027 308 I CA -1.952 59.171 61.300 -0.294 0.000 1.161 308 I CB 1.181 38.896 38.000 -0.474 0.000 1.300 308 I HN 0.192 nan 8.210 nan 0.000 0.463 309 P HA 0.119 nan 4.420 nan 0.000 0.267 309 P C 0.555 177.813 177.300 -0.071 0.000 1.205 309 P CA 0.003 63.036 63.100 -0.111 0.000 0.765 309 P CB 0.739 32.395 31.700 -0.073 0.000 0.828 310 L N 1.123 122.322 121.223 -0.040 0.000 2.558 310 L HA 0.074 4.415 4.340 0.001 0.000 0.225 310 L C 1.099 177.970 176.870 0.003 0.000 1.128 310 L CA 0.234 55.066 54.840 -0.012 0.000 0.868 310 L CB -0.408 41.659 42.059 0.013 0.000 1.006 310 L HN 0.384 nan 8.230 nan 0.000 0.454 311 E N 1.707 121.910 120.200 0.005 0.000 2.585 311 E HA -0.143 4.207 4.350 0.001 0.000 0.252 311 E C 0.421 177.028 176.600 0.012 0.000 0.981 311 E CA 0.466 56.876 56.400 0.015 0.000 0.943 311 E CB 0.001 29.710 29.700 0.016 0.000 0.923 311 E HN 0.172 nan 8.360 nan 0.000 0.486 312 N N 2.230 120.936 118.700 0.010 0.000 2.979 312 N HA -0.192 4.549 4.740 0.001 0.000 0.234 312 N C -0.867 174.625 175.510 -0.030 0.000 0.938 312 N CA 0.840 53.892 53.050 0.003 0.000 0.961 312 N CB -1.357 37.148 38.487 0.030 0.000 1.089 312 N HN 0.394 nan 8.380 nan 0.000 0.576 313 L N 0.511 121.709 121.223 -0.042 0.000 2.352 313 L HA 0.556 4.896 4.340 0.001 0.000 0.269 313 L C 0.608 177.389 176.870 -0.147 0.000 1.034 313 L CA -0.381 54.403 54.840 -0.094 0.000 0.806 313 L CB 1.729 43.771 42.059 -0.029 0.000 1.244 313 L HN -0.095 nan 8.230 nan 0.000 0.447 314 S N 0.932 116.446 115.700 -0.311 0.000 2.599 314 S HA 0.664 5.134 4.470 0.001 0.000 0.294 314 S C -0.550 174.020 174.600 -0.050 0.000 1.094 314 S CA -0.594 57.450 58.200 -0.261 0.000 0.931 314 S CB 2.151 65.090 63.200 -0.436 0.000 1.093 314 S HN 0.314 nan 8.310 nan 0.000 0.488 315 I N 2.441 123.074 120.570 0.104 0.000 2.392 315 I HA 0.536 4.707 4.170 0.001 0.000 0.295 315 I C 0.107 176.415 176.117 0.318 0.000 0.985 315 I CA -0.655 60.778 61.300 0.223 0.000 1.221 315 I CB 1.237 39.258 38.000 0.035 0.000 1.366 315 I HN 0.549 nan 8.210 nan 0.000 0.467 316 R N 4.304 125.009 120.500 0.342 0.000 2.628 316 R HA 0.530 4.870 4.340 0.001 0.000 0.288 316 R C -1.152 175.258 176.300 0.184 0.000 0.980 316 R CA -0.861 55.358 56.100 0.198 0.000 0.891 316 R CB 1.691 32.030 30.300 0.066 0.000 1.188 316 R HN 0.503 nan 8.270 nan 0.000 0.450 317 E N 1.839 122.122 120.200 0.139 0.000 2.398 317 E HA 0.241 4.592 4.350 0.001 0.000 0.263 317 E C -0.007 176.649 176.600 0.094 0.000 1.046 317 E CA -0.425 56.062 56.400 0.145 0.000 0.908 317 E CB 1.571 31.333 29.700 0.103 0.000 0.963 317 E HN 0.492 nan 8.360 nan 0.000 0.431 318 V N -0.784 119.186 119.914 0.094 0.000 3.007 318 V HA 0.445 4.565 4.120 0.001 0.000 0.311 318 V C -0.579 175.545 176.094 0.049 0.000 1.120 318 V CA -1.097 61.236 62.300 0.055 0.000 0.980 318 V CB 1.910 33.761 31.823 0.047 0.000 1.033 318 V HN 0.735 nan 8.190 nan 0.000 0.429 319 E N 1.233 121.453 120.200 0.033 0.000 2.266 319 E HA 0.501 4.851 4.350 0.001 0.000 0.277 319 E C -1.348 175.271 176.600 0.031 0.000 1.018 319 E CA -0.434 55.980 56.400 0.024 0.000 0.840 319 E CB 1.705 31.414 29.700 0.015 0.000 1.082 319 E HN 0.960 nan 8.360 nan 0.000 0.395 320 D N 3.083 123.496 120.400 0.023 0.000 2.481 320 D HA 0.282 4.922 4.640 0.001 0.000 0.244 320 D C -1.633 174.672 176.300 0.009 0.000 1.057 320 D CA -1.885 52.141 54.000 0.042 0.000 0.848 320 D CB 1.585 42.421 40.800 0.059 0.000 1.388 320 D HN 0.239 nan 8.370 nan 0.000 0.475 321 P HA 0.004 nan 4.420 nan 0.000 0.225 321 P C 0.776 178.063 177.300 -0.021 0.000 1.156 321 P CA 0.745 63.849 63.100 0.007 0.000 0.787 321 P CB 0.585 32.299 31.700 0.024 0.000 0.802 322 R N -0.988 119.487 120.500 -0.042 0.000 2.140 322 R HA 0.169 4.509 4.340 0.001 0.000 0.200 322 R C 0.484 176.645 176.300 -0.231 0.000 1.069 322 R CA 0.352 56.382 56.100 -0.116 0.000 1.088 322 R CB 0.220 30.456 30.300 -0.108 0.000 1.012 322 R HN 0.017 nan 8.270 nan 0.000 0.500 323 K N 1.738 121.930 120.400 -0.347 0.000 2.156 323 K HA 0.402 4.722 4.320 0.001 0.000 0.254 323 K C -2.477 173.953 176.600 -0.283 0.000 0.950 323 K CA -2.295 53.704 56.287 -0.479 0.000 0.849 323 K CB 1.654 33.524 32.500 -1.050 0.000 1.100 323 K HN -0.033 nan 8.250 nan 0.000 0.434 324 P HA 0.275 nan 4.420 nan 0.000 0.280 324 P C -1.043 176.199 177.300 -0.097 0.000 1.272 324 P CA -0.537 62.490 63.100 -0.122 0.000 0.819 324 P CB 0.278 31.923 31.700 -0.091 0.000 1.122 325 N N -2.521 116.160 118.700 -0.032 0.000 2.714 325 N HA -0.133 4.607 4.740 0.001 0.000 0.253 325 N C -0.694 174.835 175.510 0.032 0.000 1.024 325 N CA 0.070 53.133 53.050 0.021 0.000 0.726 325 N CB -2.181 36.325 38.487 0.031 0.000 0.908 325 N HN 0.368 nan 8.380 nan 0.000 0.542 326 C N 1.143 120.460 119.300 0.028 0.000 2.358 326 C HA 0.812 5.273 4.460 0.001 0.000 0.342 326 C C 0.363 175.429 174.990 0.126 0.000 1.234 326 C CA -0.693 58.328 59.018 0.004 0.000 1.969 326 C CB -0.468 27.284 27.740 0.019 0.000 2.346 326 C HN 0.493 nan 8.230 nan 0.000 0.525 327 F N -0.065 119.911 119.950 0.042 0.000 2.629 327 F HA 0.792 5.320 4.527 0.001 0.000 0.316 327 F C -0.702 175.138 175.800 0.066 0.000 1.081 327 F CA -1.117 56.912 58.000 0.048 0.000 0.954 327 F CB 1.012 40.038 39.000 0.042 0.000 1.337 327 F HN 0.430 nan 8.300 nan 0.000 0.474 328 E N 1.835 122.225 120.200 0.318 0.000 2.222 328 E HA 0.526 4.877 4.350 0.001 0.000 0.267 328 E C -1.453 175.392 176.600 0.409 0.000 0.884 328 E CA -0.892 55.654 56.400 0.243 0.000 0.764 328 E CB 2.832 32.612 29.700 0.134 0.000 1.169 328 E HN 0.578 nan 8.360 nan 0.000 0.413 329 L N 4.037 125.482 121.223 0.369 0.000 2.292 329 L HA 0.497 4.837 4.340 0.001 0.000 0.284 329 L C -0.604 176.514 176.870 0.413 0.000 1.065 329 L CA -0.658 54.398 54.840 0.360 0.000 0.806 329 L CB 0.069 42.281 42.059 0.254 0.000 1.175 329 L HN 0.586 nan 8.230 nan 0.000 0.431 330 Y N 0.865 121.251 120.300 0.143 0.000 2.609 330 Y HA 0.420 4.970 4.550 0.001 0.000 0.336 330 Y C -1.055 174.908 175.900 0.106 0.000 1.129 330 Y CA -1.311 56.861 58.100 0.121 0.000 1.040 330 Y CB 1.399 39.915 38.460 0.092 0.000 1.310 330 Y HN 0.417 nan 8.280 nan 0.000 0.460 331 N N 4.093 122.821 118.700 0.047 0.000 2.500 331 N HA 0.273 5.014 4.740 0.001 0.000 0.236 331 N C -1.982 173.531 175.510 0.004 0.000 1.022 331 N CA -2.348 50.686 53.050 -0.027 0.000 0.935 331 N CB 1.464 40.019 38.487 0.113 0.000 1.147 331 N HN 0.596 nan 8.380 nan 0.000 0.512 332 P HA -0.028 nan 4.420 nan 0.000 0.223 332 P C 0.652 177.954 177.300 0.004 0.000 1.151 332 P CA 0.813 63.921 63.100 0.012 0.000 0.787 332 P CB 0.440 32.093 31.700 -0.079 0.000 0.788 333 S N -1.427 114.225 115.700 -0.079 0.000 2.527 333 S HA -0.001 4.469 4.470 0.001 0.000 0.222 333 S C 0.706 175.010 174.600 -0.493 0.000 0.985 333 S CA 0.392 58.439 58.200 -0.255 0.000 0.921 333 S CB -0.490 62.534 63.200 -0.293 0.000 0.772 333 S HN 0.350 nan 8.310 nan 0.000 0.529 334 H N 1.056 120.154 119.070 0.047 0.000 2.597 334 H HA 0.250 4.806 4.556 0.001 0.000 0.225 334 H C -0.372 174.995 175.328 0.065 0.000 1.422 334 H CA -0.452 55.624 56.048 0.048 0.000 1.335 334 H CB 0.112 29.896 29.762 0.037 0.000 1.783 334 H HN 0.206 nan 8.280 nan 0.000 0.513 335 K N 0.534 121.014 120.400 0.132 0.000 2.504 335 K HA 0.020 4.341 4.320 0.001 0.000 0.278 335 K C 1.082 177.740 176.600 0.096 0.000 1.025 335 K CA 1.471 57.827 56.287 0.114 0.000 1.093 335 K CB 0.154 32.700 32.500 0.076 0.000 0.873 335 K HN 0.829 nan 8.250 nan 0.000 0.483 336 G N 2.636 111.485 108.800 0.083 0.000 2.184 336 G HA2 -0.233 3.728 3.960 0.001 0.000 0.264 336 G HA3 -0.233 3.728 3.960 0.001 0.000 0.264 336 G C -0.210 174.718 174.900 0.048 0.000 0.975 336 G CA 0.142 45.272 45.100 0.050 0.000 0.642 336 G HN 0.608 nan 8.290 nan 0.000 0.536 337 Q N 0.064 119.909 119.800 0.074 0.000 2.222 337 Q HA 0.565 4.905 4.340 0.001 0.000 0.252 337 Q C 0.510 176.540 176.000 0.049 0.000 0.926 337 Q CA -0.712 55.122 55.803 0.051 0.000 0.899 337 Q CB 2.123 30.890 28.738 0.048 0.000 1.250 337 Q HN 0.207 nan 8.270 nan 0.000 0.441 338 V N 3.301 123.229 119.914 0.024 0.000 2.529 338 V HA 0.007 4.128 4.120 0.001 0.000 0.292 338 V C 0.791 176.919 176.094 0.057 0.000 1.028 338 V CA 0.118 62.437 62.300 0.033 0.000 1.074 338 V CB -0.125 31.707 31.823 0.015 0.000 0.958 338 V HN 0.579 nan 8.190 nan 0.000 0.481 339 I N 5.187 125.822 120.570 0.107 0.000 2.618 339 I HA 0.072 4.242 4.170 0.001 0.000 0.284 339 I C 0.907 177.100 176.117 0.127 0.000 1.146 339 I CA 0.251 61.638 61.300 0.145 0.000 1.425 339 I CB 0.196 38.358 38.000 0.269 0.000 1.383 339 I HN 0.578 nan 8.210 nan 0.000 0.562 340 K N 6.196 126.639 120.400 0.072 0.000 2.402 340 K HA 0.479 4.800 4.320 0.001 0.000 0.285 340 K C -0.581 176.046 176.600 0.046 0.000 1.054 340 K CA 0.014 56.327 56.287 0.043 0.000 1.001 340 K CB 0.344 32.850 32.500 0.009 0.000 0.946 340 K HN 0.793 nan 8.250 nan 0.000 0.473 341 A N 3.119 125.971 122.820 0.053 0.000 2.586 341 A HA 0.508 4.829 4.320 0.001 0.000 0.290 341 A C -1.343 176.253 177.584 0.019 0.000 1.086 341 A CA -0.862 51.191 52.037 0.026 0.000 0.665 341 A CB 0.620 19.670 19.000 0.085 0.000 1.279 341 A HN 0.900 nan 8.150 nan 0.000 0.423 342 C N 0.315 119.597 119.300 -0.031 0.000 2.561 342 C HA 0.999 5.460 4.460 0.001 0.000 0.319 342 C C -0.694 174.257 174.990 -0.066 0.000 1.198 342 C CA -0.803 58.191 59.018 -0.040 0.000 1.665 342 C CB 0.921 28.622 27.740 -0.065 0.000 2.258 342 C HN 1.259 nan 8.230 nan 0.000 0.493 343 K N 0.792 121.166 120.400 -0.043 0.000 2.532 343 K HA 0.731 5.051 4.320 0.001 0.000 0.265 343 K C -0.865 175.701 176.600 -0.057 0.000 0.948 343 K CA -0.248 56.004 56.287 -0.058 0.000 0.842 343 K CB 1.689 34.221 32.500 0.053 0.000 1.392 343 K HN 0.867 nan 8.250 nan 0.000 0.436 344 T N -0.595 113.911 114.554 -0.081 0.000 2.795 344 T HA 0.289 4.640 4.350 0.001 0.000 0.282 344 T C -0.126 174.561 174.700 -0.022 0.000 0.980 344 T CA -0.807 61.262 62.100 -0.052 0.000 1.012 344 T CB 1.158 69.987 68.868 -0.066 0.000 0.936 344 T HN 0.503 nan 8.240 nan 0.000 0.457 345 E N 1.626 121.821 120.200 -0.010 0.000 2.369 345 E HA 0.371 4.721 4.350 0.001 0.000 0.255 345 E C 1.561 178.162 176.600 0.002 0.000 1.172 345 E CA -0.222 56.178 56.400 0.001 0.000 0.932 345 E CB 0.718 30.418 29.700 0.001 0.000 1.040 345 E HN 0.827 nan 8.360 nan 0.000 0.454 346 A N 1.603 124.427 122.820 0.007 0.000 1.940 346 A HA -0.227 4.093 4.320 0.001 0.000 0.219 346 A C 1.385 178.976 177.584 0.012 0.000 1.176 346 A CA 2.228 54.272 52.037 0.012 0.000 0.631 346 A CB -0.524 18.484 19.000 0.014 0.000 0.814 346 A HN 0.618 nan 8.150 nan 0.000 0.446 347 D N -2.415 117.989 120.400 0.008 0.000 2.349 347 D HA 0.272 4.913 4.640 0.001 0.000 0.224 347 D C 1.181 177.485 176.300 0.007 0.000 1.029 347 D CA 1.117 55.121 54.000 0.008 0.000 0.879 347 D CB -0.458 40.346 40.800 0.006 0.000 0.906 347 D HN 0.830 nan 8.370 nan 0.000 0.528 348 G N 0.175 108.978 108.800 0.004 0.000 2.213 348 G HA2 -0.303 3.658 3.960 0.001 0.000 0.236 348 G HA3 -0.303 3.658 3.960 0.001 0.000 0.236 348 G C 0.319 175.217 174.900 -0.005 0.000 0.991 348 G CA -0.175 44.926 45.100 0.001 0.000 0.629 348 G HN 0.437 nan 8.290 nan 0.000 0.517 349 R N 0.498 120.996 120.500 -0.004 0.000 2.484 349 R HA 0.372 4.713 4.340 0.001 0.000 0.293 349 R C 0.297 176.590 176.300 -0.012 0.000 1.023 349 R CA -0.002 56.094 56.100 -0.006 0.000 1.037 349 R CB 0.974 31.272 30.300 -0.004 0.000 0.951 349 R HN 0.108 nan 8.270 nan 0.000 0.418 350 V N 5.581 125.485 119.914 -0.016 0.000 2.432 350 V HA 0.204 4.324 4.120 0.001 0.000 0.271 350 V C 0.532 176.616 176.094 -0.016 0.000 1.046 350 V CA -0.199 62.087 62.300 -0.023 0.000 0.945 350 V CB 0.944 32.749 31.823 -0.029 0.000 0.992 350 V HN 0.594 nan 8.190 nan 0.000 0.471 351 V N 2.019 121.925 119.914 -0.013 0.000 3.156 351 V HA 0.684 4.805 4.120 0.001 0.000 0.311 351 V C -0.366 175.730 176.094 0.003 0.000 1.208 351 V CA -1.146 61.152 62.300 -0.004 0.000 1.063 351 V CB 2.011 33.834 31.823 0.001 0.000 1.098 351 V HN 0.734 nan 8.190 nan 0.000 0.452 352 E N 0.946 121.153 120.200 0.011 0.000 2.366 352 E HA 0.490 4.841 4.350 0.001 0.000 0.266 352 E C 0.438 177.070 176.600 0.053 0.000 1.051 352 E CA 0.129 56.544 56.400 0.025 0.000 0.884 352 E CB 1.125 30.836 29.700 0.018 0.000 1.006 352 E HN 1.087 nan 8.360 nan 0.000 0.417 353 G N 1.450 110.307 108.800 0.095 0.000 2.569 353 G HA2 -0.015 3.946 3.960 0.001 0.000 0.249 353 G HA3 -0.015 3.946 3.960 0.001 0.000 0.249 353 G C 0.192 175.163 174.900 0.119 0.000 1.216 353 G CA -0.444 44.758 45.100 0.170 0.000 0.845 353 G HN 0.569 nan 8.290 nan 0.000 0.568 354 N N -0.345 118.414 118.700 0.098 0.000 2.338 354 N HA 0.059 4.799 4.740 0.001 0.000 0.251 354 N C -0.407 175.026 175.510 -0.128 0.000 1.199 354 N CA -0.130 52.903 53.050 -0.028 0.000 0.879 354 N CB 0.442 38.879 38.487 -0.083 0.000 1.159 354 N HN 0.526 nan 8.380 nan 0.000 0.514 355 H N 0.465 119.416 119.070 -0.198 0.000 2.562 355 H HA 0.164 4.721 4.556 0.001 0.000 0.314 355 H C 1.150 176.364 175.328 -0.191 0.000 1.079 355 H CA -0.241 55.592 56.048 -0.358 0.000 1.349 355 H CB 2.439 31.623 29.762 -0.962 0.000 1.432 355 H HN -0.183 nan 8.280 nan 0.000 0.479 356 V N 3.958 123.832 119.914 -0.067 0.000 2.535 356 V HA -0.091 4.030 4.120 0.001 0.000 0.246 356 V C 0.907 177.029 176.094 0.047 0.000 1.045 356 V CA 0.869 63.170 62.300 0.002 0.000 1.058 356 V CB 0.218 32.032 31.823 -0.016 0.000 0.689 356 V HN 0.549 nan 8.190 nan 0.000 0.461 357 V N -3.832 116.075 119.914 -0.011 0.000 3.007 357 V HA 0.615 4.735 4.120 0.001 0.000 0.311 357 V C -1.434 174.632 176.094 -0.047 0.000 1.120 357 V CA -1.158 61.174 62.300 0.054 0.000 0.980 357 V CB 1.938 33.791 31.823 0.050 0.000 1.033 357 V HN 0.133 nan 8.190 nan 0.000 0.429 358 Y N 1.852 122.204 120.300 0.086 0.000 2.491 358 Y HA 0.604 5.154 4.550 0.001 0.000 0.334 358 Y C 0.605 176.462 175.900 -0.071 0.000 0.969 358 Y CA -0.300 57.789 58.100 -0.017 0.000 1.241 358 Y CB 1.328 39.703 38.460 -0.142 0.000 1.105 358 Y HN 0.702 nan 8.280 nan 0.000 0.503 359 R N 4.440 124.923 120.500 -0.028 0.000 2.254 359 R HA 0.603 4.943 4.340 0.001 0.000 0.318 359 R C -1.229 174.986 176.300 -0.143 0.000 1.031 359 R CA -0.141 55.906 56.100 -0.090 0.000 0.905 359 R CB 0.398 30.651 30.300 -0.079 0.000 1.050 359 R HN 0.703 nan 8.270 nan 0.000 0.456 360 I N 1.969 122.358 120.570 -0.302 0.000 2.569 360 I HA 0.225 4.396 4.170 0.001 0.000 0.296 360 I C -0.450 175.452 176.117 -0.358 0.000 1.028 360 I CA -0.704 60.338 61.300 -0.429 0.000 1.082 360 I CB 2.302 39.706 38.000 -0.994 0.000 1.264 360 I HN 0.516 nan 8.210 nan 0.000 0.429 361 S N 4.241 119.842 115.700 -0.164 0.000 2.552 361 S HA 0.788 5.258 4.470 0.001 0.000 0.314 361 S C -0.498 173.988 174.600 -0.189 0.000 1.099 361 S CA -0.467 57.607 58.200 -0.209 0.000 1.070 361 S CB 1.190 64.170 63.200 -0.366 0.000 0.998 361 S HN 0.678 nan 8.310 nan 0.000 0.474 362 A N 5.726 128.479 122.820 -0.112 0.000 2.302 362 A HA 0.672 4.992 4.320 0.001 0.000 0.285 362 A C -1.820 175.767 177.584 0.006 0.000 1.105 362 A CA -1.634 50.390 52.037 -0.022 0.000 0.816 362 A CB 0.009 19.076 19.000 0.112 0.000 1.067 362 A HN 0.664 nan 8.150 nan 0.000 0.489 363 P HA -0.050 nan 4.420 nan 0.000 0.218 363 P C 0.353 177.679 177.300 0.044 0.000 1.149 363 P CA 1.748 64.880 63.100 0.052 0.000 0.817 363 P CB 0.135 31.901 31.700 0.109 0.000 0.785 364 S N -4.626 111.116 115.700 0.069 0.000 2.627 364 S HA 0.504 4.975 4.470 0.001 0.000 0.283 364 S C -2.472 172.167 174.600 0.064 0.000 1.127 364 S CA -1.715 56.519 58.200 0.056 0.000 0.863 364 S CB 1.665 64.901 63.200 0.060 0.000 1.121 364 S HN -0.280 nan 8.310 nan 0.000 0.479 365 P HA -0.055 nan 4.420 nan 0.000 0.215 365 P C 0.965 178.297 177.300 0.053 0.000 1.153 365 P CA 1.348 64.477 63.100 0.049 0.000 0.853 365 P CB 0.004 31.723 31.700 0.031 0.000 0.788 366 E N -0.086 120.140 120.200 0.043 0.000 2.058 366 E HA -0.208 4.143 4.350 0.001 0.000 0.194 366 E C 1.996 178.627 176.600 0.052 0.000 0.997 366 E CA 1.372 57.790 56.400 0.030 0.000 0.801 366 E CB -0.720 28.993 29.700 0.022 0.000 0.746 366 E HN 0.393 nan 8.360 nan 0.000 0.450 367 E N 0.405 120.667 120.200 0.103 0.000 2.106 367 E HA -0.183 4.168 4.350 0.001 0.000 0.192 367 E C 1.947 178.722 176.600 0.291 0.000 0.984 367 E CA 0.902 57.416 56.400 0.191 0.000 0.806 367 E CB -0.023 29.827 29.700 0.251 0.000 0.750 367 E HN 0.098 nan 8.360 nan 0.000 0.458 368 K N 0.919 121.455 120.400 0.227 0.000 2.020 368 K HA -0.251 4.070 4.320 0.001 0.000 0.212 368 K C 1.921 178.604 176.600 0.137 0.000 1.050 368 K CA 1.451 57.890 56.287 0.253 0.000 0.929 368 K CB 0.074 32.694 32.500 0.199 0.000 0.714 368 K HN -0.014 nan 8.250 nan 0.000 0.443 369 E N 0.958 121.192 120.200 0.056 0.000 2.058 369 E HA -0.203 4.148 4.350 0.001 0.000 0.194 369 E C 1.989 178.543 176.600 -0.076 0.000 0.997 369 E CA 1.423 57.806 56.400 -0.028 0.000 0.801 369 E CB -0.183 29.494 29.700 -0.037 0.000 0.746 369 E HN 0.458 nan 8.360 nan 0.000 0.450 370 E N -0.476 119.683 120.200 -0.068 0.000 2.085 370 E HA -0.202 4.148 4.350 0.001 0.000 0.194 370 E C 2.051 178.520 176.600 -0.218 0.000 0.994 370 E CA 1.145 57.442 56.400 -0.171 0.000 0.801 370 E CB -0.266 29.311 29.700 -0.204 0.000 0.743 370 E HN 0.337 nan 8.360 nan 0.000 0.453 371 W N 0.555 121.780 121.300 -0.125 0.000 2.381 371 W HA -0.089 4.572 4.660 0.000 0.000 0.301 371 W C 2.397 178.737 176.519 -0.299 0.000 1.205 371 W CA 0.798 58.051 57.345 -0.153 0.000 1.285 371 W CB -0.150 29.288 29.460 -0.037 0.000 1.133 371 W HN 0.035 nan 8.180 nan 0.000 0.521 372 M N -0.072 119.405 119.600 -0.205 0.000 2.132 372 M HA -0.201 4.279 4.480 0.001 0.000 0.263 372 M C 1.922 178.092 176.300 -0.215 0.000 1.065 372 M CA 1.674 56.753 55.300 -0.368 0.000 1.122 372 M CB -0.572 31.789 32.600 -0.398 0.000 1.365 372 M HN -0.090 nan 8.290 nan 0.000 0.411 373 K N -0.100 120.177 120.400 -0.204 0.000 2.063 373 K HA -0.100 4.221 4.320 0.001 0.000 0.208 373 K C 2.117 178.596 176.600 -0.203 0.000 1.048 373 K CA 1.717 57.857 56.287 -0.245 0.000 0.928 373 K CB -0.158 32.148 32.500 -0.322 0.000 0.713 373 K HN 0.197 nan 8.250 nan 0.000 0.442 374 S N 1.095 116.681 115.700 -0.190 0.000 2.356 374 S HA -0.095 4.375 4.470 0.001 0.000 0.223 374 S C 1.994 176.553 174.600 -0.069 0.000 1.032 374 S CA 1.115 59.219 58.200 -0.158 0.000 1.005 374 S CB -0.216 62.827 63.200 -0.261 0.000 0.867 374 S HN 0.191 nan 8.310 nan 0.000 0.449 375 I N 1.319 121.868 120.570 -0.036 0.000 2.202 375 I HA -0.185 3.986 4.170 0.001 0.000 0.242 375 I C 2.451 178.575 176.117 0.011 0.000 1.091 375 I CA 1.147 62.453 61.300 0.011 0.000 1.368 375 I CB -0.272 37.736 38.000 0.013 0.000 1.058 375 I HN 0.190 nan 8.210 nan 0.000 0.410 376 K N 0.962 121.350 120.400 -0.020 0.000 2.009 376 K HA -0.210 4.110 4.320 0.001 0.000 0.210 376 K C 2.299 178.957 176.600 0.096 0.000 1.049 376 K CA 1.750 58.048 56.287 0.018 0.000 0.929 376 K CB -0.386 32.105 32.500 -0.015 0.000 0.714 376 K HN 0.317 nan 8.250 nan 0.000 0.440 377 A N 0.945 123.836 122.820 0.118 0.000 1.892 377 A HA -0.250 4.070 4.320 0.001 0.000 0.218 377 A C 2.232 180.023 177.584 0.345 0.000 1.188 377 A CA 2.341 54.548 52.037 0.284 0.000 0.631 377 A CB -0.888 18.293 19.000 0.303 0.000 0.822 377 A HN 0.343 nan 8.150 nan 0.000 0.447 378 S N -0.592 115.211 115.700 0.172 0.000 2.368 378 S HA -0.121 4.349 4.470 0.001 0.000 0.225 378 S C 1.891 176.620 174.600 0.215 0.000 1.030 378 S CA 1.524 59.811 58.200 0.145 0.000 0.999 378 S CB -0.512 62.700 63.200 0.020 0.000 0.844 378 S HN 0.486 nan 8.310 nan 0.000 0.459 379 I N 1.614 122.273 120.570 0.149 0.000 2.286 379 I HA -0.107 4.063 4.170 0.001 0.000 0.245 379 I C 2.738 178.936 176.117 0.135 0.000 1.104 379 I CA 1.296 62.666 61.300 0.117 0.000 1.397 379 I CB -0.416 37.624 38.000 0.067 0.000 1.072 379 I HN 0.468 nan 8.210 nan 0.000 0.417 380 S N 0.868 116.663 115.700 0.158 0.000 2.406 380 S HA -0.061 4.409 4.470 0.001 0.000 0.228 380 S C 1.842 176.519 174.600 0.129 0.000 1.020 380 S CA 0.617 58.897 58.200 0.134 0.000 0.965 380 S CB -0.143 63.143 63.200 0.144 0.000 0.798 380 S HN 0.405 nan 8.310 nan 0.000 0.488 381 R N 0.342 120.959 120.500 0.195 0.000 2.613 381 R HA 0.257 4.597 4.340 0.001 0.000 0.361 381 R C 0.566 176.929 176.300 0.105 0.000 1.072 381 R CA 0.312 56.447 56.100 0.058 0.000 1.089 381 R CB 0.081 30.284 30.300 -0.160 0.000 1.343 381 R HN 0.411 nan 8.270 nan 0.000 0.571 382 D N 1.970 122.513 120.400 0.238 0.000 2.116 382 D HA -0.113 4.528 4.640 0.001 0.000 0.193 382 D C -0.892 175.505 176.300 0.161 0.000 0.998 382 D CA 1.458 55.616 54.000 0.262 0.000 0.836 382 D CB -0.257 40.650 40.800 0.178 0.000 0.951 382 D HN 0.084 nan 8.370 nan 0.000 0.449 383 P HA -0.093 nan 4.420 nan 0.000 0.216 383 P C 1.249 178.601 177.300 0.087 0.000 1.150 383 P CA 0.832 63.981 63.100 0.083 0.000 0.837 383 P CB -0.191 31.551 31.700 0.069 0.000 0.786 384 F N -1.041 118.848 119.950 -0.102 0.000 2.128 384 F HA -0.155 4.373 4.527 0.001 0.000 0.295 384 F C 1.998 177.712 175.800 -0.143 0.000 1.100 384 F CA 1.294 59.180 58.000 -0.190 0.000 1.260 384 F CB -0.953 37.850 39.000 -0.328 0.000 1.009 384 F HN -0.172 nan 8.300 nan 0.000 0.476 385 Y N 0.490 120.693 120.300 -0.163 0.000 2.224 385 Y HA -0.210 4.340 4.550 0.001 0.000 0.289 385 Y C 2.565 178.354 175.900 -0.185 0.000 1.146 385 Y CA 1.544 59.511 58.100 -0.222 0.000 1.182 385 Y CB -1.185 37.266 38.460 -0.015 0.000 0.983 385 Y HN 0.145 nan 8.280 nan 0.000 0.524 386 D N -0.130 120.303 120.400 0.054 0.000 2.104 386 D HA -0.209 4.432 4.640 0.001 0.000 0.194 386 D C 2.299 178.572 176.300 -0.045 0.000 0.994 386 D CA 1.171 55.182 54.000 0.019 0.000 0.830 386 D CB -0.163 40.661 40.800 0.039 0.000 0.959 386 D HN 0.200 nan 8.370 nan 0.000 0.452 387 M N 0.310 119.854 119.600 -0.092 0.000 2.108 387 M HA -0.161 4.319 4.480 0.001 0.000 0.261 387 M C 2.363 178.570 176.300 -0.154 0.000 1.066 387 M CA 0.961 56.200 55.300 -0.103 0.000 1.107 387 M CB -0.586 31.972 32.600 -0.070 0.000 1.356 387 M HN 0.078 nan 8.290 nan 0.000 0.406 388 L N 0.096 121.143 121.223 -0.293 0.000 2.083 388 L HA -0.176 4.164 4.340 0.001 0.000 0.209 388 L C 2.603 179.420 176.870 -0.087 0.000 1.083 388 L CA 1.307 56.008 54.840 -0.233 0.000 0.752 388 L CB -0.596 41.230 42.059 -0.387 0.000 0.899 388 L HN 0.370 nan 8.230 nan 0.000 0.433 389 A N -0.977 121.803 122.820 -0.066 0.000 1.898 389 A HA -0.172 4.148 4.320 0.001 0.000 0.216 389 A C 2.276 179.845 177.584 -0.024 0.000 1.181 389 A CA 2.063 54.085 52.037 -0.025 0.000 0.620 389 A CB -0.847 18.149 19.000 -0.006 0.000 0.819 389 A HN 0.393 nan 8.150 nan 0.000 0.442 390 T N -0.478 114.056 114.554 -0.034 0.000 2.833 390 T HA -0.133 4.217 4.350 0.001 0.000 0.269 390 T C 2.022 176.695 174.700 -0.046 0.000 1.054 390 T CA 1.691 63.772 62.100 -0.032 0.000 1.135 390 T CB -0.181 68.668 68.868 -0.032 0.000 0.869 390 T HN 0.565 nan 8.240 nan 0.000 0.466 391 R N 1.457 121.919 120.500 -0.064 0.000 2.062 391 R HA 0.113 4.454 4.340 0.001 0.000 0.226 391 R C 2.225 178.500 176.300 -0.041 0.000 1.125 391 R CA 1.409 57.456 56.100 -0.087 0.000 0.966 391 R CB -0.237 29.975 30.300 -0.146 0.000 0.861 391 R HN 0.195 nan 8.270 nan 0.000 0.433 392 K N 0.035 120.430 120.400 -0.009 0.000 2.152 392 K HA -0.116 4.204 4.320 0.001 0.000 0.206 392 K C 2.153 178.757 176.600 0.006 0.000 1.048 392 K CA 1.654 57.950 56.287 0.016 0.000 0.933 392 K CB -0.081 32.434 32.500 0.025 0.000 0.721 392 K HN 0.194 nan 8.250 nan 0.000 0.447 393 R N 0.452 120.950 120.500 -0.004 0.000 2.152 393 R HA -0.047 4.293 4.340 0.001 0.000 0.232 393 R C 1.027 177.325 176.300 -0.003 0.000 1.117 393 R CA 0.854 56.952 56.100 -0.003 0.000 0.981 393 R CB -0.005 30.291 30.300 -0.006 0.000 0.870 393 R HN 0.128 nan 8.270 nan 0.000 0.451 394 R N 0.000 120.495 120.500 -0.009 0.000 2.786 394 R HA 0.000 4.340 4.340 0.001 0.000 0.208 394 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 394 R CB 0.000 30.288 30.300 -0.020 0.000 0.687 394 R HN 0.000 nan 8.270 nan 0.000 0.535