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 2h8g_1_B DATA FIRST_RESID 24 DATA SEQUENCE RPISSVVFVI AMQAEALPLV NKFGLSETTD SPLGKGLPWV LYHGVHKDLR DATA SEQUENCE INVVCPGRDA ALGIDSVGTV PASLITFASI QALKPDIIIN AGTCGGFKVK DATA SEQUENCE GANIGDVFLV SDVVFHDRRI PIPMFDLYGV GLRQAFSTPN LLKELNLKIG DATA SEQUENCE RLSTGDSLDM STQDETLIIA NDATLKDMEG AAVAYVADLL KIPVVFLKAV DATA SEQUENCE TDLVDGDKPT AEEFLQNLTV VTAALEGTAT KVINFINGRN LSDL 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 24 R HA 0.000 nan 4.340 nan 0.000 0.208 24 R C 0.000 176.284 176.300 -0.026 0.000 0.893 24 R CA 0.000 56.087 56.100 -0.022 0.000 0.921 24 R CB 0.000 30.285 30.300 -0.025 0.000 0.687 25 P HA 0.277 nan 4.420 nan 0.000 0.274 25 P C 0.052 177.326 177.300 -0.042 0.000 1.237 25 P CA -0.543 62.535 63.100 -0.035 0.000 0.793 25 P CB 0.809 32.485 31.700 -0.039 0.000 0.977 26 I N 1.169 121.710 120.570 -0.047 0.000 2.775 26 I HA -0.116 4.054 4.170 -0.000 0.000 0.290 26 I C 1.507 177.592 176.117 -0.054 0.000 1.203 26 I CA 0.774 62.038 61.300 -0.060 0.000 1.433 26 I CB 0.226 38.188 38.000 -0.064 0.000 1.354 26 I HN 0.502 nan 8.210 nan 0.000 0.579 27 S N 1.870 117.536 115.700 -0.057 0.000 2.679 27 S HA 0.146 4.616 4.470 -0.000 0.000 0.258 27 S C 0.361 174.933 174.600 -0.047 0.000 1.068 27 S CA -0.338 57.834 58.200 -0.046 0.000 1.115 27 S CB 0.658 63.834 63.200 -0.040 0.000 1.078 27 S HN 0.579 nan 8.310 nan 0.000 0.603 28 S N 0.775 116.438 115.700 -0.062 0.000 2.614 28 S HA 0.734 5.204 4.470 -0.000 0.000 0.288 28 S C -1.366 173.180 174.600 -0.090 0.000 1.137 28 S CA -0.399 57.764 58.200 -0.061 0.000 0.992 28 S CB 1.654 64.820 63.200 -0.056 0.000 1.026 28 S HN 0.286 nan 8.310 nan 0.000 0.486 29 V N 4.750 124.611 119.914 -0.088 0.000 2.656 29 V HA 0.636 4.756 4.120 -0.000 0.000 0.307 29 V C -0.675 175.350 176.094 -0.115 0.000 1.051 29 V CA -0.683 61.526 62.300 -0.151 0.000 0.893 29 V CB 1.978 33.679 31.823 -0.203 0.000 0.999 29 V HN 0.702 nan 8.190 nan 0.000 0.426 30 V N 4.741 124.557 119.914 -0.164 0.000 2.409 30 V HA 0.510 4.630 4.120 -0.000 0.000 0.291 30 V C -0.788 175.226 176.094 -0.134 0.000 1.020 30 V CA -0.464 61.793 62.300 -0.071 0.000 0.848 30 V CB 1.610 33.395 31.823 -0.062 0.000 0.990 30 V HN 0.675 nan 8.190 nan 0.000 0.430 31 F N 3.744 123.676 119.950 -0.029 0.000 2.410 31 F HA 0.511 5.038 4.527 0.000 0.000 0.349 31 F C 0.267 176.059 175.800 -0.013 0.000 1.117 31 F CA -0.447 57.539 58.000 -0.022 0.000 1.104 31 F CB 1.748 40.751 39.000 0.005 0.000 1.122 31 F HN 0.164 nan 8.300 nan 0.000 0.483 32 V N 6.145 126.138 119.914 0.132 0.000 2.328 32 V HA 0.410 4.530 4.120 -0.000 0.000 0.278 32 V C -0.062 176.099 176.094 0.112 0.000 1.021 32 V CA -0.542 61.802 62.300 0.073 0.000 0.838 32 V CB 0.995 32.819 31.823 0.001 0.000 0.999 32 V HN 0.516 nan 8.190 nan 0.000 0.447 33 I N 3.563 124.198 120.570 0.110 0.000 2.499 33 I HA 0.455 4.624 4.170 -0.000 0.000 0.288 33 I C 1.067 177.234 176.117 0.084 0.000 1.048 33 I CA -0.604 60.760 61.300 0.107 0.000 1.062 33 I CB 2.144 40.207 38.000 0.105 0.000 1.238 33 I HN 0.598 nan 8.210 nan 0.000 0.426 34 A N 6.808 129.677 122.820 0.080 0.000 1.929 34 A HA 0.171 4.491 4.320 -0.000 0.000 0.216 34 A C 0.937 178.574 177.584 0.088 0.000 1.176 34 A CA 1.070 53.151 52.037 0.073 0.000 0.628 34 A CB 0.044 19.085 19.000 0.069 0.000 0.816 34 A HN 0.677 nan 8.150 nan 0.000 0.444 35 M N -1.299 118.359 119.600 0.097 0.000 2.456 35 M HA 0.267 4.747 4.480 -0.000 0.000 0.324 35 M C 0.627 176.978 176.300 0.085 0.000 1.124 35 M CA -0.563 54.797 55.300 0.099 0.000 0.959 35 M CB 2.006 34.677 32.600 0.118 0.000 1.692 35 M HN 0.229 nan 8.290 nan 0.000 0.444 36 Q N 2.588 122.440 119.800 0.088 0.000 2.135 36 Q HA -0.117 4.223 4.340 -0.000 0.000 0.204 36 Q C 1.752 177.769 176.000 0.029 0.000 0.981 36 Q CA 2.731 58.582 55.803 0.080 0.000 0.856 36 Q CB -0.125 28.669 28.738 0.092 0.000 0.902 36 Q HN 0.887 nan 8.270 nan 0.000 0.425 37 A N 0.163 122.999 122.820 0.027 0.000 1.972 37 A HA -0.211 4.108 4.320 -0.000 0.000 0.219 37 A C 1.827 179.404 177.584 -0.011 0.000 1.169 37 A CA 1.697 53.733 52.037 -0.002 0.000 0.635 37 A CB -0.469 18.526 19.000 -0.008 0.000 0.810 37 A HN 0.600 nan 8.150 nan 0.000 0.446 38 E N -0.537 119.671 120.200 0.014 0.000 2.170 38 E HA 0.089 4.439 4.350 -0.000 0.000 0.191 38 E C 2.225 178.803 176.600 -0.037 0.000 0.981 38 E CA 0.669 57.075 56.400 0.009 0.000 0.830 38 E CB -0.168 29.564 29.700 0.054 0.000 0.775 38 E HN 0.604 nan 8.360 nan 0.000 0.470 39 A N 1.865 124.658 122.820 -0.045 0.000 1.898 39 A HA -0.068 4.252 4.320 -0.000 0.000 0.214 39 A C 2.122 179.571 177.584 -0.225 0.000 1.183 39 A CA 0.399 52.363 52.037 -0.122 0.000 0.622 39 A CB -0.497 18.464 19.000 -0.064 0.000 0.824 39 A HN 0.214 nan 8.150 nan 0.000 0.444 40 L N 0.497 121.604 121.223 -0.193 0.000 1.997 40 L HA -0.150 4.190 4.340 -0.000 0.000 0.216 40 L C -0.687 176.066 176.870 -0.196 0.000 1.074 40 L CA 2.870 57.580 54.840 -0.216 0.000 0.763 40 L CB -1.968 40.018 42.059 -0.122 0.000 0.890 40 L HN 0.167 nan 8.230 nan 0.000 0.434 41 P HA -0.181 nan 4.420 nan 0.000 0.216 41 P C 1.897 179.082 177.300 -0.192 0.000 1.150 41 P CA 1.129 64.139 63.100 -0.150 0.000 0.837 41 P CB -0.020 31.610 31.700 -0.117 0.000 0.786 42 L N -0.962 120.135 121.223 -0.210 0.000 2.131 42 L HA -0.070 4.270 4.340 -0.000 0.000 0.206 42 L C 2.137 178.899 176.870 -0.182 0.000 1.087 42 L CA 1.554 56.261 54.840 -0.222 0.000 0.767 42 L CB -1.053 40.823 42.059 -0.305 0.000 0.917 42 L HN -0.204 nan 8.230 nan 0.000 0.441 43 V N 0.382 120.141 119.914 -0.257 0.000 2.332 43 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 43 V C 2.360 178.355 176.094 -0.165 0.000 1.055 43 V CA 1.922 64.060 62.300 -0.270 0.000 1.038 43 V CB -0.860 30.628 31.823 -0.558 0.000 0.651 43 V HN 0.518 nan 8.190 nan 0.000 0.450 44 N N 0.281 118.876 118.700 -0.176 0.000 2.106 44 N HA -0.156 4.584 4.740 -0.000 0.000 0.188 44 N C 1.858 177.271 175.510 -0.161 0.000 1.029 44 N CA 1.359 54.327 53.050 -0.137 0.000 0.848 44 N CB -0.398 38.012 38.487 -0.129 0.000 1.007 44 N HN 0.363 nan 8.380 nan 0.000 0.423 45 K N 0.774 121.024 120.400 -0.251 0.000 2.044 45 K HA -0.050 4.270 4.320 -0.000 0.000 0.210 45 K C 1.228 177.538 176.600 -0.483 0.000 1.049 45 K CA 1.413 57.448 56.287 -0.420 0.000 0.927 45 K CB -0.446 31.676 32.500 -0.631 0.000 0.713 45 K HN 0.184 nan 8.250 nan 0.000 0.443 46 F N -0.392 119.475 119.950 -0.137 0.000 2.693 46 F HA 0.265 4.792 4.527 0.000 0.000 0.303 46 F C 1.055 176.828 175.800 -0.044 0.000 1.097 46 F CA 0.071 58.009 58.000 -0.103 0.000 1.330 46 F CB 0.492 39.414 39.000 -0.131 0.000 1.067 46 F HN 0.230 nan 8.300 nan 0.000 0.565 47 G N 2.152 110.986 108.800 0.057 0.000 2.338 47 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.296 47 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.296 47 G C 0.029 174.949 174.900 0.034 0.000 1.040 47 G CA -0.192 44.928 45.100 0.034 0.000 1.004 47 G HN 0.312 nan 8.290 nan 0.000 0.509 48 L N -0.166 121.069 121.223 0.020 0.000 2.439 48 L HA 0.570 4.909 4.340 -0.000 0.000 0.261 48 L C 0.787 177.642 176.870 -0.025 0.000 1.153 48 L CA -0.392 54.446 54.840 -0.003 0.000 0.808 48 L CB 1.337 43.417 42.059 0.034 0.000 1.126 48 L HN 0.219 nan 8.230 nan 0.000 0.460 49 S N 0.022 115.624 115.700 -0.163 0.000 2.503 49 S HA 0.227 4.697 4.470 -0.000 0.000 0.301 49 S C -0.596 173.955 174.600 -0.081 0.000 1.087 49 S CA -0.722 57.391 58.200 -0.145 0.000 1.042 49 S CB 1.803 64.841 63.200 -0.270 0.000 1.043 49 S HN 0.534 nan 8.310 nan 0.000 0.489 50 E N 1.815 122.049 120.200 0.056 0.000 2.299 50 E HA 0.119 4.469 4.350 -0.000 0.000 0.272 50 E C -0.483 176.138 176.600 0.035 0.000 1.043 50 E CA -0.091 56.274 56.400 -0.058 0.000 0.895 50 E CB 0.434 30.085 29.700 -0.081 0.000 1.011 50 E HN 0.454 nan 8.360 nan 0.000 0.432 51 T N 3.297 117.907 114.554 0.092 0.000 2.940 51 T HA 0.003 4.353 4.350 -0.000 0.000 0.309 51 T C 1.155 175.888 174.700 0.055 0.000 1.056 51 T CA 0.421 62.621 62.100 0.167 0.000 1.137 51 T CB 0.867 69.809 68.868 0.123 0.000 0.976 51 T HN 0.689 nan 8.240 nan 0.000 0.547 52 T N -2.053 112.533 114.554 0.054 0.000 3.003 52 T HA 0.071 4.421 4.350 -0.000 0.000 0.261 52 T C 0.850 175.557 174.700 0.011 0.000 1.003 52 T CA -0.230 61.886 62.100 0.026 0.000 0.917 52 T CB 0.177 69.065 68.868 0.033 0.000 1.084 52 T HN 0.632 nan 8.240 nan 0.000 0.522 53 D N 1.289 121.693 120.400 0.006 0.000 2.491 53 D HA 0.125 4.765 4.640 -0.000 0.000 0.228 53 D C 0.034 176.333 176.300 -0.002 0.000 1.183 53 D CA -0.342 53.656 54.000 -0.003 0.000 0.827 53 D CB -0.523 40.270 40.800 -0.012 0.000 0.989 53 D HN 0.196 nan 8.370 nan 0.000 0.494 54 S N 1.876 117.578 115.700 0.004 0.000 3.378 54 S HA -0.132 4.338 4.470 -0.000 0.000 0.365 54 S C -1.181 173.429 174.600 0.018 0.000 0.951 54 S CA 0.519 58.723 58.200 0.008 0.000 1.274 54 S CB -0.846 62.346 63.200 -0.013 0.000 0.915 54 S HN 0.499 nan 8.310 nan 0.000 0.513 55 P HA -0.066 nan 4.420 nan 0.000 0.225 55 P C 1.000 178.337 177.300 0.061 0.000 1.148 55 P CA 0.857 63.975 63.100 0.029 0.000 0.779 55 P CB 0.044 31.754 31.700 0.016 0.000 0.780 56 L N -1.958 119.332 121.223 0.112 0.000 2.567 56 L HA 0.389 4.729 4.340 -0.000 0.000 0.225 56 L C 1.053 178.005 176.870 0.136 0.000 1.119 56 L CA 0.312 55.270 54.840 0.197 0.000 0.871 56 L CB -0.318 41.988 42.059 0.411 0.000 1.036 56 L HN 0.063 nan 8.230 nan 0.000 0.459 57 G N 0.497 109.317 108.800 0.034 0.000 2.318 57 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.302 57 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.302 57 G C -1.521 173.327 174.900 -0.087 0.000 1.633 57 G CA -0.892 44.183 45.100 -0.041 0.000 0.965 57 G HN -0.102 nan 8.290 nan 0.000 0.698 58 K N 0.054 120.408 120.400 -0.077 0.000 2.185 58 K HA 0.531 4.851 4.320 -0.000 0.000 0.271 58 K C 1.441 177.973 176.600 -0.114 0.000 1.013 58 K CA 0.916 57.157 56.287 -0.077 0.000 0.943 58 K CB 0.745 33.215 32.500 -0.050 0.000 0.998 58 K HN 2.190 nan 8.250 nan 0.000 0.468 59 G N 2.498 111.235 108.800 -0.104 0.000 2.162 59 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.260 59 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.260 59 G C -0.071 174.723 174.900 -0.178 0.000 0.976 59 G CA 0.327 45.358 45.100 -0.115 0.000 0.655 59 G HN 0.461 nan 8.290 nan 0.000 0.533 60 L N 0.840 121.907 121.223 -0.261 0.000 2.375 60 L HA 0.402 4.742 4.340 -0.000 0.000 0.271 60 L C -0.104 176.598 176.870 -0.280 0.000 1.107 60 L CA -1.657 52.913 54.840 -0.450 0.000 0.806 60 L CB 1.117 42.658 42.059 -0.863 0.000 1.146 60 L HN -0.025 nan 8.230 nan 0.000 0.447 61 P HA -0.045 nan 4.420 nan 0.000 0.245 61 P C -0.264 177.132 177.300 0.159 0.000 1.206 61 P CA 0.054 63.147 63.100 -0.012 0.000 0.781 61 P CB 0.203 31.927 31.700 0.041 0.000 0.994 62 W N 1.239 122.548 121.300 0.016 0.000 2.231 62 W HA 0.133 4.792 4.660 -0.001 0.000 0.341 62 W C 0.285 176.792 176.519 -0.020 0.000 1.298 62 W CA -0.515 56.839 57.345 0.015 0.000 1.266 62 W CB -0.305 29.171 29.460 0.027 0.000 1.172 62 W HN -0.305 nan 8.180 nan 0.000 0.568 63 V N 5.110 125.135 119.914 0.185 0.000 2.495 63 V HA 0.398 4.518 4.120 -0.000 0.000 0.298 63 V C -0.649 175.391 176.094 -0.090 0.000 1.031 63 V CA -1.052 61.230 62.300 -0.031 0.000 0.871 63 V CB 1.469 33.229 31.823 -0.106 0.000 0.988 63 V HN 0.285 nan 8.190 nan 0.000 0.432 64 L N 5.856 126.976 121.223 -0.173 0.000 2.349 64 L HA 0.640 4.980 4.340 -0.000 0.000 0.278 64 L C -1.310 175.461 176.870 -0.165 0.000 0.996 64 L CA -0.173 54.625 54.840 -0.070 0.000 0.825 64 L CB 1.317 43.403 42.059 0.046 0.000 1.243 64 L HN 0.553 nan 8.230 nan 0.000 0.412 65 Y N 3.726 124.087 120.300 0.101 0.000 2.341 65 Y HA 0.592 5.142 4.550 -0.000 0.000 0.337 65 Y C -0.138 175.820 175.900 0.096 0.000 1.014 65 Y CA -0.450 57.686 58.100 0.059 0.000 1.111 65 Y CB 1.260 39.728 38.460 0.014 0.000 1.194 65 Y HN 0.747 nan 8.280 nan 0.000 0.462 66 H N 0.007 119.185 119.070 0.179 0.000 2.747 66 H HA 0.955 5.511 4.556 0.000 0.000 0.371 66 H C -0.351 175.041 175.328 0.108 0.000 1.161 66 H CA -1.115 55.004 56.048 0.117 0.000 1.167 66 H CB 2.098 31.904 29.762 0.073 0.000 1.732 66 H HN 0.826 nan 8.280 nan 0.000 0.544 67 G N -0.146 108.750 108.800 0.160 0.000 2.554 67 G HA2 0.493 4.453 3.960 -0.000 0.000 0.306 67 G HA3 0.493 4.453 3.960 -0.000 0.000 0.306 67 G C -1.541 173.429 174.900 0.116 0.000 1.320 67 G CA -0.483 44.682 45.100 0.108 0.000 0.800 67 G HN 1.313 nan 8.290 nan 0.000 0.481 68 V N -2.159 117.817 119.914 0.103 0.000 2.610 68 V HA 0.676 4.796 4.120 -0.000 0.000 0.288 68 V C -1.239 174.923 176.094 0.113 0.000 1.055 68 V CA -0.878 61.471 62.300 0.083 0.000 0.902 68 V CB 0.897 32.761 31.823 0.068 0.000 1.030 68 V HN 1.088 nan 8.190 nan 0.000 0.448 69 H N 4.130 123.181 119.070 -0.031 0.000 2.556 69 H HA 0.721 5.277 4.556 -0.000 0.000 0.310 69 H C 0.504 175.834 175.328 0.003 0.000 1.057 69 H CA 0.514 56.564 56.048 0.003 0.000 1.264 69 H CB 1.211 30.906 29.762 -0.112 0.000 1.404 69 H HN 0.877 nan 8.280 nan 0.000 0.462 70 K N 2.252 122.466 120.400 -0.310 0.000 1.791 70 K HA -0.307 4.013 4.320 -0.000 0.000 0.140 70 K C 0.463 177.007 176.600 -0.093 0.000 1.312 70 K CA 2.066 58.218 56.287 -0.224 0.000 0.382 70 K CB -1.211 31.134 32.500 -0.258 0.000 0.635 70 K HN 0.749 nan 8.250 nan 0.000 0.838 71 D N 0.479 120.836 120.400 -0.071 0.000 2.395 71 D HA 0.286 4.926 4.640 -0.000 0.000 0.226 71 D C -0.667 175.615 176.300 -0.031 0.000 1.146 71 D CA 0.111 54.086 54.000 -0.043 0.000 0.830 71 D CB 0.119 40.894 40.800 -0.042 0.000 0.958 71 D HN 0.213 nan 8.370 nan 0.000 0.501 72 L N 0.711 121.921 121.223 -0.023 0.000 2.346 72 L HA 0.484 4.823 4.340 -0.000 0.000 0.276 72 L C 0.110 176.977 176.870 -0.004 0.000 1.006 72 L CA -1.103 53.727 54.840 -0.016 0.000 0.817 72 L CB 2.143 44.193 42.059 -0.015 0.000 1.272 72 L HN -0.150 nan 8.230 nan 0.000 0.421 73 R N 3.604 124.100 120.500 -0.007 0.000 2.265 73 R HA 0.597 4.937 4.340 -0.000 0.000 0.314 73 R C -1.165 175.142 176.300 0.013 0.000 1.053 73 R CA -0.323 55.785 56.100 0.013 0.000 0.931 73 R CB 0.681 30.985 30.300 0.008 0.000 1.024 73 R HN 0.579 nan 8.270 nan 0.000 0.457 74 I N 3.951 124.543 120.570 0.037 0.000 2.436 74 I HA 0.304 4.474 4.170 -0.000 0.000 0.289 74 I C -0.847 175.341 176.117 0.119 0.000 1.010 74 I CA -0.918 60.413 61.300 0.052 0.000 1.098 74 I CB 2.170 40.150 38.000 -0.034 0.000 1.266 74 I HN 0.671 nan 8.210 nan 0.000 0.434 75 N N 4.268 123.059 118.700 0.153 0.000 2.238 75 N HA 0.631 5.371 4.740 -0.000 0.000 0.302 75 N C -1.423 174.230 175.510 0.239 0.000 1.072 75 N CA -0.510 52.648 53.050 0.181 0.000 0.792 75 N CB 2.946 41.509 38.487 0.127 0.000 1.425 75 N HN 0.151 nan 8.380 nan 0.000 0.478 76 V N 1.807 121.871 119.914 0.250 0.000 2.483 76 V HA 0.483 4.603 4.120 -0.000 0.000 0.297 76 V C -0.833 175.415 176.094 0.257 0.000 1.027 76 V CA -0.758 61.700 62.300 0.265 0.000 0.855 76 V CB 1.705 33.644 31.823 0.193 0.000 0.995 76 V HN 0.408 nan 8.190 nan 0.000 0.424 77 V N 5.607 125.628 119.914 0.178 0.000 2.555 77 V HA 0.674 4.794 4.120 -0.000 0.000 0.302 77 V C -0.489 175.658 176.094 0.088 0.000 1.038 77 V CA -0.076 62.288 62.300 0.108 0.000 0.887 77 V CB 1.548 33.386 31.823 0.025 0.000 0.991 77 V HN 1.052 nan 8.190 nan 0.000 0.434 78 C N 7.528 126.881 119.300 0.089 0.000 2.634 78 C HA 0.540 5.000 4.460 -0.000 0.000 0.313 78 C C -1.349 173.661 174.990 0.033 0.000 1.198 78 C CA -0.884 58.184 59.018 0.083 0.000 1.605 78 C CB 2.386 30.229 27.740 0.171 0.000 2.196 78 C HN 0.779 nan 8.230 nan 0.000 0.486 79 P HA 0.106 nan 4.420 nan 0.000 0.233 79 P C 0.750 178.215 177.300 0.274 0.000 1.167 79 P CA 1.678 64.799 63.100 0.034 0.000 0.770 79 P CB 0.193 31.904 31.700 0.018 0.000 0.837 80 G N 0.682 109.600 108.800 0.197 0.000 2.750 80 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.228 80 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.228 80 G C -0.849 174.142 174.900 0.152 0.000 1.367 80 G CA -0.665 44.547 45.100 0.186 0.000 0.871 80 G HN 0.272 nan 8.290 nan 0.000 0.560 81 R N 0.336 120.908 120.500 0.121 0.000 2.441 81 R HA 0.500 4.840 4.340 -0.000 0.000 0.284 81 R C 0.344 176.698 176.300 0.089 0.000 1.070 81 R CA -0.158 55.999 56.100 0.094 0.000 1.047 81 R CB 0.651 30.994 30.300 0.072 0.000 1.016 81 R HN 0.750 nan 8.270 nan 0.000 0.477 82 D N 1.272 121.720 120.400 0.080 0.000 2.425 82 D HA 0.132 4.772 4.640 -0.000 0.000 0.247 82 D C 0.771 177.101 176.300 0.050 0.000 1.147 82 D CA 0.322 54.364 54.000 0.069 0.000 0.879 82 D CB 1.161 41.998 40.800 0.063 0.000 1.179 82 D HN 0.534 nan 8.370 nan 0.000 0.456 83 A N 3.769 126.612 122.820 0.039 0.000 1.940 83 A HA -0.069 4.251 4.320 -0.000 0.000 0.219 83 A C 2.039 179.636 177.584 0.023 0.000 1.176 83 A CA 1.923 53.975 52.037 0.024 0.000 0.631 83 A CB -0.761 18.246 19.000 0.012 0.000 0.814 83 A HN 0.667 nan 8.150 nan 0.000 0.446 84 A N -1.291 121.544 122.820 0.025 0.000 1.935 84 A HA 0.256 4.575 4.320 -0.000 0.000 0.214 84 A C 1.971 179.570 177.584 0.025 0.000 1.178 84 A CA 1.205 53.255 52.037 0.022 0.000 0.640 84 A CB -0.182 18.831 19.000 0.021 0.000 0.825 84 A HN 0.361 nan 8.150 nan 0.000 0.447 85 L N -2.127 119.114 121.223 0.031 0.000 2.269 85 L HA 0.242 4.582 4.340 -0.000 0.000 0.200 85 L C 1.887 178.777 176.870 0.034 0.000 1.069 85 L CA 1.875 56.734 54.840 0.032 0.000 0.804 85 L CB -1.478 40.603 42.059 0.036 0.000 0.987 85 L HN 0.658 nan 8.230 nan 0.000 0.468 86 G N 0.879 109.703 108.800 0.040 0.000 2.163 86 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.213 86 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.213 86 G C 0.326 175.255 174.900 0.049 0.000 0.991 86 G CA 0.310 45.435 45.100 0.041 0.000 0.653 86 G HN 0.382 nan 8.290 nan 0.000 0.518 87 I N -2.421 118.182 120.570 0.055 0.000 2.982 87 I HA 0.643 4.813 4.170 -0.000 0.000 0.312 87 I C -0.253 175.909 176.117 0.075 0.000 1.041 87 I CA -1.431 59.906 61.300 0.063 0.000 1.053 87 I CB 0.952 38.989 38.000 0.062 0.000 1.248 87 I HN -0.184 nan 8.210 nan 0.000 0.471 88 D N 2.495 122.945 120.400 0.083 0.000 2.525 88 D HA 0.005 4.645 4.640 -0.000 0.000 0.235 88 D C -0.123 176.232 176.300 0.091 0.000 1.137 88 D CA 0.508 54.564 54.000 0.094 0.000 0.868 88 D CB 0.866 41.725 40.800 0.099 0.000 1.180 88 D HN 0.488 nan 8.370 nan 0.000 0.465 89 S N 1.561 117.322 115.700 0.101 0.000 4.139 89 S HA 0.171 4.641 4.470 -0.000 0.000 0.215 89 S C 0.739 175.389 174.600 0.083 0.000 1.390 89 S CA -0.782 57.478 58.200 0.100 0.000 0.885 89 S CB -0.253 63.028 63.200 0.136 0.000 1.560 89 S HN 0.336 nan 8.310 nan 0.000 0.449 90 V N 0.311 120.268 119.914 0.071 0.000 3.385 90 V HA 0.955 5.075 4.120 -0.000 0.000 0.301 90 V C 0.746 176.868 176.094 0.047 0.000 1.082 90 V CA 0.150 62.484 62.300 0.056 0.000 1.085 90 V CB -0.116 31.736 31.823 0.048 0.000 1.152 90 V HN 0.871 nan 8.190 nan 0.000 0.465 91 G N 1.107 109.929 108.800 0.037 0.000 2.555 91 G HA2 0.050 4.010 3.960 -0.000 0.000 0.686 91 G HA3 0.050 4.010 3.960 -0.000 0.000 0.686 91 G C 0.295 175.223 174.900 0.047 0.000 1.275 91 G CA 0.409 45.531 45.100 0.037 0.000 0.871 91 G HN 2.090 nan 8.290 nan 0.000 0.603 92 T N -2.408 112.182 114.554 0.059 0.000 2.821 92 T HA -0.026 4.324 4.350 -0.000 0.000 0.267 92 T C 2.377 177.123 174.700 0.076 0.000 1.046 92 T CA 2.582 64.734 62.100 0.087 0.000 1.139 92 T CB -0.250 68.707 68.868 0.148 0.000 0.871 92 T HN 1.073 nan 8.240 nan 0.000 0.454 93 V N 3.021 122.971 119.914 0.061 0.000 2.261 93 V HA -0.048 4.072 4.120 -0.000 0.000 0.246 93 V C -0.104 176.031 176.094 0.068 0.000 1.047 93 V CA 1.881 64.218 62.300 0.062 0.000 1.015 93 V CB -1.361 30.497 31.823 0.057 0.000 0.642 93 V HN 0.396 nan 8.190 nan 0.000 0.446 94 P HA -0.106 nan 4.420 nan 0.000 0.217 94 P C 1.647 178.914 177.300 -0.055 0.000 1.150 94 P CA 1.835 64.965 63.100 0.049 0.000 0.832 94 P CB -0.143 31.604 31.700 0.078 0.000 0.787 95 A N 0.233 123.045 122.820 -0.013 0.000 1.902 95 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 95 A C 2.408 179.984 177.584 -0.014 0.000 1.181 95 A CA 2.423 54.446 52.037 -0.023 0.000 0.623 95 A CB -1.679 17.337 19.000 0.028 0.000 0.818 95 A HN 0.337 nan 8.150 nan 0.000 0.443 96 S N 0.026 115.751 115.700 0.042 0.000 2.368 96 S HA -0.104 4.366 4.470 -0.000 0.000 0.225 96 S C 1.922 176.562 174.600 0.067 0.000 1.030 96 S CA 1.443 59.697 58.200 0.090 0.000 0.999 96 S CB -0.760 62.520 63.200 0.133 0.000 0.844 96 S HN 0.437 nan 8.310 nan 0.000 0.459 97 L N 1.734 122.963 121.223 0.011 0.000 2.017 97 L HA -0.024 4.316 4.340 -0.000 0.000 0.208 97 L C 2.773 179.506 176.870 -0.229 0.000 1.073 97 L CA 1.832 56.676 54.840 0.006 0.000 0.745 97 L CB -0.775 41.355 42.059 0.118 0.000 0.894 97 L HN 0.476 nan 8.230 nan 0.000 0.432 98 I N -3.667 116.566 120.570 -0.561 0.000 2.493 98 I HA -0.159 4.011 4.170 -0.000 0.000 0.254 98 I C 2.244 178.212 176.117 -0.249 0.000 1.160 98 I CA 1.254 62.142 61.300 -0.686 0.000 1.445 98 I CB -0.759 36.790 38.000 -0.751 0.000 1.086 98 I HN 0.090 nan 8.210 nan 0.000 0.433 99 T N 1.413 115.900 114.554 -0.111 0.000 2.737 99 T HA -0.126 4.224 4.350 -0.000 0.000 0.265 99 T C 1.524 176.235 174.700 0.019 0.000 1.038 99 T CA 1.871 63.952 62.100 -0.032 0.000 1.144 99 T CB -0.478 68.400 68.868 0.016 0.000 0.866 99 T HN 0.474 nan 8.240 nan 0.000 0.434 100 F N 2.278 122.196 119.950 -0.053 0.000 2.075 100 F HA -0.022 4.505 4.527 -0.001 0.000 0.297 100 F C 2.470 178.271 175.800 0.002 0.000 1.113 100 F CA 1.246 59.239 58.000 -0.010 0.000 1.218 100 F CB -0.696 38.322 39.000 0.030 0.000 0.984 100 F HN 0.132 nan 8.300 nan 0.000 0.472 101 A N -0.078 122.807 122.820 0.108 0.000 1.902 101 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 101 A C 2.348 179.907 177.584 -0.043 0.000 1.181 101 A CA 2.251 54.328 52.037 0.066 0.000 0.623 101 A CB -1.448 17.744 19.000 0.321 0.000 0.818 101 A HN 0.552 nan 8.150 nan 0.000 0.443 102 S N -0.164 115.503 115.700 -0.055 0.000 2.402 102 S HA -0.059 4.411 4.470 -0.000 0.000 0.229 102 S C 1.870 176.415 174.600 -0.093 0.000 1.021 102 S CA 1.254 59.423 58.200 -0.052 0.000 0.974 102 S CB -0.667 62.506 63.200 -0.045 0.000 0.800 102 S HN 0.469 nan 8.310 nan 0.000 0.484 103 I N 2.501 122.987 120.570 -0.140 0.000 2.202 103 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 103 I C 2.919 178.922 176.117 -0.190 0.000 1.091 103 I CA 1.681 62.885 61.300 -0.160 0.000 1.368 103 I CB -0.475 37.421 38.000 -0.173 0.000 1.058 103 I HN 0.447 nan 8.210 nan 0.000 0.410 104 Q N 1.475 121.102 119.800 -0.288 0.000 2.170 104 Q HA -0.114 4.226 4.340 -0.000 0.000 0.203 104 Q C 1.990 177.902 176.000 -0.147 0.000 0.976 104 Q CA 1.938 57.581 55.803 -0.267 0.000 0.858 104 Q CB -0.688 27.802 28.738 -0.414 0.000 0.907 104 Q HN 0.426 nan 8.270 nan 0.000 0.433 105 A N 0.503 123.257 122.820 -0.110 0.000 1.903 105 A HA 0.176 4.496 4.320 -0.000 0.000 0.213 105 A C 2.011 179.563 177.584 -0.053 0.000 1.185 105 A CA 0.925 52.928 52.037 -0.058 0.000 0.628 105 A CB -0.264 18.723 19.000 -0.020 0.000 0.830 105 A HN 0.345 nan 8.150 nan 0.000 0.446 106 L N -1.616 119.572 121.223 -0.058 0.000 2.513 106 L HA 0.140 4.480 4.340 -0.000 0.000 0.222 106 L C 0.045 176.877 176.870 -0.062 0.000 1.096 106 L CA 0.066 54.876 54.840 -0.050 0.000 0.857 106 L CB -0.118 41.919 42.059 -0.036 0.000 1.026 106 L HN 0.248 nan 8.230 nan 0.000 0.469 107 K N 0.268 120.620 120.400 -0.080 0.000 3.451 107 K HA -0.151 4.169 4.320 -0.000 0.000 0.273 107 K C -2.216 174.334 176.600 -0.084 0.000 0.944 107 K CA -0.168 56.068 56.287 -0.084 0.000 0.734 107 K CB -1.603 30.854 32.500 -0.072 0.000 1.437 107 K HN 0.289 nan 8.250 nan 0.000 0.454 108 P HA 0.016 nan 4.420 nan 0.000 0.272 108 P C -0.012 177.216 177.300 -0.120 0.000 1.240 108 P CA -0.064 62.975 63.100 -0.101 0.000 0.791 108 P CB 0.649 32.283 31.700 -0.111 0.000 0.978 109 D N -0.041 120.282 120.400 -0.128 0.000 2.271 109 D HA 0.145 4.785 4.640 -0.000 0.000 0.206 109 D C 0.777 176.952 176.300 -0.207 0.000 0.967 109 D CA 0.968 54.879 54.000 -0.149 0.000 0.867 109 D CB 0.598 41.320 40.800 -0.130 0.000 0.960 109 D HN 0.323 nan 8.370 nan 0.000 0.509 110 I N 0.074 120.517 120.570 -0.211 0.000 2.841 110 I HA 0.269 4.439 4.170 -0.000 0.000 0.298 110 I C -1.726 174.239 176.117 -0.254 0.000 1.304 110 I CA -0.745 60.399 61.300 -0.261 0.000 1.019 110 I CB 2.500 40.336 38.000 -0.274 0.000 1.282 110 I HN -0.337 nan 8.210 nan 0.000 0.432 111 I N 6.842 127.249 120.570 -0.272 0.000 2.493 111 I HA 0.482 4.652 4.170 -0.000 0.000 0.298 111 I C -0.848 175.051 176.117 -0.363 0.000 0.998 111 I CA -0.666 60.463 61.300 -0.284 0.000 1.137 111 I CB 1.979 39.838 38.000 -0.235 0.000 1.310 111 I HN 0.325 nan 8.210 nan 0.000 0.445 112 I N 5.185 125.503 120.570 -0.421 0.000 2.439 112 I HA 0.237 4.407 4.170 -0.000 0.000 0.285 112 I C -0.326 175.642 176.117 -0.249 0.000 1.021 112 I CA -0.407 60.636 61.300 -0.429 0.000 1.091 112 I CB 1.511 39.105 38.000 -0.677 0.000 1.242 112 I HN 0.601 nan 8.210 nan 0.000 0.439 113 N N 6.031 124.575 118.700 -0.260 0.000 2.437 113 N HA 0.532 5.271 4.740 -0.000 0.000 0.243 113 N C -0.814 174.765 175.510 0.115 0.000 1.041 113 N CA -0.191 52.828 53.050 -0.052 0.000 0.940 113 N CB 0.968 39.425 38.487 -0.050 0.000 1.133 113 N HN 0.716 nan 8.380 nan 0.000 0.506 114 A N 2.804 125.739 122.820 0.193 0.000 2.318 114 A HA 0.841 5.161 4.320 -0.000 0.000 0.324 114 A C 0.121 177.807 177.584 0.171 0.000 1.170 114 A CA -0.404 51.765 52.037 0.221 0.000 0.810 114 A CB 1.538 20.727 19.000 0.315 0.000 1.198 114 A HN 0.773 nan 8.150 nan 0.000 0.484 115 G N -0.008 108.884 108.800 0.154 0.000 2.342 115 G HA2 0.594 4.554 3.960 -0.000 0.000 0.297 115 G HA3 0.594 4.554 3.960 -0.000 0.000 0.297 115 G C -0.424 174.550 174.900 0.123 0.000 1.313 115 G CA 0.176 45.352 45.100 0.128 0.000 0.830 115 G HN 1.321 nan 8.290 nan 0.000 0.506 116 T N -2.414 112.217 114.554 0.129 0.000 2.874 116 T HA 0.681 5.031 4.350 -0.000 0.000 0.281 116 T C 0.535 175.275 174.700 0.067 0.000 0.994 116 T CA 0.194 62.377 62.100 0.138 0.000 1.015 116 T CB 0.919 69.945 68.868 0.264 0.000 1.028 116 T HN 2.129 nan 8.240 nan 0.000 0.523 117 C N -0.726 118.595 119.300 0.036 0.000 3.320 117 C HA 0.940 5.400 4.460 -0.000 0.000 0.335 117 C C 0.442 175.386 174.990 -0.076 0.000 1.430 117 C CA -0.664 58.326 59.018 -0.046 0.000 1.271 117 C CB 0.909 28.619 27.740 -0.051 0.000 1.609 117 C HN 1.288 nan 8.230 nan 0.000 0.457 118 G N -0.378 108.339 108.800 -0.139 0.000 2.425 118 G HA2 0.720 4.680 3.960 -0.000 0.000 0.302 118 G HA3 0.720 4.680 3.960 -0.000 0.000 0.302 118 G C -0.135 174.622 174.900 -0.237 0.000 1.159 118 G CA 0.041 45.026 45.100 -0.192 0.000 0.865 118 G HN 1.747 nan 8.290 nan 0.000 0.515 119 G N -1.013 107.618 108.800 -0.282 0.000 2.619 119 G HA2 0.583 4.543 3.960 -0.000 0.000 0.296 119 G HA3 0.583 4.543 3.960 -0.000 0.000 0.296 119 G C -1.533 173.152 174.900 -0.358 0.000 1.334 119 G CA -0.762 44.180 45.100 -0.264 0.000 0.934 119 G HN 0.390 nan 8.290 nan 0.000 0.476 120 F N 1.124 121.010 119.950 -0.107 0.000 2.385 120 F HA 0.411 4.937 4.527 -0.000 0.000 0.360 120 F C 1.598 177.381 175.800 -0.028 0.000 1.122 120 F CA -0.707 57.254 58.000 -0.065 0.000 1.090 120 F CB 2.401 41.357 39.000 -0.073 0.000 1.150 120 F HN 0.568 nan 8.300 nan 0.000 0.472 121 K N 2.092 122.559 120.400 0.111 0.000 2.032 121 K HA -0.168 4.152 4.320 -0.000 0.000 0.209 121 K C 1.917 178.579 176.600 0.105 0.000 1.048 121 K CA 2.047 58.388 56.287 0.089 0.000 0.927 121 K CB -0.103 32.429 32.500 0.054 0.000 0.712 121 K HN 0.616 nan 8.250 nan 0.000 0.441 122 V N -0.742 119.243 119.914 0.118 0.000 2.688 122 V HA -0.136 3.984 4.120 -0.000 0.000 0.256 122 V C 1.391 177.529 176.094 0.073 0.000 1.084 122 V CA 1.481 63.830 62.300 0.082 0.000 1.103 122 V CB -0.422 31.442 31.823 0.067 0.000 0.688 122 V HN 0.171 nan 8.190 nan 0.000 0.480 123 K N 0.779 121.242 120.400 0.106 0.000 2.404 123 K HA 0.336 4.656 4.320 -0.000 0.000 0.194 123 K C 1.561 178.237 176.600 0.127 0.000 1.023 123 K CA 0.723 57.062 56.287 0.086 0.000 1.094 123 K CB 0.346 32.891 32.500 0.075 0.000 0.841 123 K HN 0.869 nan 8.250 nan 0.000 0.523 124 G N 0.841 109.721 108.800 0.133 0.000 2.176 124 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.232 124 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.232 124 G C 0.255 175.293 174.900 0.230 0.000 0.986 124 G CA 0.079 45.271 45.100 0.152 0.000 0.643 124 G HN 0.476 nan 8.290 nan 0.000 0.522 125 A N 0.087 123.054 122.820 0.245 0.000 2.401 125 A HA 0.681 5.001 4.320 -0.000 0.000 0.259 125 A C 0.222 177.913 177.584 0.178 0.000 1.103 125 A CA -0.024 52.190 52.037 0.295 0.000 0.789 125 A CB 0.386 19.437 19.000 0.084 0.000 1.035 125 A HN 0.342 nan 8.150 nan 0.000 0.491 126 N N 1.027 119.844 118.700 0.195 0.000 2.265 126 N HA 0.346 5.086 4.740 -0.000 0.000 0.300 126 N C -0.642 174.930 175.510 0.103 0.000 1.148 126 N CA -0.654 52.461 53.050 0.109 0.000 0.772 126 N CB 1.314 39.849 38.487 0.080 0.000 1.434 126 N HN 0.451 nan 8.380 nan 0.000 0.481 127 I N 1.224 121.832 120.570 0.063 0.000 2.752 127 I HA -0.011 4.159 4.170 -0.000 0.000 0.289 127 I C 1.715 177.868 176.117 0.061 0.000 1.197 127 I CA 1.267 62.600 61.300 0.055 0.000 1.432 127 I CB -0.564 37.457 38.000 0.034 0.000 1.359 127 I HN 0.921 nan 8.210 nan 0.000 0.571 128 G N 5.215 114.057 108.800 0.070 0.000 2.234 128 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.235 128 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.235 128 G C 0.142 175.088 174.900 0.077 0.000 0.997 128 G CA -0.270 44.866 45.100 0.060 0.000 0.623 128 G HN 0.548 nan 8.290 nan 0.000 0.514 129 D N 0.593 121.064 120.400 0.118 0.000 2.424 129 D HA 0.428 5.068 4.640 -0.000 0.000 0.244 129 D C 0.397 176.813 176.300 0.193 0.000 1.134 129 D CA 0.282 54.357 54.000 0.125 0.000 0.881 129 D CB 1.730 42.661 40.800 0.218 0.000 1.191 129 D HN 0.189 nan 8.370 nan 0.000 0.445 130 V N 4.160 124.132 119.914 0.097 0.000 2.313 130 V HA 0.242 4.362 4.120 -0.000 0.000 0.278 130 V C -0.098 176.066 176.094 0.116 0.000 1.017 130 V CA -0.699 61.687 62.300 0.143 0.000 0.823 130 V CB 0.042 31.915 31.823 0.083 0.000 1.010 130 V HN 0.296 nan 8.190 nan 0.000 0.443 131 F N 4.177 124.154 119.950 0.045 0.000 2.377 131 F HA 0.574 5.101 4.527 -0.000 0.000 0.328 131 F C 0.132 175.969 175.800 0.062 0.000 1.094 131 F CA -0.492 57.533 58.000 0.043 0.000 1.093 131 F CB 1.435 40.458 39.000 0.038 0.000 1.214 131 F HN 0.288 nan 8.300 nan 0.000 0.518 132 L N 2.150 123.514 121.223 0.235 0.000 2.375 132 L HA 0.683 5.022 4.340 -0.000 0.000 0.268 132 L C -0.933 176.073 176.870 0.226 0.000 1.058 132 L CA -0.635 54.317 54.840 0.187 0.000 0.803 132 L CB 1.668 43.784 42.059 0.094 0.000 1.212 132 L HN 0.303 nan 8.230 nan 0.000 0.451 133 V N 3.049 123.090 119.914 0.213 0.000 2.513 133 V HA 0.364 4.484 4.120 -0.000 0.000 0.299 133 V C 0.770 176.926 176.094 0.104 0.000 1.035 133 V CA 0.265 62.637 62.300 0.120 0.000 0.889 133 V CB 1.450 33.252 31.823 -0.036 0.000 0.988 133 V HN 1.023 nan 8.190 nan 0.000 0.440 134 S N 3.156 118.886 115.700 0.049 0.000 2.336 134 S HA 0.042 4.512 4.470 -0.000 0.000 0.216 134 S C 0.339 174.950 174.600 0.019 0.000 1.032 134 S CA 0.779 59.001 58.200 0.036 0.000 0.973 134 S CB -0.092 63.121 63.200 0.021 0.000 0.888 134 S HN 0.903 nan 8.310 nan 0.000 0.455 135 D N -0.757 119.624 120.400 -0.032 0.000 2.579 135 D HA 0.686 5.326 4.640 -0.000 0.000 0.257 135 D C -1.326 174.884 176.300 -0.150 0.000 1.176 135 D CA -0.898 53.069 54.000 -0.054 0.000 0.914 135 D CB 1.653 42.437 40.800 -0.027 0.000 1.431 135 D HN 0.247 nan 8.370 nan 0.000 0.454 136 V N -0.438 119.372 119.914 -0.172 0.000 3.007 136 V HA 0.861 4.981 4.120 -0.000 0.000 0.311 136 V C -1.094 174.884 176.094 -0.193 0.000 1.120 136 V CA -0.451 61.691 62.300 -0.263 0.000 0.980 136 V CB 1.735 33.282 31.823 -0.459 0.000 1.033 136 V HN 1.034 nan 8.190 nan 0.000 0.429 137 V N 2.206 121.992 119.914 -0.212 0.000 3.206 137 V HA 0.718 4.838 4.120 -0.000 0.000 0.305 137 V C -1.318 174.645 176.094 -0.218 0.000 1.257 137 V CA -0.983 61.234 62.300 -0.139 0.000 1.057 137 V CB 1.917 33.724 31.823 -0.026 0.000 1.075 137 V HN 0.729 nan 8.190 nan 0.000 0.443 138 F N 1.611 121.501 119.950 -0.101 0.000 2.450 138 F HA 0.640 5.167 4.527 -0.001 0.000 0.332 138 F C 1.392 177.122 175.800 -0.115 0.000 1.093 138 F CA -0.309 57.585 58.000 -0.176 0.000 1.003 138 F CB 1.642 40.525 39.000 -0.195 0.000 1.151 138 F HN 0.851 nan 8.300 nan 0.000 0.474 139 H N -0.261 118.900 119.070 0.152 0.000 2.755 139 H HA 0.185 4.741 4.556 -0.000 0.000 0.273 139 H C -0.365 174.999 175.328 0.062 0.000 1.055 139 H CA 0.125 56.218 56.048 0.075 0.000 1.191 139 H CB 0.249 30.035 29.762 0.040 0.000 1.536 139 H HN 0.622 nan 8.280 nan 0.000 0.529 140 D N 0.933 121.313 120.400 -0.033 0.000 2.599 140 D HA 0.082 4.722 4.640 -0.000 0.000 0.249 140 D C 0.132 176.398 176.300 -0.058 0.000 1.313 140 D CA -0.524 53.476 54.000 0.000 0.000 0.815 140 D CB -0.037 40.757 40.800 -0.011 0.000 1.077 140 D HN 0.165 nan 8.370 nan 0.000 0.492 141 R N 1.135 121.582 120.500 -0.089 0.000 2.664 141 R HA 0.378 4.718 4.340 -0.000 0.000 0.281 141 R C -0.434 175.827 176.300 -0.065 0.000 1.383 141 R CA -0.517 55.490 56.100 -0.154 0.000 1.563 141 R CB 1.017 31.090 30.300 -0.379 0.000 1.131 141 R HN -0.083 nan 8.270 nan 0.000 0.599 142 R N 2.557 123.042 120.500 -0.024 0.000 2.196 142 R HA 0.386 4.726 4.340 -0.000 0.000 0.340 142 R C -0.172 176.135 176.300 0.011 0.000 1.043 142 R CA -0.107 55.996 56.100 0.006 0.000 0.883 142 R CB 0.805 31.112 30.300 0.012 0.000 1.078 142 R HN 0.344 nan 8.270 nan 0.000 0.462 143 I N 4.950 125.544 120.570 0.040 0.000 2.466 143 I HA 0.222 4.392 4.170 -0.000 0.000 0.279 143 I C -1.854 174.296 176.117 0.054 0.000 1.033 143 I CA -2.177 59.150 61.300 0.044 0.000 1.123 143 I CB 2.187 40.256 38.000 0.116 0.000 1.237 143 I HN 0.353 nan 8.210 nan 0.000 0.460 144 P HA 0.210 nan 4.420 nan 0.000 0.238 144 P C -0.383 176.928 177.300 0.019 0.000 1.714 144 P CA 0.499 63.611 63.100 0.020 0.000 0.908 144 P CB -0.241 31.460 31.700 0.002 0.000 1.893 145 I N 0.771 121.377 120.570 0.061 0.000 2.499 145 I HA 0.246 4.416 4.170 -0.000 0.000 0.288 145 I C -1.588 174.637 176.117 0.180 0.000 1.048 145 I CA -2.889 58.464 61.300 0.088 0.000 1.062 145 I CB 2.408 40.413 38.000 0.007 0.000 1.238 145 I HN -0.246 nan 8.210 nan 0.000 0.426 146 P HA -0.305 nan 4.420 nan 0.000 0.233 146 P C 1.309 178.673 177.300 0.107 0.000 1.100 146 P CA 2.218 65.382 63.100 0.107 0.000 1.009 146 P CB 0.045 31.797 31.700 0.088 0.000 0.759 147 M N -5.057 114.617 119.600 0.123 0.000 2.567 147 M HA 0.146 4.626 4.480 -0.000 0.000 0.261 147 M C 1.973 178.292 176.300 0.033 0.000 1.180 147 M CA 0.903 56.220 55.300 0.029 0.000 1.143 147 M CB -1.160 31.392 32.600 -0.080 0.000 1.319 147 M HN -0.104 nan 8.290 nan 0.000 0.490 148 F N 2.583 122.560 119.950 0.045 0.000 2.269 148 F HA -0.228 4.299 4.527 0.000 0.000 0.301 148 F C 2.071 177.953 175.800 0.137 0.000 1.082 148 F CA 1.544 59.595 58.000 0.085 0.000 1.360 148 F CB -0.706 38.312 39.000 0.030 0.000 1.041 148 F HN 0.315 nan 8.300 nan 0.000 0.512 149 D N 0.597 121.151 120.400 0.257 0.000 2.084 149 D HA -0.220 4.419 4.640 -0.000 0.000 0.194 149 D C 2.011 178.385 176.300 0.124 0.000 0.990 149 D CA 1.516 55.611 54.000 0.158 0.000 0.826 149 D CB -1.127 39.738 40.800 0.109 0.000 0.971 149 D HN 0.292 nan 8.370 nan 0.000 0.453 150 L N -1.028 120.263 121.223 0.114 0.000 2.131 150 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 150 L C 2.588 179.520 176.870 0.105 0.000 1.092 150 L CA 0.966 55.859 54.840 0.090 0.000 0.759 150 L CB -0.569 41.535 42.059 0.074 0.000 0.903 150 L HN 0.047 nan 8.230 nan 0.000 0.435 151 Y N 0.846 121.150 120.300 0.006 0.000 2.200 151 Y HA -0.125 4.425 4.550 -0.000 0.000 0.290 151 Y C 2.321 178.211 175.900 -0.016 0.000 1.137 151 Y CA 1.455 59.547 58.100 -0.012 0.000 1.163 151 Y CB -0.617 37.795 38.460 -0.079 0.000 0.988 151 Y HN 0.033 nan 8.280 nan 0.000 0.518 152 G N -0.240 108.508 108.800 -0.087 0.000 2.422 152 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.218 152 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.218 152 G C 1.664 176.450 174.900 -0.189 0.000 1.146 152 G CA 1.350 46.305 45.100 -0.242 0.000 0.769 152 G HN 0.380 nan 8.290 nan 0.000 0.547 153 V N 1.215 121.114 119.914 -0.026 0.000 2.427 153 V HA 0.123 4.243 4.120 -0.000 0.000 0.248 153 V C 2.277 178.465 176.094 0.158 0.000 1.051 153 V CA 1.351 63.694 62.300 0.072 0.000 1.048 153 V CB -1.143 30.717 31.823 0.060 0.000 0.666 153 V HN 0.798 nan 8.190 nan 0.000 0.456 154 G N 1.008 109.854 108.800 0.077 0.000 2.366 154 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.299 154 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.299 154 G C -0.113 174.856 174.900 0.114 0.000 1.020 154 G CA 0.505 45.684 45.100 0.132 0.000 1.026 154 G HN 0.495 nan 8.290 nan 0.000 0.512 155 L N 0.254 121.519 121.223 0.069 0.000 2.584 155 L HA 0.527 4.866 4.340 -0.000 0.000 0.272 155 L C 0.691 177.588 176.870 0.045 0.000 1.195 155 L CA 0.498 55.359 54.840 0.036 0.000 0.920 155 L CB 0.148 42.224 42.059 0.029 0.000 1.173 155 L HN 0.403 nan 8.230 nan 0.000 0.489 156 R N 4.023 124.538 120.500 0.026 0.000 2.604 156 R HA 0.388 4.728 4.340 -0.000 0.000 0.281 156 R C -1.178 175.149 176.300 0.044 0.000 1.020 156 R CA -0.969 55.162 56.100 0.052 0.000 0.899 156 R CB 1.824 32.175 30.300 0.084 0.000 1.205 156 R HN 0.542 nan 8.270 nan 0.000 0.450 157 Q N 1.253 121.091 119.800 0.063 0.000 2.261 157 Q HA 0.393 4.733 4.340 -0.000 0.000 0.252 157 Q C -0.115 175.963 176.000 0.130 0.000 0.915 157 Q CA -0.237 55.606 55.803 0.067 0.000 0.915 157 Q CB 1.796 30.563 28.738 0.048 0.000 1.204 157 Q HN 0.688 nan 8.270 nan 0.000 0.421 158 A N 2.221 125.140 122.820 0.164 0.000 2.313 158 A HA 0.317 4.637 4.320 -0.000 0.000 0.261 158 A C -0.410 177.303 177.584 0.213 0.000 1.090 158 A CA -0.450 51.758 52.037 0.286 0.000 0.807 158 A CB 0.155 19.385 19.000 0.383 0.000 1.055 158 A HN 0.641 nan 8.150 nan 0.000 0.492 159 F N 2.179 122.174 119.950 0.074 0.000 2.578 159 F HA 0.272 4.799 4.527 -0.000 0.000 0.381 159 F C 1.116 176.941 175.800 0.042 0.000 1.069 159 F CA 0.128 58.149 58.000 0.034 0.000 1.231 159 F CB 0.395 39.394 39.000 -0.002 0.000 1.086 159 F HN 0.516 nan 8.300 nan 0.000 0.564 160 S N 3.272 118.634 115.700 -0.565 0.000 2.510 160 S HA 0.321 4.790 4.470 -0.000 0.000 0.279 160 S C 0.202 174.541 174.600 -0.435 0.000 1.284 160 S CA -0.104 57.857 58.200 -0.398 0.000 1.059 160 S CB 0.370 63.372 63.200 -0.331 0.000 0.901 160 S HN 0.819 nan 8.310 nan 0.000 0.491 161 T N -0.324 114.140 114.554 -0.149 0.000 3.504 161 T HA 0.388 4.738 4.350 -0.000 0.000 0.286 161 T C -1.758 172.920 174.700 -0.036 0.000 1.530 161 T CA -1.471 60.605 62.100 -0.039 0.000 1.652 161 T CB 0.982 69.891 68.868 0.067 0.000 0.895 161 T HN 0.401 nan 8.240 nan 0.000 0.674 162 P HA -0.122 nan 4.420 nan 0.000 0.215 162 P C 1.105 178.391 177.300 -0.023 0.000 1.153 162 P CA 1.125 64.204 63.100 -0.035 0.000 0.853 162 P CB 0.246 31.926 31.700 -0.033 0.000 0.788 163 N N 0.107 118.825 118.700 0.030 0.000 2.216 163 N HA -0.076 4.664 4.740 -0.000 0.000 0.183 163 N C 2.041 177.468 175.510 -0.138 0.000 1.017 163 N CA 0.581 53.676 53.050 0.075 0.000 0.861 163 N CB -0.979 37.672 38.487 0.275 0.000 0.986 163 N HN 0.196 nan 8.380 nan 0.000 0.428 164 L N 0.696 121.745 121.223 -0.290 0.000 2.017 164 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 164 L C 2.226 178.840 176.870 -0.428 0.000 1.073 164 L CA 1.063 55.439 54.840 -0.775 0.000 0.745 164 L CB -0.279 41.546 42.059 -0.391 0.000 0.894 164 L HN 0.047 nan 8.230 nan 0.000 0.432 165 L N 0.597 121.693 121.223 -0.211 0.000 2.012 165 L HA -0.258 4.081 4.340 -0.000 0.000 0.210 165 L C 2.538 179.328 176.870 -0.133 0.000 1.073 165 L CA 2.304 57.062 54.840 -0.137 0.000 0.748 165 L CB -0.689 41.323 42.059 -0.079 0.000 0.891 165 L HN 0.269 nan 8.230 nan 0.000 0.431 166 K N -0.128 120.203 120.400 -0.115 0.000 2.002 166 K HA -0.231 4.089 4.320 -0.000 0.000 0.209 166 K C 2.163 178.710 176.600 -0.088 0.000 1.048 166 K CA 1.842 58.082 56.287 -0.078 0.000 0.930 166 K CB -0.465 32.011 32.500 -0.040 0.000 0.714 166 K HN 0.358 nan 8.250 nan 0.000 0.438 167 E N -0.077 120.046 120.200 -0.128 0.000 2.077 167 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 167 E C 1.463 177.996 176.600 -0.112 0.000 0.989 167 E CA 1.378 57.720 56.400 -0.097 0.000 0.800 167 E CB -0.160 29.483 29.700 -0.094 0.000 0.746 167 E HN 0.311 nan 8.360 nan 0.000 0.452 168 L N 0.754 121.864 121.223 -0.188 0.000 2.558 168 L HA 0.149 4.489 4.340 -0.000 0.000 0.225 168 L C 0.363 177.175 176.870 -0.097 0.000 1.128 168 L CA 0.347 55.109 54.840 -0.129 0.000 0.868 168 L CB -0.961 41.004 42.059 -0.156 0.000 1.006 168 L HN 0.166 nan 8.230 nan 0.000 0.454 169 N N 0.662 119.302 118.700 -0.099 0.000 2.667 169 N HA -0.235 4.505 4.740 -0.000 0.000 0.263 169 N C -0.815 174.632 175.510 -0.105 0.000 1.038 169 N CA 0.436 53.433 53.050 -0.087 0.000 0.749 169 N CB -0.914 37.533 38.487 -0.065 0.000 0.892 169 N HN 0.271 nan 8.380 nan 0.000 0.546 170 L N 0.579 121.731 121.223 -0.119 0.000 2.344 170 L HA 0.419 4.758 4.340 -0.000 0.000 0.272 170 L C 1.135 177.884 176.870 -0.203 0.000 1.035 170 L CA -0.977 53.773 54.840 -0.149 0.000 0.807 170 L CB 1.173 43.167 42.059 -0.108 0.000 1.237 170 L HN 0.145 nan 8.230 nan 0.000 0.442 171 K N 1.686 121.861 120.400 -0.376 0.000 2.168 171 K HA 0.538 4.858 4.320 -0.000 0.000 0.258 171 K C -0.781 175.631 176.600 -0.314 0.000 1.010 171 K CA -0.317 55.656 56.287 -0.524 0.000 0.929 171 K CB 1.642 33.404 32.500 -1.230 0.000 0.998 171 K HN 0.407 nan 8.250 nan 0.000 0.479 172 I N -0.516 120.031 120.570 -0.037 0.000 2.865 172 I HA 0.598 4.768 4.170 -0.000 0.000 0.302 172 I C -0.914 175.403 176.117 0.334 0.000 1.140 172 I CA -0.256 61.162 61.300 0.197 0.000 1.021 172 I CB 2.222 40.270 38.000 0.080 0.000 1.233 172 I HN 0.763 nan 8.210 nan 0.000 0.427 173 G N 4.681 113.650 108.800 0.282 0.000 2.506 173 G HA2 0.316 4.276 3.960 -0.000 0.000 0.292 173 G HA3 0.316 4.276 3.960 -0.000 0.000 0.292 173 G C -1.972 172.941 174.900 0.021 0.000 1.425 173 G CA -0.978 44.207 45.100 0.141 0.000 0.788 173 G HN 0.764 nan 8.290 nan 0.000 0.490 174 R N -0.429 120.051 120.500 -0.033 0.000 2.441 174 R HA 0.597 4.937 4.340 -0.000 0.000 0.284 174 R C -0.924 175.305 176.300 -0.118 0.000 1.070 174 R CA -0.536 55.517 56.100 -0.078 0.000 1.047 174 R CB 0.965 31.223 30.300 -0.071 0.000 1.016 174 R HN 0.463 nan 8.270 nan 0.000 0.477 175 L N 2.489 123.611 121.223 -0.168 0.000 2.317 175 L HA 0.428 4.768 4.340 -0.000 0.000 0.281 175 L C -1.215 175.563 176.870 -0.153 0.000 1.024 175 L CA 0.181 54.908 54.840 -0.188 0.000 0.810 175 L CB 2.226 44.096 42.059 -0.315 0.000 1.240 175 L HN 0.586 nan 8.230 nan 0.000 0.427 176 S N 2.461 118.127 115.700 -0.057 0.000 2.498 176 S HA 0.644 5.114 4.470 -0.000 0.000 0.317 176 S C -0.526 174.129 174.600 0.092 0.000 1.090 176 S CA -0.522 57.712 58.200 0.057 0.000 1.089 176 S CB 1.325 64.642 63.200 0.195 0.000 0.997 176 S HN 0.735 nan 8.310 nan 0.000 0.470 177 T N 2.476 116.950 114.554 -0.133 0.000 2.859 177 T HA 0.799 5.149 4.350 -0.000 0.000 0.281 177 T C 0.279 174.679 174.700 -0.501 0.000 1.005 177 T CA -0.624 61.327 62.100 -0.249 0.000 1.025 177 T CB 1.605 70.220 68.868 -0.421 0.000 0.977 177 T HN 0.755 nan 8.240 nan 0.000 0.458 178 G N 0.439 109.042 108.800 -0.329 0.000 2.698 178 G HA2 0.415 4.375 3.960 -0.000 0.000 0.293 178 G HA3 0.415 4.375 3.960 -0.000 0.000 0.293 178 G C -0.414 174.459 174.900 -0.045 0.000 1.437 178 G CA -0.615 44.291 45.100 -0.323 0.000 0.852 178 G HN 0.581 nan 8.290 nan 0.000 0.499 179 D N 0.033 120.427 120.400 -0.010 0.000 2.336 179 D HA 0.106 4.746 4.640 -0.000 0.000 0.229 179 D C 0.507 176.819 176.300 0.019 0.000 1.061 179 D CA 0.657 54.664 54.000 0.012 0.000 0.875 179 D CB 0.510 41.318 40.800 0.012 0.000 0.904 179 D HN 0.145 nan 8.370 nan 0.000 0.525 180 S N 0.564 116.289 115.700 0.040 0.000 2.501 180 S HA 0.190 4.660 4.470 -0.000 0.000 0.301 180 S C 0.757 175.368 174.600 0.018 0.000 1.096 180 S CA -0.656 57.564 58.200 0.034 0.000 1.063 180 S CB 2.562 65.792 63.200 0.051 0.000 1.042 180 S HN 0.043 nan 8.310 nan 0.000 0.494 181 L N 2.533 123.744 121.223 -0.020 0.000 2.270 181 L HA 0.134 4.473 4.340 -0.000 0.000 0.210 181 L C 0.817 177.652 176.870 -0.059 0.000 1.104 181 L CA 1.312 56.110 54.840 -0.070 0.000 0.804 181 L CB -0.428 41.574 42.059 -0.096 0.000 0.937 181 L HN 0.763 nan 8.230 nan 0.000 0.450 182 D N -0.375 120.009 120.400 -0.026 0.000 2.440 182 D HA 0.146 4.785 4.640 -0.000 0.000 0.269 182 D C -0.163 176.126 176.300 -0.018 0.000 1.249 182 D CA -0.410 53.575 54.000 -0.025 0.000 1.055 182 D CB 0.606 41.400 40.800 -0.010 0.000 1.104 182 D HN 0.137 nan 8.370 nan 0.000 0.561 183 M N 0.776 120.363 119.600 -0.021 0.000 2.149 183 M HA 0.242 4.722 4.480 -0.000 0.000 0.273 183 M C -0.847 175.448 176.300 -0.008 0.000 0.972 183 M CA -0.410 54.876 55.300 -0.023 0.000 0.984 183 M CB 1.408 33.980 32.600 -0.047 0.000 1.699 183 M HN 0.585 nan 8.290 nan 0.000 0.462 184 S N 2.487 118.191 115.700 0.006 0.000 2.624 184 S HA 0.295 4.765 4.470 -0.000 0.000 0.263 184 S C 0.811 175.414 174.600 0.005 0.000 1.287 184 S CA 0.018 58.224 58.200 0.010 0.000 0.990 184 S CB 1.009 64.221 63.200 0.021 0.000 0.950 184 S HN 0.747 nan 8.310 nan 0.000 0.561 185 T N 0.995 115.553 114.554 0.006 0.000 2.720 185 T HA -0.152 4.198 4.350 -0.000 0.000 0.268 185 T C 1.894 176.597 174.700 0.005 0.000 1.037 185 T CA 1.964 64.067 62.100 0.004 0.000 1.144 185 T CB -0.545 68.326 68.868 0.004 0.000 0.864 185 T HN 0.722 nan 8.240 nan 0.000 0.444 186 Q N 1.341 121.147 119.800 0.011 0.000 2.084 186 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 186 Q C 1.821 177.834 176.000 0.021 0.000 0.978 186 Q CA 1.671 57.484 55.803 0.017 0.000 0.844 186 Q CB -0.519 28.233 28.738 0.023 0.000 0.898 186 Q HN 0.412 nan 8.270 nan 0.000 0.426 187 D N 0.149 120.564 120.400 0.025 0.000 2.104 187 D HA -0.202 4.438 4.640 -0.000 0.000 0.194 187 D C 1.650 177.912 176.300 -0.064 0.000 0.994 187 D CA 1.519 55.524 54.000 0.008 0.000 0.830 187 D CB -0.289 40.507 40.800 -0.008 0.000 0.959 187 D HN 0.566 nan 8.370 nan 0.000 0.452 188 E N 0.140 120.315 120.200 -0.042 0.000 2.085 188 E HA -0.165 4.184 4.350 -0.000 0.000 0.194 188 E C 1.774 178.350 176.600 -0.040 0.000 0.994 188 E CA 1.511 57.893 56.400 -0.030 0.000 0.801 188 E CB 0.101 29.802 29.700 0.003 0.000 0.743 188 E HN 0.104 nan 8.360 nan 0.000 0.453 189 T N 1.403 115.943 114.554 -0.024 0.000 2.684 189 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 189 T C 1.851 176.532 174.700 -0.031 0.000 1.036 189 T CA 1.427 63.512 62.100 -0.024 0.000 1.148 189 T CB -0.182 68.680 68.868 -0.010 0.000 0.863 189 T HN 0.177 nan 8.240 nan 0.000 0.436 190 L N -0.012 121.202 121.223 -0.016 0.000 2.109 190 L HA 0.052 4.392 4.340 -0.000 0.000 0.207 190 L C 2.435 179.287 176.870 -0.030 0.000 1.086 190 L CA 0.954 55.793 54.840 -0.002 0.000 0.760 190 L CB -0.553 41.536 42.059 0.050 0.000 0.910 190 L HN 0.256 nan 8.230 nan 0.000 0.437 191 I N -0.008 120.516 120.570 -0.078 0.000 2.252 191 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 191 I C 2.431 178.421 176.117 -0.212 0.000 1.102 191 I CA 1.441 62.657 61.300 -0.141 0.000 1.385 191 I CB -0.133 37.758 38.000 -0.182 0.000 1.064 191 I HN 0.165 nan 8.210 nan 0.000 0.414 192 I N 0.767 121.217 120.570 -0.201 0.000 2.286 192 I HA -0.281 3.889 4.170 -0.000 0.000 0.248 192 I C 2.767 178.793 176.117 -0.152 0.000 1.115 192 I CA 1.279 62.447 61.300 -0.221 0.000 1.392 192 I CB -0.429 37.482 38.000 -0.148 0.000 1.065 192 I HN 0.187 nan 8.210 nan 0.000 0.418 193 A N 0.571 123.332 122.820 -0.099 0.000 1.930 193 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 193 A C 1.926 179.472 177.584 -0.064 0.000 1.175 193 A CA 1.528 53.526 52.037 -0.065 0.000 0.627 193 A CB -0.490 18.488 19.000 -0.037 0.000 0.815 193 A HN 0.405 nan 8.150 nan 0.000 0.443 194 N N 0.302 118.961 118.700 -0.069 0.000 2.398 194 N HA -0.014 4.726 4.740 -0.000 0.000 0.188 194 N C -0.689 174.768 175.510 -0.088 0.000 1.122 194 N CA 0.671 53.686 53.050 -0.058 0.000 0.866 194 N CB -0.079 38.389 38.487 -0.032 0.000 0.970 194 N HN 0.375 nan 8.380 nan 0.000 0.462 195 D N -0.134 120.187 120.400 -0.132 0.000 2.751 195 D HA -0.179 4.461 4.640 -0.000 0.000 0.233 195 D C 0.022 176.219 176.300 -0.171 0.000 1.149 195 D CA 0.568 54.473 54.000 -0.158 0.000 0.682 195 D CB -1.350 39.390 40.800 -0.100 0.000 1.068 195 D HN 0.301 nan 8.370 nan 0.000 0.429 196 A N -0.316 122.380 122.820 -0.207 0.000 2.407 196 A HA 0.406 4.726 4.320 -0.000 0.000 0.248 196 A C 1.475 178.949 177.584 -0.183 0.000 1.082 196 A CA 0.360 52.301 52.037 -0.160 0.000 0.785 196 A CB 0.725 19.666 19.000 -0.099 0.000 1.020 196 A HN 0.121 nan 8.150 nan 0.000 0.489 197 T N 1.167 115.669 114.554 -0.086 0.000 3.023 197 T HA 0.273 4.622 4.350 -0.000 0.000 0.249 197 T C 0.318 175.025 174.700 0.012 0.000 1.050 197 T CA 0.621 62.699 62.100 -0.037 0.000 1.088 197 T CB -0.288 68.504 68.868 -0.126 0.000 0.946 197 T HN 0.450 nan 8.240 nan 0.000 0.480 198 L N 0.841 122.024 121.223 -0.067 0.000 2.341 198 L HA 0.632 4.972 4.340 -0.000 0.000 0.267 198 L C -0.539 176.329 176.870 -0.004 0.000 1.009 198 L CA -1.081 53.691 54.840 -0.114 0.000 0.819 198 L CB 2.290 44.194 42.059 -0.258 0.000 1.323 198 L HN -0.179 nan 8.230 nan 0.000 0.425 199 K N 1.738 122.115 120.400 -0.038 0.000 2.471 199 K HA 0.456 4.776 4.320 -0.000 0.000 0.252 199 K C -1.837 174.738 176.600 -0.041 0.000 0.938 199 K CA -0.469 55.819 56.287 0.002 0.000 0.796 199 K CB 1.811 34.298 32.500 -0.022 0.000 1.161 199 K HN 0.774 nan 8.250 nan 0.000 0.425 200 D N 3.262 123.655 120.400 -0.012 0.000 2.867 200 D HA 0.227 4.867 4.640 -0.000 0.000 0.308 200 D C 0.021 176.305 176.300 -0.027 0.000 1.202 200 D CA -0.545 53.429 54.000 -0.043 0.000 1.035 200 D CB 0.883 41.653 40.800 -0.050 0.000 1.427 200 D HN 0.548 nan 8.370 nan 0.000 0.570 201 M N -0.830 118.747 119.600 -0.038 0.000 2.347 201 M HA 0.271 4.751 4.480 -0.000 0.000 0.324 201 M C -0.021 176.273 176.300 -0.011 0.000 1.028 201 M CA 0.102 55.387 55.300 -0.025 0.000 0.988 201 M CB 0.985 33.570 32.600 -0.025 0.000 1.528 201 M HN 0.274 nan 8.290 nan 0.000 0.550 202 E N -0.440 119.751 120.200 -0.015 0.000 2.550 202 E HA 0.213 4.563 4.350 -0.000 0.000 0.206 202 E C 1.822 178.424 176.600 0.004 0.000 0.845 202 E CA 0.595 57.004 56.400 0.015 0.000 1.461 202 E CB -0.276 29.453 29.700 0.048 0.000 1.452 202 E HN 0.301 nan 8.360 nan 0.000 0.780 203 G N 1.786 110.578 108.800 -0.014 0.000 2.681 203 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.220 203 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.220 203 G C 1.672 176.515 174.900 -0.094 0.000 1.210 203 G CA 1.909 47.008 45.100 -0.003 0.000 0.783 203 G HN 0.388 nan 8.290 nan 0.000 0.609 204 A N 0.695 123.261 122.820 -0.422 0.000 1.978 204 A HA 0.250 4.570 4.320 -0.000 0.000 0.220 204 A C 2.790 180.161 177.584 -0.355 0.000 1.170 204 A CA 2.442 54.073 52.037 -0.676 0.000 0.636 204 A CB -0.637 17.342 19.000 -1.702 0.000 0.810 204 A HN 1.029 nan 8.150 nan 0.000 0.448 205 A N -0.721 122.018 122.820 -0.135 0.000 1.897 205 A HA 0.093 4.413 4.320 -0.000 0.000 0.215 205 A C 2.175 179.892 177.584 0.222 0.000 1.181 205 A CA 1.493 53.662 52.037 0.220 0.000 0.620 205 A CB -0.745 18.385 19.000 0.217 0.000 0.821 205 A HN 0.355 nan 8.150 nan 0.000 0.443 206 V N -0.007 120.005 119.914 0.162 0.000 2.407 206 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 206 V C 3.020 179.215 176.094 0.168 0.000 1.055 206 V CA 1.863 64.254 62.300 0.152 0.000 1.049 206 V CB -1.149 30.758 31.823 0.139 0.000 0.662 206 V HN 0.593 nan 8.190 nan 0.000 0.455 207 A N -0.911 122.057 122.820 0.246 0.000 1.930 207 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 207 A C 2.150 179.845 177.584 0.185 0.000 1.175 207 A CA 1.899 54.081 52.037 0.242 0.000 0.627 207 A CB -0.722 18.449 19.000 0.286 0.000 0.815 207 A HN 0.639 nan 8.150 nan 0.000 0.443 208 Y N 0.777 121.145 120.300 0.114 0.000 2.145 208 Y HA -0.198 4.353 4.550 0.000 0.000 0.286 208 Y C 2.294 178.262 175.900 0.115 0.000 1.145 208 Y CA 2.086 60.262 58.100 0.127 0.000 1.148 208 Y CB -0.404 38.161 38.460 0.176 0.000 0.981 208 Y HN 0.064 nan 8.280 nan 0.000 0.507 209 V N 0.527 120.500 119.914 0.099 0.000 2.358 209 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 209 V C 2.706 178.788 176.094 -0.020 0.000 1.047 209 V CA 1.753 64.070 62.300 0.029 0.000 1.035 209 V CB -1.647 30.276 31.823 0.167 0.000 0.658 209 V HN 0.561 nan 8.190 nan 0.000 0.452 210 A N 0.021 122.840 122.820 -0.001 0.000 1.933 210 A HA -0.294 4.026 4.320 -0.000 0.000 0.218 210 A C 2.081 179.637 177.584 -0.046 0.000 1.175 210 A CA 2.117 54.135 52.037 -0.032 0.000 0.628 210 A CB -0.623 18.354 19.000 -0.038 0.000 0.814 210 A HN 0.573 nan 8.150 nan 0.000 0.444 211 D N 0.039 120.407 120.400 -0.052 0.000 2.097 211 D HA -0.109 4.531 4.640 -0.000 0.000 0.197 211 D C 1.890 178.130 176.300 -0.101 0.000 0.984 211 D CA 1.160 55.124 54.000 -0.059 0.000 0.826 211 D CB -0.312 40.458 40.800 -0.050 0.000 0.973 211 D HN 0.400 nan 8.370 nan 0.000 0.460 212 L N -0.161 120.947 121.223 -0.192 0.000 2.043 212 L HA -0.147 4.193 4.340 -0.000 0.000 0.212 212 L C 2.119 178.955 176.870 -0.057 0.000 1.075 212 L CA 0.826 55.572 54.840 -0.157 0.000 0.752 212 L CB -0.243 41.689 42.059 -0.212 0.000 0.891 212 L HN 0.147 nan 8.230 nan 0.000 0.432 213 L N -0.743 120.453 121.223 -0.044 0.000 2.653 213 L HA 0.073 4.413 4.340 -0.000 0.000 0.231 213 L C 0.381 177.220 176.870 -0.052 0.000 1.153 213 L CA -0.086 54.731 54.840 -0.038 0.000 0.933 213 L CB -0.106 41.923 42.059 -0.049 0.000 1.175 213 L HN 0.166 nan 8.230 nan 0.000 0.473 214 K N 1.264 121.635 120.400 -0.048 0.000 3.257 214 K HA -0.173 4.147 4.320 -0.000 0.000 0.270 214 K C -0.546 176.012 176.600 -0.069 0.000 0.984 214 K CA 0.470 56.730 56.287 -0.045 0.000 0.739 214 K CB -1.254 31.225 32.500 -0.034 0.000 1.351 214 K HN 0.182 nan 8.250 nan 0.000 0.463 215 I N 0.567 121.087 120.570 -0.084 0.000 2.406 215 I HA 0.270 4.440 4.170 -0.000 0.000 0.290 215 I C -2.090 173.936 176.117 -0.152 0.000 0.999 215 I CA -2.876 58.347 61.300 -0.128 0.000 1.124 215 I CB 1.163 39.085 38.000 -0.129 0.000 1.289 215 I HN -0.144 nan 8.210 nan 0.000 0.441 216 P HA 0.098 nan 4.420 nan 0.000 0.265 216 P C -0.545 176.608 177.300 -0.246 0.000 1.193 216 P CA 0.100 63.004 63.100 -0.327 0.000 0.765 216 P CB 0.907 32.068 31.700 -0.898 0.000 0.823 217 V N 4.959 124.798 119.914 -0.126 0.000 2.656 217 V HA 0.653 4.773 4.120 -0.000 0.000 0.307 217 V C -0.702 175.261 176.094 -0.218 0.000 1.051 217 V CA -0.771 61.386 62.300 -0.239 0.000 0.893 217 V CB 2.167 33.815 31.823 -0.292 0.000 0.999 217 V HN 0.392 nan 8.190 nan 0.000 0.426 218 V N 3.636 123.332 119.914 -0.363 0.000 2.914 218 V HA 0.784 4.904 4.120 -0.000 0.000 0.314 218 V C -1.168 174.653 176.094 -0.456 0.000 1.084 218 V CA -0.823 61.357 62.300 -0.200 0.000 0.963 218 V CB 1.868 33.677 31.823 -0.024 0.000 1.025 218 V HN 0.704 nan 8.190 nan 0.000 0.432 219 F N 2.159 122.134 119.950 0.042 0.000 2.532 219 F HA 0.787 5.314 4.527 -0.000 0.000 0.321 219 F C -0.272 175.574 175.800 0.076 0.000 1.089 219 F CA -0.928 57.102 58.000 0.049 0.000 0.926 219 F CB 2.104 41.128 39.000 0.041 0.000 1.168 219 F HN 0.340 nan 8.300 nan 0.000 0.459 220 L N 4.203 125.583 121.223 0.262 0.000 2.377 220 L HA 0.483 4.823 4.340 -0.000 0.000 0.270 220 L C -0.806 176.195 176.870 0.218 0.000 0.991 220 L CA -0.711 54.260 54.840 0.218 0.000 0.851 220 L CB 1.366 43.541 42.059 0.193 0.000 1.218 220 L HN 0.460 nan 8.230 nan 0.000 0.420 221 K N 3.235 123.765 120.400 0.217 0.000 2.394 221 K HA 0.641 4.961 4.320 -0.000 0.000 0.260 221 K C -0.615 176.094 176.600 0.183 0.000 0.967 221 K CA -0.390 55.998 56.287 0.169 0.000 0.855 221 K CB 2.562 35.126 32.500 0.107 0.000 1.101 221 K HN 0.557 nan 8.250 nan 0.000 0.433 222 A N 3.109 126.017 122.820 0.147 0.000 2.260 222 A HA 0.378 4.698 4.320 -0.000 0.000 0.308 222 A C 0.023 177.679 177.584 0.120 0.000 1.254 222 A CA -0.677 51.447 52.037 0.146 0.000 0.874 222 A CB 0.464 19.533 19.000 0.116 0.000 1.153 222 A HN 0.412 nan 8.150 nan 0.000 0.527 223 V N 3.798 123.789 119.914 0.128 0.000 2.446 223 V HA 0.113 4.233 4.120 -0.000 0.000 0.276 223 V C 1.529 177.672 176.094 0.082 0.000 1.030 223 V CA 1.150 63.498 62.300 0.078 0.000 1.033 223 V CB 0.233 32.107 31.823 0.084 0.000 0.993 223 V HN 1.074 nan 8.190 nan 0.000 0.477 224 T N -0.322 114.289 114.554 0.095 0.000 3.014 224 T HA 0.169 4.519 4.350 -0.000 0.000 0.250 224 T C 0.245 175.007 174.700 0.103 0.000 1.060 224 T CA 0.153 62.332 62.100 0.132 0.000 1.040 224 T CB 0.126 69.169 68.868 0.291 0.000 0.971 224 T HN 0.786 nan 8.240 nan 0.000 0.497 225 D N 0.471 120.901 120.400 0.050 0.000 2.654 225 D HA 0.301 4.941 4.640 -0.000 0.000 0.231 225 D C -1.299 174.957 176.300 -0.073 0.000 1.239 225 D CA -0.823 53.180 54.000 0.005 0.000 0.790 225 D CB 1.542 42.357 40.800 0.025 0.000 1.480 225 D HN 0.147 nan 8.370 nan 0.000 0.442 226 L N 1.794 122.966 121.223 -0.085 0.000 2.262 226 L HA 0.220 4.560 4.340 -0.000 0.000 0.288 226 L C 1.577 178.321 176.870 -0.210 0.000 1.035 226 L CA -0.884 53.869 54.840 -0.145 0.000 0.820 226 L CB 1.872 43.885 42.059 -0.077 0.000 1.204 226 L HN 0.302 nan 8.230 nan 0.000 0.424 227 V N 1.243 120.918 119.914 -0.398 0.000 2.469 227 V HA -0.221 3.899 4.120 -0.000 0.000 0.251 227 V C 1.495 177.424 176.094 -0.275 0.000 1.064 227 V CA 1.969 64.007 62.300 -0.438 0.000 1.066 227 V CB -0.568 30.745 31.823 -0.850 0.000 0.667 227 V HN 0.953 nan 8.190 nan 0.000 0.461 228 D N -0.244 120.021 120.400 -0.224 0.000 2.427 228 D HA 0.206 4.846 4.640 -0.000 0.000 0.224 228 D C 0.832 177.116 176.300 -0.025 0.000 1.157 228 D CA 0.446 54.425 54.000 -0.035 0.000 0.828 228 D CB 0.014 40.880 40.800 0.111 0.000 0.974 228 D HN 0.318 nan 8.370 nan 0.000 0.498 229 G N 0.862 109.629 108.800 -0.055 0.000 2.531 229 G HA2 0.316 4.276 3.960 -0.000 0.000 0.253 229 G HA3 0.316 4.276 3.960 -0.000 0.000 0.253 229 G C 0.342 175.230 174.900 -0.020 0.000 1.439 229 G CA 0.046 45.128 45.100 -0.030 0.000 1.056 229 G HN 0.197 nan 8.290 nan 0.000 0.555 230 D N -1.890 118.502 120.400 -0.013 0.000 2.455 230 D HA 0.097 4.737 4.640 -0.000 0.000 0.228 230 D C 0.669 176.964 176.300 -0.008 0.000 1.070 230 D CA 0.132 54.127 54.000 -0.008 0.000 0.881 230 D CB 0.217 41.015 40.800 -0.003 0.000 1.087 230 D HN 0.260 nan 8.370 nan 0.000 0.498 231 K N 0.947 121.342 120.400 -0.009 0.000 2.258 231 K HA 0.341 4.661 4.320 -0.000 0.000 0.264 231 K C -2.394 174.203 176.600 -0.005 0.000 1.007 231 K CA -1.592 54.693 56.287 -0.004 0.000 0.941 231 K CB 0.296 32.796 32.500 -0.000 0.000 0.966 231 K HN 0.012 nan 8.250 nan 0.000 0.480 232 P HA 0.006 nan 4.420 nan 0.000 0.268 232 P C 0.212 177.519 177.300 0.012 0.000 1.204 232 P CA 0.050 63.153 63.100 0.005 0.000 0.768 232 P CB 0.730 32.437 31.700 0.012 0.000 0.842 233 T N 2.229 116.783 114.554 0.000 0.000 2.607 233 T HA -0.258 4.091 4.350 -0.000 0.000 0.267 233 T C 1.774 176.514 174.700 0.067 0.000 1.049 233 T CA 2.148 64.249 62.100 0.001 0.000 1.162 233 T CB -0.731 68.112 68.868 -0.041 0.000 0.863 233 T HN 0.474 nan 8.240 nan 0.000 0.424 234 A N 1.562 124.424 122.820 0.069 0.000 1.892 234 A HA -0.214 4.105 4.320 -0.000 0.000 0.218 234 A C 2.218 179.891 177.584 0.149 0.000 1.188 234 A CA 2.054 54.174 52.037 0.138 0.000 0.631 234 A CB -0.701 18.354 19.000 0.090 0.000 0.822 234 A HN 0.648 nan 8.150 nan 0.000 0.447 235 E N -0.887 119.360 120.200 0.079 0.000 2.051 235 E HA -0.234 4.116 4.350 -0.000 0.000 0.192 235 E C 2.127 178.753 176.600 0.044 0.000 0.991 235 E CA 1.327 57.756 56.400 0.047 0.000 0.799 235 E CB -0.204 29.512 29.700 0.026 0.000 0.748 235 E HN 0.830 nan 8.360 nan 0.000 0.449 236 E N 0.349 120.584 120.200 0.058 0.000 2.077 236 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 236 E C 1.885 178.537 176.600 0.087 0.000 0.989 236 E CA 0.811 57.242 56.400 0.051 0.000 0.800 236 E CB -0.142 29.583 29.700 0.042 0.000 0.746 236 E HN 0.174 nan 8.360 nan 0.000 0.452 237 F N 1.493 121.430 119.950 -0.021 0.000 2.046 237 F HA -0.209 4.318 4.527 -0.000 0.000 0.297 237 F C 1.796 177.590 175.800 -0.010 0.000 1.123 237 F CA 1.667 59.657 58.000 -0.017 0.000 1.199 237 F CB -0.575 38.415 39.000 -0.017 0.000 0.972 237 F HN 0.014 nan 8.300 nan 0.000 0.474 238 L N 0.040 121.082 121.223 -0.303 0.000 2.083 238 L HA -0.229 4.111 4.340 -0.000 0.000 0.209 238 L C 2.663 179.391 176.870 -0.237 0.000 1.083 238 L CA 1.762 56.366 54.840 -0.394 0.000 0.752 238 L CB -0.994 40.962 42.059 -0.171 0.000 0.899 238 L HN 0.344 nan 8.230 nan 0.000 0.433 239 Q N 0.347 120.072 119.800 -0.124 0.000 2.124 239 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 239 Q C 1.452 177.402 176.000 -0.083 0.000 0.977 239 Q CA 1.421 57.176 55.803 -0.080 0.000 0.850 239 Q CB 0.173 28.888 28.738 -0.038 0.000 0.901 239 Q HN 0.534 nan 8.270 nan 0.000 0.429 240 N N 0.206 118.854 118.700 -0.086 0.000 2.299 240 N HA -0.034 4.706 4.740 -0.000 0.000 0.187 240 N C 1.552 177.008 175.510 -0.089 0.000 1.099 240 N CA 0.049 53.063 53.050 -0.060 0.000 0.867 240 N CB 0.203 38.685 38.487 -0.009 0.000 0.974 240 N HN 0.173 nan 8.380 nan 0.000 0.477 241 L N 1.677 122.782 121.223 -0.196 0.000 1.997 241 L HA -0.224 4.116 4.340 -0.000 0.000 0.216 241 L C 1.940 178.741 176.870 -0.116 0.000 1.074 241 L CA 1.920 56.626 54.840 -0.223 0.000 0.763 241 L CB -1.244 40.563 42.059 -0.420 0.000 0.890 241 L HN 0.052 nan 8.230 nan 0.000 0.434 242 T N -0.612 113.877 114.554 -0.109 0.000 2.652 242 T HA -0.201 4.149 4.350 -0.000 0.000 0.267 242 T C 1.913 176.582 174.700 -0.052 0.000 1.039 242 T CA 2.434 64.490 62.100 -0.073 0.000 1.153 242 T CB -0.731 68.097 68.868 -0.068 0.000 0.863 242 T HN 0.441 nan 8.240 nan 0.000 0.428 243 V N 0.206 120.094 119.914 -0.044 0.000 2.427 243 V HA -0.063 4.057 4.120 -0.000 0.000 0.248 243 V C 2.438 178.522 176.094 -0.018 0.000 1.051 243 V CA 1.206 63.488 62.300 -0.030 0.000 1.048 243 V CB -1.273 30.536 31.823 -0.024 0.000 0.666 243 V HN 0.324 nan 8.190 nan 0.000 0.456 244 V N 2.257 122.165 119.914 -0.011 0.000 2.427 244 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 244 V C 3.024 179.127 176.094 0.015 0.000 1.051 244 V CA 2.469 64.777 62.300 0.013 0.000 1.048 244 V CB -1.143 30.701 31.823 0.035 0.000 0.666 244 V HN 0.832 nan 8.190 nan 0.000 0.456 245 T N -1.239 113.315 114.554 -0.000 0.000 2.915 245 T HA -0.049 4.301 4.350 -0.000 0.000 0.269 245 T C 1.888 176.576 174.700 -0.021 0.000 1.071 245 T CA 1.227 63.325 62.100 -0.002 0.000 1.132 245 T CB -0.308 68.550 68.868 -0.016 0.000 0.878 245 T HN 0.442 nan 8.240 nan 0.000 0.479 246 A N 1.747 124.550 122.820 -0.029 0.000 1.930 246 A HA 0.433 4.752 4.320 -0.000 0.000 0.217 246 A C 2.781 180.347 177.584 -0.030 0.000 1.175 246 A CA 1.491 53.504 52.037 -0.040 0.000 0.627 246 A CB -1.270 17.706 19.000 -0.041 0.000 0.815 246 A HN 0.683 nan 8.150 nan 0.000 0.443 247 A N -0.465 122.348 122.820 -0.011 0.000 1.930 247 A HA 0.013 4.333 4.320 -0.000 0.000 0.217 247 A C 2.098 179.689 177.584 0.012 0.000 1.175 247 A CA 1.614 53.652 52.037 0.001 0.000 0.627 247 A CB -0.573 18.435 19.000 0.013 0.000 0.815 247 A HN 0.661 nan 8.150 nan 0.000 0.443 248 L N 0.195 121.432 121.223 0.022 0.000 2.046 248 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 248 L C 2.337 179.220 176.870 0.022 0.000 1.077 248 L CA 2.677 57.542 54.840 0.042 0.000 0.747 248 L CB -0.571 41.518 42.059 0.051 0.000 0.896 248 L HN 0.545 nan 8.230 nan 0.000 0.432 249 E N -0.162 120.026 120.200 -0.020 0.000 2.077 249 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 249 E C 2.072 178.643 176.600 -0.047 0.000 0.989 249 E CA 1.392 57.756 56.400 -0.060 0.000 0.800 249 E CB -0.581 29.054 29.700 -0.108 0.000 0.746 249 E HN 0.576 nan 8.360 nan 0.000 0.452 250 G N 0.111 108.888 108.800 -0.038 0.000 2.469 250 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.219 250 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.219 250 G C 1.705 176.610 174.900 0.008 0.000 1.150 250 G CA 1.574 46.657 45.100 -0.029 0.000 0.763 250 G HN 0.345 nan 8.290 nan 0.000 0.561 251 T N 1.382 115.954 114.554 0.030 0.000 2.812 251 T HA 0.146 4.495 4.350 -0.000 0.000 0.264 251 T C 2.829 177.591 174.700 0.103 0.000 1.042 251 T CA 1.264 63.397 62.100 0.054 0.000 1.140 251 T CB -0.316 68.584 68.868 0.054 0.000 0.870 251 T HN 0.368 nan 8.240 nan 0.000 0.445 252 A N 1.370 124.268 122.820 0.129 0.000 1.940 252 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 252 A C 2.519 180.272 177.584 0.283 0.000 1.176 252 A CA 2.069 54.248 52.037 0.237 0.000 0.631 252 A CB -1.250 17.869 19.000 0.198 0.000 0.814 252 A HN 0.458 nan 8.150 nan 0.000 0.446 253 T N -0.058 114.605 114.554 0.182 0.000 2.746 253 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 253 T C 1.907 176.741 174.700 0.222 0.000 1.039 253 T CA 1.723 63.947 62.100 0.206 0.000 1.142 253 T CB -0.185 68.642 68.868 -0.069 0.000 0.866 253 T HN 0.562 nan 8.240 nan 0.000 0.444 254 K N 0.518 121.007 120.400 0.148 0.000 2.097 254 K HA -0.004 4.315 4.320 -0.000 0.000 0.205 254 K C 2.299 179.017 176.600 0.196 0.000 1.050 254 K CA 0.773 57.149 56.287 0.149 0.000 0.938 254 K CB -0.302 32.249 32.500 0.086 0.000 0.718 254 K HN 0.157 nan 8.250 nan 0.000 0.442 255 V N 1.866 121.892 119.914 0.188 0.000 2.358 255 V HA -0.238 3.881 4.120 -0.000 0.000 0.246 255 V C 2.216 178.459 176.094 0.248 0.000 1.047 255 V CA 1.338 63.756 62.300 0.196 0.000 1.035 255 V CB -0.342 31.578 31.823 0.160 0.000 0.658 255 V HN 0.264 nan 8.190 nan 0.000 0.452 256 I N 0.723 121.448 120.570 0.259 0.000 2.226 256 I HA -0.184 3.986 4.170 -0.000 0.000 0.245 256 I C 2.286 178.543 176.117 0.234 0.000 1.100 256 I CA 1.546 62.969 61.300 0.204 0.000 1.374 256 I CB -1.414 36.660 38.000 0.122 0.000 1.057 256 I HN 0.404 nan 8.210 nan 0.000 0.413 257 N N 0.335 119.211 118.700 0.293 0.000 2.309 257 N HA -0.194 4.546 4.740 -0.000 0.000 0.182 257 N C 1.845 177.482 175.510 0.212 0.000 1.018 257 N CA 0.994 54.208 53.050 0.275 0.000 0.876 257 N CB -0.387 38.266 38.487 0.275 0.000 0.972 257 N HN 0.298 nan 8.380 nan 0.000 0.434 258 F N 1.519 121.529 119.950 0.098 0.000 2.163 258 F HA 0.109 4.636 4.527 -0.000 0.000 0.297 258 F C 2.088 177.921 175.800 0.054 0.000 1.094 258 F CA 0.690 58.731 58.000 0.068 0.000 1.290 258 F CB -0.102 38.935 39.000 0.062 0.000 1.017 258 F HN -0.124 nan 8.300 nan 0.000 0.483 259 I N 0.137 120.809 120.570 0.171 0.000 2.394 259 I HA -0.249 3.921 4.170 -0.000 0.000 0.251 259 I C 0.508 176.606 176.117 -0.031 0.000 1.136 259 I CA 0.527 61.863 61.300 0.060 0.000 1.425 259 I CB -0.828 37.224 38.000 0.086 0.000 1.079 259 I HN 0.075 nan 8.210 nan 0.000 0.425 260 N N 1.351 120.050 118.700 -0.003 0.000 2.365 260 N HA 0.043 4.783 4.740 -0.000 0.000 0.265 260 N C 0.913 176.382 175.510 -0.068 0.000 1.288 260 N CA 1.355 54.393 53.050 -0.020 0.000 0.869 260 N CB 0.446 38.944 38.487 0.018 0.000 1.071 260 N HN 0.405 nan 8.380 nan 0.000 0.480 261 G N 2.396 111.159 108.800 -0.063 0.000 2.205 261 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.261 261 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.261 261 G C 0.324 175.174 174.900 -0.084 0.000 0.980 261 G CA 0.195 45.253 45.100 -0.070 0.000 0.632 261 G HN 0.652 nan 8.290 nan 0.000 0.533 262 R N 0.425 120.864 120.500 -0.100 0.000 2.596 262 R HA 0.536 4.876 4.340 -0.000 0.000 0.267 262 R C 0.261 176.531 176.300 -0.050 0.000 1.026 262 R CA -0.100 55.940 56.100 -0.099 0.000 1.087 262 R CB 0.579 30.781 30.300 -0.164 0.000 1.132 262 R HN 0.498 nan 8.270 nan 0.000 0.531 263 N N -0.326 118.358 118.700 -0.026 0.000 2.459 263 N HA 0.166 4.906 4.740 -0.000 0.000 0.288 263 N C 0.705 176.241 175.510 0.043 0.000 1.186 263 N CA -0.719 52.330 53.050 -0.002 0.000 0.917 263 N CB 0.708 39.196 38.487 0.001 0.000 1.219 263 N HN 0.427 nan 8.380 nan 0.000 0.525 264 L N -0.646 120.609 121.223 0.054 0.000 2.129 264 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 264 L C 2.220 179.256 176.870 0.277 0.000 1.087 264 L CA 1.363 56.298 54.840 0.159 0.000 0.757 264 L CB -0.469 41.624 42.059 0.056 0.000 0.896 264 L HN 0.783 nan 8.230 nan 0.000 0.434 265 S N -0.813 114.982 115.700 0.159 0.000 2.474 265 S HA -0.135 4.335 4.470 -0.000 0.000 0.235 265 S C 1.151 175.804 174.600 0.088 0.000 0.997 265 S CA 1.112 59.383 58.200 0.118 0.000 0.949 265 S CB -0.151 63.091 63.200 0.070 0.000 0.766 265 S HN 0.395 nan 8.310 nan 0.000 0.517 266 D N 0.715 121.169 120.400 0.091 0.000 2.402 266 D HA 0.315 4.955 4.640 -0.000 0.000 0.216 266 D C 0.263 176.652 176.300 0.148 0.000 1.128 266 D CA -0.079 53.967 54.000 0.078 0.000 0.833 266 D CB 0.222 41.035 40.800 0.021 0.000 0.971 266 D HN 0.390 nan 8.370 nan 0.000 0.503 267 L N 0.000 121.347 121.223 0.206 0.000 2.949 267 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 267 L CA 0.000 55.036 54.840 0.327 0.000 0.813 267 L CB 0.000 42.264 42.059 0.342 0.000 0.961 267 L HN 0.000 nan 8.230 nan 0.000 0.502