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 1sdw_1_A DATA FIRST_RESID 45 DATA SEQUENCE NEcLGTIGPV TPLDASDFAL DIRMPGVTPK ESDTYFcMSM RLPVDEEAFV DATA SEQUENCE IDFKPRASMD TVHHMLLFGc NMPSSTGSYW FcDEGTcTDK ANILYAWARN DATA SEQUENCE APPTRLPKGV GFRVGGETGS KYFVLQVHYG DISAFRDNHK DcSGVSVHLT DATA SEQUENCE RVPQPLIAGM YLMMSVDTVI PPGEKVVNAD ISCQYKMYPM HVFAYRVHTH DATA SEQUENCE HLGKVVSGYR VRNGQWTLIG RQNPQLPQAF YPVEHPVDVT FGDILAARCV DATA SEQUENCE FTGEGRTEAT HIGGTSSDEM CNLYIMYYME AKYALSFMTC TKNVAPDMFR DATA SEQUENCE TIPAEANIPI PV 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 45 N HA 0.000 nan 4.740 nan 0.000 0.220 45 N C 0.000 175.465 175.510 -0.076 0.000 1.280 45 N CA 0.000 52.991 53.050 -0.098 0.000 0.885 45 N CB 0.000 38.417 38.487 -0.116 0.000 1.341 46 E N -0.508 119.654 120.200 -0.063 0.000 3.680 46 E HA -0.237 4.113 4.350 0.000 0.000 0.309 46 E C -0.276 176.297 176.600 -0.045 0.000 0.793 46 E CA 0.974 57.341 56.400 -0.055 0.000 1.083 46 E CB -1.538 28.124 29.700 -0.064 0.000 1.548 46 E HN 0.556 nan 8.360 nan 0.000 0.456 47 c N 0.307 118.882 118.600 -0.041 0.000 2.727 47 c HA 0.097 4.667 4.570 0.000 0.000 0.401 47 c C 1.119 175.194 174.090 -0.024 0.000 1.294 47 c CA -0.355 55.956 56.329 -0.030 0.000 2.134 47 c CB -0.301 42.194 42.510 -0.025 0.000 2.724 47 c HN 0.235 nan 8.230 nan 0.000 0.677 48 L N 3.079 124.291 121.223 -0.017 0.000 2.615 48 L HA 0.315 4.655 4.340 0.000 0.000 0.271 48 L C 1.052 177.916 176.870 -0.011 0.000 1.183 48 L CA 0.571 55.403 54.840 -0.012 0.000 0.933 48 L CB -0.824 41.233 42.059 -0.004 0.000 1.199 48 L HN 0.895 nan 8.230 nan 0.000 0.487 49 G N 0.787 109.579 108.800 -0.013 0.000 2.671 49 G HA2 0.387 4.347 3.960 0.000 0.000 0.275 49 G HA3 0.387 4.347 3.960 0.000 0.000 0.275 49 G C 0.904 175.798 174.900 -0.010 0.000 1.368 49 G CA 0.220 45.313 45.100 -0.012 0.000 1.044 49 G HN 0.609 nan 8.290 nan 0.000 0.543 50 T N -1.329 113.219 114.554 -0.010 0.000 3.051 50 T HA -0.125 4.225 4.350 0.000 0.000 0.269 50 T C 2.113 176.806 174.700 -0.011 0.000 1.127 50 T CA 1.434 63.529 62.100 -0.009 0.000 1.107 50 T CB -0.453 68.409 68.868 -0.009 0.000 0.898 50 T HN 0.558 nan 8.240 nan 0.000 0.517 51 I N -1.615 118.947 120.570 -0.013 0.000 3.578 51 I HA 0.497 4.667 4.170 0.000 0.000 0.295 51 I C 1.174 177.282 176.117 -0.014 0.000 1.280 51 I CA -0.034 61.257 61.300 -0.015 0.000 1.347 51 I CB -1.088 36.903 38.000 -0.016 0.000 1.051 51 I HN 0.418 nan 8.210 nan 0.000 0.460 52 G N 2.859 111.653 108.800 -0.011 0.000 2.828 52 G HA2 -0.217 3.743 3.960 0.000 0.000 0.463 52 G HA3 -0.217 3.743 3.960 0.000 0.000 0.463 52 G C -1.814 173.082 174.900 -0.006 0.000 1.394 52 G CA -0.095 45.001 45.100 -0.008 0.000 0.862 52 G HN 0.259 nan 8.290 nan 0.000 0.540 53 P HA 0.240 nan 4.420 nan 0.000 0.251 53 P C 0.331 177.647 177.300 0.025 0.000 1.223 53 P CA 0.501 63.609 63.100 0.012 0.000 0.796 53 P CB 0.445 32.160 31.700 0.026 0.000 1.068 54 V N 0.892 120.811 119.914 0.009 0.000 2.370 54 V HA 0.281 4.401 4.120 0.000 0.000 0.283 54 V C 0.096 176.199 176.094 0.016 0.000 1.023 54 V CA -0.041 62.271 62.300 0.020 0.000 0.857 54 V CB 1.538 33.304 31.823 -0.094 0.000 0.985 54 V HN -0.049 nan 8.190 nan 0.000 0.443 55 T N 7.733 122.326 114.554 0.065 0.000 2.788 55 T HA 0.408 4.758 4.350 0.000 0.000 0.296 55 T C -2.656 172.085 174.700 0.068 0.000 1.009 55 T CA -1.265 60.854 62.100 0.032 0.000 0.949 55 T CB 1.558 70.427 68.868 0.001 0.000 0.946 55 T HN 0.398 nan 8.240 nan 0.000 0.453 56 P HA 0.285 nan 4.420 nan 0.000 0.271 56 P C 0.153 177.474 177.300 0.034 0.000 1.216 56 P CA -0.284 62.852 63.100 0.059 0.000 0.776 56 P CB 0.873 32.582 31.700 0.015 0.000 0.881 57 L N 1.057 122.306 121.223 0.043 0.000 2.653 57 L HA 0.288 4.628 4.340 0.000 0.000 0.230 57 L C 0.513 177.386 176.870 0.006 0.000 1.055 57 L CA 0.417 55.248 54.840 -0.015 0.000 0.880 57 L CB 0.106 42.108 42.059 -0.095 0.000 1.195 57 L HN 0.516 nan 8.230 nan 0.000 0.492 58 D N -3.424 116.998 120.400 0.037 0.000 2.827 58 D HA 0.196 4.836 4.640 0.000 0.000 0.336 58 D C 0.571 176.903 176.300 0.054 0.000 1.374 58 D CA 0.012 54.033 54.000 0.035 0.000 0.794 58 D CB 0.601 41.419 40.800 0.030 0.000 1.364 58 D HN -0.117 nan 8.370 nan 0.000 0.464 59 A N -0.056 122.789 122.820 0.043 0.000 1.940 59 A HA -0.106 4.214 4.320 0.000 0.000 0.221 59 A C 1.759 179.387 177.584 0.074 0.000 1.190 59 A CA 3.053 55.118 52.037 0.047 0.000 0.647 59 A CB -1.035 17.985 19.000 0.033 0.000 0.821 59 A HN 1.106 nan 8.150 nan 0.000 0.457 60 S N -1.881 113.870 115.700 0.085 0.000 2.749 60 S HA 0.420 4.890 4.470 0.000 0.000 0.246 60 S C -0.817 173.869 174.600 0.144 0.000 1.023 60 S CA -0.369 57.900 58.200 0.114 0.000 1.012 60 S CB 0.102 63.352 63.200 0.083 0.000 0.942 60 S HN 0.327 nan 8.310 nan 0.000 0.531 61 D N 1.280 121.771 120.400 0.152 0.000 2.671 61 D HA 0.744 5.384 4.640 0.000 0.000 0.232 61 D C -0.857 175.546 176.300 0.172 0.000 1.114 61 D CA -0.382 53.697 54.000 0.133 0.000 0.858 61 D CB 1.806 42.702 40.800 0.159 0.000 1.544 61 D HN 0.335 nan 8.370 nan 0.000 0.471 62 F N -0.566 119.393 119.950 0.015 0.000 2.654 62 F HA 0.844 5.371 4.527 0.000 0.000 0.308 62 F C -1.585 174.168 175.800 -0.078 0.000 1.108 62 F CA -1.415 56.556 58.000 -0.048 0.000 0.957 62 F CB 0.910 39.902 39.000 -0.014 0.000 1.309 62 F HN 0.344 nan 8.300 nan 0.000 0.446 63 A N 2.442 125.293 122.820 0.051 0.000 2.324 63 A HA 0.795 5.115 4.320 0.000 0.000 0.330 63 A C -1.810 175.850 177.584 0.127 0.000 1.165 63 A CA -0.737 51.266 52.037 -0.057 0.000 0.813 63 A CB 1.403 20.329 19.000 -0.123 0.000 1.197 63 A HN 1.081 nan 8.150 nan 0.000 0.484 64 L N 1.860 123.109 121.223 0.044 0.000 2.343 64 L HA 0.559 4.899 4.340 0.000 0.000 0.278 64 L C -1.339 175.515 176.870 -0.028 0.000 0.996 64 L CA -0.246 54.653 54.840 0.098 0.000 0.831 64 L CB 1.524 43.692 42.059 0.182 0.000 1.232 64 L HN 0.636 nan 8.230 nan 0.000 0.413 65 D N 5.460 125.854 120.400 -0.011 0.000 2.295 65 D HA 0.422 5.062 4.640 0.000 0.000 0.248 65 D C -0.442 175.842 176.300 -0.027 0.000 1.154 65 D CA 0.576 54.551 54.000 -0.042 0.000 0.857 65 D CB 0.989 41.770 40.800 -0.033 0.000 1.117 65 D HN 0.428 nan 8.370 nan 0.000 0.468 66 I N 4.335 124.873 120.570 -0.054 0.000 2.371 66 I HA 0.346 4.516 4.170 0.000 0.000 0.282 66 I C -0.053 176.052 176.117 -0.021 0.000 1.031 66 I CA -0.706 60.583 61.300 -0.019 0.000 1.180 66 I CB 0.250 38.222 38.000 -0.046 0.000 1.336 66 I HN 0.044 nan 8.210 nan 0.000 0.467 67 R N 5.613 126.110 120.500 -0.004 0.000 2.807 67 R HA 0.589 4.929 4.340 0.000 0.000 0.276 67 R C -0.556 175.740 176.300 -0.005 0.000 0.979 67 R CA -1.245 54.847 56.100 -0.014 0.000 0.928 67 R CB 1.676 31.964 30.300 -0.021 0.000 1.191 67 R HN 0.378 nan 8.270 nan 0.000 0.471 68 M N 3.553 123.146 119.600 -0.012 0.000 2.249 68 M HA 0.111 4.591 4.480 0.000 0.000 0.340 68 M C -1.592 174.671 176.300 -0.062 0.000 1.166 68 M CA -1.951 53.323 55.300 -0.044 0.000 1.115 68 M CB 0.227 32.820 32.600 -0.013 0.000 1.606 68 M HN 0.183 nan 8.290 nan 0.000 0.448 69 P HA 0.137 nan 4.420 nan 0.000 0.226 69 P C 0.209 177.447 177.300 -0.103 0.000 1.758 69 P CA 0.186 63.249 63.100 -0.062 0.000 0.896 69 P CB -0.526 31.174 31.700 0.000 0.000 1.784 70 G N 0.329 109.071 108.800 -0.096 0.000 2.422 70 G HA2 -0.128 3.832 3.960 0.000 0.000 0.290 70 G HA3 -0.128 3.832 3.960 0.000 0.000 0.290 70 G C -0.081 174.719 174.900 -0.166 0.000 1.059 70 G CA -0.084 44.974 45.100 -0.071 0.000 1.242 70 G HN 0.501 nan 8.290 nan 0.000 0.520 71 V N -1.534 118.216 119.914 -0.274 0.000 3.096 71 V HA 0.999 5.119 4.120 0.000 0.000 0.319 71 V C 0.371 176.324 176.094 -0.235 0.000 1.082 71 V CA -0.357 61.640 62.300 -0.506 0.000 1.022 71 V CB 2.280 33.453 31.823 -1.083 0.000 1.103 71 V HN 0.706 nan 8.190 nan 0.000 0.455 72 T N 3.116 117.510 114.554 -0.267 0.000 2.985 72 T HA 0.513 4.863 4.350 0.000 0.000 0.315 72 T C -2.831 171.653 174.700 -0.360 0.000 1.001 72 T CA -0.631 61.302 62.100 -0.278 0.000 1.016 72 T CB 1.457 70.310 68.868 -0.025 0.000 0.993 72 T HN 0.724 nan 8.240 nan 0.000 0.454 73 P HA 0.333 nan 4.420 nan 0.000 0.271 73 P C 0.176 177.279 177.300 -0.329 0.000 1.216 73 P CA -0.416 62.353 63.100 -0.551 0.000 0.776 73 P CB 0.856 32.022 31.700 -0.891 0.000 0.881 74 K N 0.652 120.988 120.400 -0.108 0.000 2.402 74 K HA 0.188 4.508 4.320 0.000 0.000 0.204 74 K C -0.038 176.550 176.600 -0.019 0.000 1.056 74 K CA 0.142 56.410 56.287 -0.033 0.000 1.069 74 K CB 0.696 33.225 32.500 0.049 0.000 0.888 74 K HN 0.514 nan 8.250 nan 0.000 0.546 75 E N 0.077 120.252 120.200 -0.042 0.000 2.366 75 E HA 0.278 4.628 4.350 0.000 0.000 0.278 75 E C -1.148 175.430 176.600 -0.038 0.000 0.923 75 E CA -0.631 55.760 56.400 -0.014 0.000 0.761 75 E CB 2.090 31.805 29.700 0.026 0.000 1.231 75 E HN -0.133 nan 8.360 nan 0.000 0.443 76 S N 1.070 116.764 115.700 -0.010 0.000 2.589 76 S HA 0.062 4.532 4.470 0.000 0.000 0.265 76 S C -0.202 174.413 174.600 0.025 0.000 1.342 76 S CA -0.117 58.080 58.200 -0.005 0.000 1.005 76 S CB 0.096 63.303 63.200 0.011 0.000 0.909 76 S HN 0.695 nan 8.310 nan 0.000 0.555 77 D N 0.715 121.133 120.400 0.030 0.000 2.689 77 D HA -0.119 4.521 4.640 0.000 0.000 0.237 77 D C -0.500 175.909 176.300 0.182 0.000 1.148 77 D CA 0.902 55.006 54.000 0.173 0.000 0.656 77 D CB -1.460 39.473 40.800 0.223 0.000 1.050 77 D HN 0.361 nan 8.370 nan 0.000 0.426 78 T N 0.611 115.193 114.554 0.048 0.000 2.837 78 T HA 0.406 4.756 4.350 0.000 0.000 0.285 78 T C -0.061 174.578 174.700 -0.101 0.000 0.984 78 T CA -0.284 61.787 62.100 -0.049 0.000 1.049 78 T CB 0.641 69.288 68.868 -0.368 0.000 0.947 78 T HN -0.048 nan 8.240 nan 0.000 0.472 79 Y N 2.775 122.975 120.300 -0.168 0.000 2.356 79 Y HA 0.475 5.024 4.550 -0.000 0.000 0.334 79 Y C -0.203 175.608 175.900 -0.150 0.000 0.958 79 Y CA -1.154 56.873 58.100 -0.123 0.000 1.196 79 Y CB 0.565 38.990 38.460 -0.058 0.000 1.137 79 Y HN 0.585 nan 8.280 nan 0.000 0.485 80 F N 1.996 121.985 119.950 0.064 0.000 2.422 80 F HA 0.577 5.104 4.527 0.000 0.000 0.333 80 F C 0.041 175.729 175.800 -0.186 0.000 1.095 80 F CA -0.728 57.217 58.000 -0.091 0.000 1.038 80 F CB 1.195 40.159 39.000 -0.061 0.000 1.156 80 F HN 0.323 nan 8.300 nan 0.000 0.483 81 c N 3.907 122.357 118.600 -0.251 0.000 2.614 81 c HA 0.839 5.409 4.570 0.000 0.000 0.320 81 c C -0.329 173.151 174.090 -1.017 0.000 1.200 81 c CA -0.668 55.233 56.329 -0.712 0.000 1.700 81 c CB 1.398 43.219 42.510 -1.147 0.000 2.275 81 c HN 0.878 nan 8.230 nan 0.000 0.492 82 M N 1.516 120.693 119.600 -0.704 0.000 2.682 82 M HA 0.739 5.219 4.480 0.000 0.000 0.272 82 M C -0.769 175.553 176.300 0.037 0.000 1.232 82 M CA -0.208 54.905 55.300 -0.312 0.000 0.849 82 M CB 1.918 34.488 32.600 -0.050 0.000 1.695 82 M HN 0.586 nan 8.290 nan 0.000 0.481 83 S N 1.255 117.135 115.700 0.300 0.000 2.632 83 S HA 0.917 5.387 4.470 0.000 0.000 0.289 83 S C -0.940 173.877 174.600 0.362 0.000 1.115 83 S CA -0.841 57.594 58.200 0.391 0.000 0.889 83 S CB 2.237 65.728 63.200 0.486 0.000 1.116 83 S HN 0.895 nan 8.310 nan 0.000 0.486 84 M N 1.764 121.609 119.600 0.409 0.000 2.224 84 M HA 0.411 4.891 4.480 0.000 0.000 0.281 84 M C -0.513 175.942 176.300 0.258 0.000 1.025 84 M CA -0.381 55.111 55.300 0.321 0.000 0.954 84 M CB 2.651 35.426 32.600 0.291 0.000 1.639 84 M HN 0.851 nan 8.290 nan 0.000 0.461 85 R N 2.060 122.592 120.500 0.053 0.000 2.582 85 R HA 0.520 4.860 4.340 0.000 0.000 0.271 85 R C -0.819 175.397 176.300 -0.140 0.000 1.078 85 R CA -0.346 55.528 56.100 -0.378 0.000 1.127 85 R CB 0.817 30.837 30.300 -0.466 0.000 1.038 85 R HN 0.712 nan 8.270 nan 0.000 0.500 86 L N 5.596 126.695 121.223 -0.206 0.000 2.456 86 L HA 0.129 4.469 4.340 0.000 0.000 0.272 86 L C -1.064 175.795 176.870 -0.019 0.000 1.189 86 L CA -1.262 53.564 54.840 -0.024 0.000 0.846 86 L CB 1.159 43.173 42.059 -0.075 0.000 1.111 86 L HN 0.698 nan 8.230 nan 0.000 0.475 87 P HA -0.030 nan 4.420 nan 0.000 0.231 87 P C -0.085 177.185 177.300 -0.050 0.000 1.168 87 P CA 0.589 63.665 63.100 -0.039 0.000 0.779 87 P CB 0.141 31.772 31.700 -0.114 0.000 0.844 88 V N -3.199 116.722 119.914 0.012 0.000 2.581 88 V HA 0.442 4.562 4.120 0.000 0.000 0.303 88 V C 0.878 176.975 176.094 0.005 0.000 1.041 88 V CA -0.566 61.746 62.300 0.019 0.000 0.907 88 V CB 2.020 33.904 31.823 0.102 0.000 0.994 88 V HN -0.247 nan 8.190 nan 0.000 0.442 89 D N 1.494 121.891 120.400 -0.006 0.000 2.271 89 D HA 0.005 4.645 4.640 0.000 0.000 0.206 89 D C 0.928 177.223 176.300 -0.007 0.000 0.967 89 D CA 0.777 54.767 54.000 -0.017 0.000 0.867 89 D CB 0.618 41.408 40.800 -0.016 0.000 0.960 89 D HN 0.967 nan 8.370 nan 0.000 0.509 90 E N 0.986 121.192 120.200 0.010 0.000 2.391 90 E HA 0.079 4.429 4.350 0.000 0.000 0.255 90 E C 0.118 176.715 176.600 -0.005 0.000 1.187 90 E CA -0.606 55.801 56.400 0.012 0.000 0.941 90 E CB 0.815 30.535 29.700 0.032 0.000 1.010 90 E HN -0.080 nan 8.360 nan 0.000 0.458 91 E N 0.025 120.209 120.200 -0.025 0.000 2.413 91 E HA 0.236 4.586 4.350 0.000 0.000 0.263 91 E C -1.140 175.376 176.600 -0.140 0.000 1.015 91 E CA -0.036 56.295 56.400 -0.115 0.000 0.916 91 E CB 0.565 30.192 29.700 -0.122 0.000 0.947 91 E HN 0.548 nan 8.360 nan 0.000 0.440 92 A N 3.575 126.216 122.820 -0.297 0.000 2.564 92 A HA 0.696 5.016 4.320 0.000 0.000 0.288 92 A C -1.716 175.531 177.584 -0.562 0.000 1.164 92 A CA -0.760 51.148 52.037 -0.216 0.000 0.712 92 A CB 0.960 19.950 19.000 -0.018 0.000 1.303 92 A HN 0.514 nan 8.150 nan 0.000 0.418 93 F N -0.084 119.869 119.950 0.006 0.000 2.529 93 F HA 0.536 5.063 4.527 -0.000 0.000 0.320 93 F C -0.033 175.746 175.800 -0.034 0.000 1.118 93 F CA -0.768 57.239 58.000 0.012 0.000 0.915 93 F CB 2.285 41.271 39.000 -0.024 0.000 1.161 93 F HN 0.249 nan 8.300 nan 0.000 0.445 94 V N 4.954 124.960 119.914 0.154 0.000 2.385 94 V HA 0.232 4.352 4.120 0.000 0.000 0.269 94 V C 0.771 176.831 176.094 -0.057 0.000 1.043 94 V CA -0.221 62.074 62.300 -0.009 0.000 0.906 94 V CB 0.939 32.782 31.823 0.033 0.000 0.995 94 V HN 0.788 nan 8.190 nan 0.000 0.467 95 I N -0.225 120.195 120.570 -0.251 0.000 4.154 95 I HA 0.610 4.780 4.170 0.000 0.000 0.334 95 I C 0.065 176.009 176.117 -0.288 0.000 1.371 95 I CA 0.154 61.301 61.300 -0.256 0.000 1.110 95 I CB 0.801 38.599 38.000 -0.338 0.000 1.085 95 I HN 0.508 nan 8.210 nan 0.000 0.398 96 D N 0.360 120.503 120.400 -0.429 0.000 2.683 96 D HA 0.513 5.153 4.640 0.000 0.000 0.246 96 D C -1.804 174.143 176.300 -0.589 0.000 1.238 96 D CA -0.260 53.563 54.000 -0.294 0.000 0.759 96 D CB 2.162 42.905 40.800 -0.095 0.000 1.349 96 D HN -0.024 nan 8.370 nan 0.000 0.426 97 F N 0.626 120.487 119.950 -0.148 0.000 2.581 97 F HA 0.496 5.023 4.527 -0.000 0.000 0.311 97 F C 0.003 175.634 175.800 -0.281 0.000 1.113 97 F CA -0.719 57.052 58.000 -0.383 0.000 0.935 97 F CB 2.236 40.691 39.000 -0.909 0.000 1.232 97 F HN -0.117 nan 8.300 nan 0.000 0.445 98 K N 4.069 124.406 120.400 -0.105 0.000 2.545 98 K HA 0.389 4.709 4.320 0.000 0.000 0.252 98 K C -2.911 173.631 176.600 -0.098 0.000 0.948 98 K CA -1.944 54.312 56.287 -0.051 0.000 0.827 98 K CB 2.403 34.873 32.500 -0.051 0.000 1.128 98 K HN 0.187 nan 8.250 nan 0.000 0.429 99 P HA 0.207 nan 4.420 nan 0.000 0.275 99 P C -0.839 176.293 177.300 -0.281 0.000 1.228 99 P CA -0.621 62.339 63.100 -0.234 0.000 0.786 99 P CB 0.879 32.307 31.700 -0.454 0.000 0.927 100 R N 1.353 121.656 120.500 -0.328 0.000 2.653 100 R HA 0.549 4.889 4.340 0.000 0.000 0.269 100 R C -0.292 175.816 176.300 -0.320 0.000 1.603 100 R CA -0.220 55.727 56.100 -0.255 0.000 1.671 100 R CB 0.578 30.781 30.300 -0.162 0.000 1.300 100 R HN 0.514 nan 8.270 nan 0.000 0.668 101 A N -0.020 122.500 122.820 -0.500 0.000 2.282 101 A HA 0.668 4.988 4.320 0.000 0.000 0.319 101 A C -0.272 177.161 177.584 -0.251 0.000 1.121 101 A CA -0.555 51.173 52.037 -0.514 0.000 0.836 101 A CB 1.064 19.366 19.000 -1.163 0.000 1.146 101 A HN 0.324 nan 8.150 nan 0.000 0.494 102 S N 2.461 118.090 115.700 -0.118 0.000 2.473 102 S HA 0.161 4.631 4.470 0.000 0.000 0.312 102 S C 1.323 175.950 174.600 0.045 0.000 1.087 102 S CA -0.554 57.638 58.200 -0.013 0.000 1.077 102 S CB 0.366 63.607 63.200 0.069 0.000 1.065 102 S HN 0.594 nan 8.310 nan 0.000 0.510 103 M N 1.476 121.108 119.600 0.054 0.000 2.331 103 M HA -0.126 4.354 4.480 0.000 0.000 0.260 103 M C 0.599 176.963 176.300 0.106 0.000 1.072 103 M CA 1.265 56.638 55.300 0.122 0.000 1.065 103 M CB -0.843 31.817 32.600 0.100 0.000 1.392 103 M HN 0.411 nan 8.290 nan 0.000 0.427 104 D N -0.904 119.547 120.400 0.084 0.000 2.328 104 D HA 0.038 4.678 4.640 0.000 0.000 0.226 104 D C 1.743 178.125 176.300 0.136 0.000 1.066 104 D CA 0.624 54.676 54.000 0.087 0.000 0.861 104 D CB 0.505 41.337 40.800 0.052 0.000 0.912 104 D HN 0.391 nan 8.370 nan 0.000 0.521 105 T N -1.744 112.916 114.554 0.177 0.000 3.312 105 T HA 0.029 4.379 4.350 0.000 0.000 0.266 105 T C -0.089 174.721 174.700 0.184 0.000 0.849 105 T CA -0.059 62.193 62.100 0.253 0.000 0.897 105 T CB -0.016 69.149 68.868 0.495 0.000 1.251 105 T HN -0.208 nan 8.240 nan 0.000 0.564 106 V N 4.485 124.471 119.914 0.121 0.000 2.446 106 V HA 0.234 4.354 4.120 0.000 0.000 0.276 106 V C 1.426 177.557 176.094 0.062 0.000 1.030 106 V CA 0.118 62.395 62.300 -0.039 0.000 1.033 106 V CB 0.785 32.572 31.823 -0.061 0.000 0.993 106 V HN 0.515 nan 8.190 nan 0.000 0.477 107 H N 5.703 124.651 119.070 -0.204 0.000 2.384 107 H HA 0.081 4.637 4.556 -0.000 0.000 0.300 107 H C 0.625 175.981 175.328 0.047 0.000 1.057 107 H CA 1.428 57.386 56.048 -0.151 0.000 1.370 107 H CB 0.573 30.070 29.762 -0.441 0.000 1.417 107 H HN 0.862 nan 8.280 nan 0.000 0.527 108 H N -1.600 117.501 119.070 0.052 0.000 3.037 108 H HA 0.367 4.924 4.556 0.000 0.000 0.336 108 H C -1.700 173.709 175.328 0.136 0.000 1.323 108 H CA -0.960 55.143 56.048 0.091 0.000 1.159 108 H CB 1.223 31.015 29.762 0.050 0.000 1.882 108 H HN 0.090 nan 8.280 nan 0.000 0.535 109 M N 2.583 122.364 119.600 0.302 0.000 2.446 109 M HA 0.487 4.967 4.480 0.000 0.000 0.294 109 M C -1.406 175.010 176.300 0.194 0.000 1.158 109 M CA -0.730 54.660 55.300 0.150 0.000 0.899 109 M CB 3.259 35.920 32.600 0.102 0.000 1.687 109 M HN 0.380 nan 8.290 nan 0.000 0.455 110 L N 2.802 124.087 121.223 0.103 0.000 2.401 110 L HA 0.733 5.073 4.340 0.000 0.000 0.266 110 L C -1.484 175.259 176.870 -0.212 0.000 0.991 110 L CA -0.997 53.764 54.840 -0.132 0.000 0.818 110 L CB 2.535 44.458 42.059 -0.228 0.000 1.321 110 L HN 0.544 nan 8.230 nan 0.000 0.413 111 L N 2.147 123.165 121.223 -0.341 0.000 2.362 111 L HA 0.682 5.022 4.340 0.000 0.000 0.275 111 L C -1.343 175.303 176.870 -0.374 0.000 0.998 111 L CA 0.133 54.870 54.840 -0.172 0.000 0.820 111 L CB 1.548 43.604 42.059 -0.004 0.000 1.270 111 L HN 0.260 nan 8.230 nan 0.000 0.415 112 F N 2.017 122.066 119.950 0.165 0.000 2.598 112 F HA 0.833 5.360 4.527 0.000 0.000 0.327 112 F C 0.772 176.694 175.800 0.203 0.000 1.057 112 F CA -0.695 57.388 58.000 0.138 0.000 0.957 112 F CB 2.104 41.173 39.000 0.115 0.000 1.278 112 F HN 0.530 nan 8.300 nan 0.000 0.484 113 G N -0.246 108.747 108.800 0.322 0.000 2.461 113 G HA2 0.630 4.590 3.960 0.000 0.000 0.323 113 G HA3 0.630 4.590 3.960 0.000 0.000 0.323 113 G C -1.323 173.655 174.900 0.129 0.000 1.229 113 G CA -0.694 44.503 45.100 0.162 0.000 0.941 113 G HN 1.144 nan 8.290 nan 0.000 0.477 114 c N 0.770 119.430 118.600 0.101 0.000 3.284 114 c HA 0.611 5.181 4.570 0.000 0.000 0.348 114 c C 0.161 174.316 174.090 0.109 0.000 1.448 114 c CA -0.924 55.446 56.329 0.067 0.000 1.223 114 c CB 1.277 43.810 42.510 0.038 0.000 1.588 114 c HN 0.512 nan 8.230 nan 0.000 0.451 115 N N 0.105 118.844 118.700 0.066 0.000 2.250 115 N HA 0.268 5.008 4.740 0.000 0.000 0.190 115 N C -0.531 174.983 175.510 0.008 0.000 1.116 115 N CA 0.624 53.747 53.050 0.121 0.000 0.881 115 N CB 0.372 38.908 38.487 0.082 0.000 1.006 115 N HN 0.731 nan 8.380 nan 0.000 0.491 116 M N 1.061 120.588 119.600 -0.122 0.000 2.106 116 M HA 0.326 4.806 4.480 0.000 0.000 0.241 116 M C -2.867 173.268 176.300 -0.275 0.000 0.946 116 M CA -1.352 53.805 55.300 -0.239 0.000 1.024 116 M CB 2.852 35.370 32.600 -0.137 0.000 2.191 116 M HN -0.350 nan 8.290 nan 0.000 0.429 117 P HA 0.098 nan 4.420 nan 0.000 0.268 117 P C 0.259 177.345 177.300 -0.357 0.000 1.208 117 P CA 0.274 63.218 63.100 -0.259 0.000 0.777 117 P CB 0.769 32.327 31.700 -0.238 0.000 0.875 118 S N -0.504 114.971 115.700 -0.376 0.000 2.447 118 S HA -0.023 4.447 4.470 0.000 0.000 0.233 118 S C 0.936 175.091 174.600 -0.742 0.000 1.006 118 S CA 0.951 58.870 58.200 -0.468 0.000 0.957 118 S CB -0.174 62.846 63.200 -0.299 0.000 0.773 118 S HN 0.585 nan 8.310 nan 0.000 0.507 119 S N 0.160 115.114 115.700 -1.244 0.000 2.570 119 S HA 0.409 4.879 4.470 0.000 0.000 0.286 119 S C 0.644 174.866 174.600 -0.631 0.000 1.099 119 S CA -0.365 57.236 58.200 -0.998 0.000 0.913 119 S CB 1.733 64.157 63.200 -1.293 0.000 1.085 119 S HN 0.222 nan 8.310 nan 0.000 0.480 120 T N 0.622 114.987 114.554 -0.315 0.000 3.086 120 T HA 0.349 4.699 4.350 0.000 0.000 0.250 120 T C 1.013 175.694 174.700 -0.031 0.000 1.074 120 T CA 0.193 62.209 62.100 -0.139 0.000 0.988 120 T CB -0.381 68.430 68.868 -0.095 0.000 0.988 120 T HN 0.752 nan 8.240 nan 0.000 0.530 121 G N 0.854 109.639 108.800 -0.026 0.000 2.684 121 G HA2 0.321 4.281 3.960 0.000 0.000 0.255 121 G HA3 0.321 4.281 3.960 0.000 0.000 0.255 121 G C 1.049 176.060 174.900 0.185 0.000 1.219 121 G CA 0.004 45.142 45.100 0.063 0.000 0.901 121 G HN 0.219 nan 8.290 nan 0.000 0.548 122 S N -0.521 115.251 115.700 0.120 0.000 2.382 122 S HA -0.013 4.457 4.470 0.000 0.000 0.228 122 S C 0.537 175.315 174.600 0.296 0.000 1.027 122 S CA 1.795 60.106 58.200 0.185 0.000 0.991 122 S CB -0.445 62.857 63.200 0.171 0.000 0.823 122 S HN 1.026 nan 8.310 nan 0.000 0.469 123 Y N -2.529 117.854 120.300 0.138 0.000 2.702 123 Y HA 0.575 5.125 4.550 0.000 0.000 0.336 123 Y C -1.349 174.668 175.900 0.195 0.000 1.203 123 Y CA -1.831 56.278 58.100 0.015 0.000 1.072 123 Y CB -0.114 38.189 38.460 -0.261 0.000 1.327 123 Y HN 0.268 nan 8.280 nan 0.000 0.456 124 W N 0.086 121.387 121.300 0.002 0.000 2.959 124 W HA 0.784 5.444 4.660 0.000 0.000 0.358 124 W C -2.519 174.136 176.519 0.226 0.000 1.228 124 W CA -1.942 55.406 57.345 0.005 0.000 1.183 124 W CB 0.599 30.086 29.460 0.044 0.000 1.467 124 W HN 0.510 nan 8.180 nan 0.000 0.578 125 F N 1.812 122.045 119.950 0.472 0.000 2.427 125 F HA 0.275 4.802 4.527 -0.000 0.000 0.352 125 F C 1.303 177.313 175.800 0.351 0.000 1.100 125 F CA -0.373 57.866 58.000 0.398 0.000 1.191 125 F CB 0.746 39.926 39.000 0.299 0.000 1.128 125 F HN 0.512 nan 8.300 nan 0.000 0.533 126 c N 1.546 120.350 118.600 0.340 0.000 2.443 126 c HA -0.128 4.442 4.570 0.000 0.000 0.290 126 c C 1.913 176.145 174.090 0.237 0.000 1.476 126 c CA 0.163 56.652 56.329 0.268 0.000 1.772 126 c CB -1.108 41.497 42.510 0.160 0.000 1.714 126 c HN 0.744 nan 8.230 nan 0.000 0.562 127 D N 1.130 121.671 120.400 0.235 0.000 2.310 127 D HA -0.092 4.548 4.640 0.000 0.000 0.212 127 D C 1.870 178.251 176.300 0.135 0.000 0.965 127 D CA 0.920 54.991 54.000 0.119 0.000 0.879 127 D CB -0.292 40.557 40.800 0.082 0.000 0.921 127 D HN 0.650 nan 8.370 nan 0.000 0.510 128 E N 0.202 120.544 120.200 0.237 0.000 2.285 128 E HA 0.255 4.605 4.350 0.000 0.000 0.194 128 E C 1.071 177.738 176.600 0.112 0.000 0.997 128 E CA 0.372 56.865 56.400 0.156 0.000 0.845 128 E CB 0.429 30.237 29.700 0.180 0.000 0.782 128 E HN 0.198 nan 8.360 nan 0.000 0.491 129 G N -0.801 108.124 108.800 0.208 0.000 2.357 129 G HA2 -0.118 3.842 3.960 0.000 0.000 0.643 129 G HA3 -0.118 3.842 3.960 0.000 0.000 0.643 129 G C 0.135 175.218 174.900 0.304 0.000 1.358 129 G CA -0.309 44.878 45.100 0.146 0.000 0.986 129 G HN -0.043 nan 8.290 nan 0.000 0.620 130 T N -1.007 113.629 114.554 0.136 0.000 3.082 130 T HA 0.330 4.680 4.350 0.000 0.000 0.235 130 T C 0.617 175.390 174.700 0.123 0.000 0.991 130 T CA 1.532 63.718 62.100 0.143 0.000 1.220 130 T CB -0.037 68.680 68.868 -0.252 0.000 0.909 130 T HN 0.935 nan 8.240 nan 0.000 0.424 131 c N 1.818 120.395 118.600 -0.038 0.000 2.898 131 c HA 0.525 5.095 4.570 0.000 0.000 0.304 131 c C 2.127 176.164 174.090 -0.088 0.000 1.237 131 c CA -0.710 55.578 56.329 -0.069 0.000 1.529 131 c CB 1.503 43.968 42.510 -0.075 0.000 2.021 131 c HN 0.723 nan 8.230 nan 0.000 0.474 132 T N -1.265 113.225 114.554 -0.107 0.000 2.812 132 T HA -0.069 4.281 4.350 0.000 0.000 0.264 132 T C 0.491 175.148 174.700 -0.073 0.000 1.042 132 T CA 1.544 63.588 62.100 -0.093 0.000 1.140 132 T CB -0.367 68.439 68.868 -0.104 0.000 0.870 132 T HN 0.865 nan 8.240 nan 0.000 0.445 133 D N 1.317 121.674 120.400 -0.073 0.000 2.447 133 D HA 0.234 4.874 4.640 0.000 0.000 0.265 133 D C -0.595 175.661 176.300 -0.074 0.000 1.250 133 D CA -0.682 53.281 54.000 -0.061 0.000 1.046 133 D CB 0.565 41.335 40.800 -0.050 0.000 1.095 133 D HN -0.027 nan 8.370 nan 0.000 0.555 134 K N -0.190 120.159 120.400 -0.085 0.000 2.349 134 K HA 0.514 4.834 4.320 0.000 0.000 0.289 134 K C -0.175 176.351 176.600 -0.123 0.000 1.064 134 K CA -0.322 55.905 56.287 -0.101 0.000 0.947 134 K CB 0.791 33.225 32.500 -0.110 0.000 1.007 134 K HN 0.519 nan 8.250 nan 0.000 0.478 135 A N 3.996 126.759 122.820 -0.096 0.000 2.407 135 A HA 0.246 4.566 4.320 0.000 0.000 0.248 135 A C -0.350 177.277 177.584 0.072 0.000 1.082 135 A CA -0.517 51.492 52.037 -0.046 0.000 0.785 135 A CB 0.206 19.069 19.000 -0.228 0.000 1.020 135 A HN 0.706 nan 8.150 nan 0.000 0.489 136 N N 1.739 120.526 118.700 0.145 0.000 2.444 136 N HA 0.242 4.982 4.740 0.000 0.000 0.262 136 N C -0.759 174.922 175.510 0.285 0.000 0.974 136 N CA -0.183 52.969 53.050 0.169 0.000 0.933 136 N CB 1.780 40.305 38.487 0.063 0.000 1.137 136 N HN 0.726 nan 8.380 nan 0.000 0.498 137 I N 2.707 123.462 120.570 0.308 0.000 2.588 137 I HA -0.009 4.161 4.170 0.000 0.000 0.283 137 I C 0.692 176.713 176.117 -0.160 0.000 1.119 137 I CA 0.054 61.359 61.300 0.007 0.000 1.419 137 I CB 0.682 38.651 38.000 -0.051 0.000 1.394 137 I HN 0.494 nan 8.210 nan 0.000 0.562 138 L N 7.634 128.649 121.223 -0.346 0.000 2.685 138 L HA 0.276 4.616 4.340 0.000 0.000 0.235 138 L C -0.597 175.925 176.870 -0.580 0.000 1.070 138 L CA -0.263 54.208 54.840 -0.615 0.000 0.888 138 L CB 0.189 41.968 42.059 -0.466 0.000 1.203 138 L HN 0.569 nan 8.230 nan 0.000 0.499 139 Y N 0.285 120.206 120.300 -0.631 0.000 2.565 139 Y HA 0.657 5.207 4.550 0.000 0.000 0.330 139 Y C -1.724 173.997 175.900 -0.298 0.000 1.150 139 Y CA -1.136 56.581 58.100 -0.637 0.000 1.055 139 Y CB 1.476 39.238 38.460 -1.164 0.000 1.337 139 Y HN -0.139 nan 8.280 nan 0.000 0.457 140 A N 3.892 126.278 122.820 -0.723 0.000 2.422 140 A HA 0.654 4.974 4.320 0.000 0.000 0.302 140 A C -2.533 174.631 177.584 -0.700 0.000 1.041 140 A CA -0.499 51.228 52.037 -0.516 0.000 0.708 140 A CB 0.940 19.726 19.000 -0.357 0.000 1.257 140 A HN 0.807 nan 8.150 nan 0.000 0.414 141 W N 2.530 123.511 121.300 -0.532 0.000 2.538 141 W HA 0.667 5.328 4.660 0.000 0.000 0.322 141 W C -0.424 175.964 176.519 -0.218 0.000 1.028 141 W CA -0.114 57.007 57.345 -0.374 0.000 1.228 141 W CB 1.697 31.062 29.460 -0.158 0.000 1.356 141 W HN 0.997 nan 8.180 nan 0.000 0.452 142 A N 6.193 128.498 122.820 -0.858 0.000 2.343 142 A HA 0.597 4.917 4.320 0.000 0.000 0.316 142 A C -0.565 176.304 177.584 -1.191 0.000 1.104 142 A CA -1.009 50.569 52.037 -0.765 0.000 0.768 142 A CB 1.098 19.786 19.000 -0.520 0.000 1.213 142 A HN 0.708 nan 8.150 nan 0.000 0.456 143 R N 2.539 122.426 120.500 -1.021 0.000 2.484 143 R HA 0.035 4.375 4.340 0.000 0.000 0.293 143 R C -0.308 175.679 176.300 -0.521 0.000 1.023 143 R CA 0.745 56.354 56.100 -0.819 0.000 1.037 143 R CB -0.071 29.981 30.300 -0.413 0.000 0.951 143 R HN 0.878 nan 8.270 nan 0.000 0.418 144 N N 0.662 119.123 118.700 -0.399 0.000 2.967 144 N HA -0.183 4.557 4.740 0.000 0.000 0.241 144 N C -1.433 173.955 175.510 -0.203 0.000 0.983 144 N CA 1.284 54.199 53.050 -0.225 0.000 0.918 144 N CB -1.092 37.306 38.487 -0.147 0.000 1.109 144 N HN 0.647 nan 8.380 nan 0.000 0.567 145 A N -0.020 122.614 122.820 -0.310 0.000 2.839 145 A HA 0.530 4.850 4.320 0.000 0.000 0.303 145 A C -2.719 174.650 177.584 -0.358 0.000 1.181 145 A CA -0.829 51.061 52.037 -0.244 0.000 0.808 145 A CB 0.957 19.828 19.000 -0.214 0.000 1.391 145 A HN -0.119 nan 8.150 nan 0.000 0.433 146 P HA 0.187 nan 4.420 nan 0.000 0.264 146 P C -2.079 175.128 177.300 -0.154 0.000 1.183 146 P CA -0.159 62.845 63.100 -0.161 0.000 0.763 146 P CB 0.166 31.846 31.700 -0.034 0.000 0.807 147 P HA 0.095 nan 4.420 nan 0.000 0.272 147 P C -0.660 176.664 177.300 0.041 0.000 1.240 147 P CA 0.050 63.116 63.100 -0.056 0.000 0.791 147 P CB 0.594 32.327 31.700 0.054 0.000 0.978 148 T N 1.196 115.785 114.554 0.058 0.000 2.859 148 T HA 0.309 4.659 4.350 0.000 0.000 0.281 148 T C 0.325 175.129 174.700 0.174 0.000 1.005 148 T CA -0.548 61.615 62.100 0.105 0.000 1.025 148 T CB 1.174 70.105 68.868 0.104 0.000 0.977 148 T HN 0.341 nan 8.240 nan 0.000 0.458 149 R N 2.263 122.856 120.500 0.156 0.000 2.641 149 R HA 0.312 4.652 4.340 0.000 0.000 0.269 149 R C -0.139 176.251 176.300 0.150 0.000 1.074 149 R CA -0.486 55.714 56.100 0.167 0.000 1.133 149 R CB 0.281 30.642 30.300 0.103 0.000 1.029 149 R HN 0.569 nan 8.270 nan 0.000 0.488 150 L N 4.682 126.002 121.223 0.161 0.000 2.461 150 L HA 0.170 4.510 4.340 0.000 0.000 0.272 150 L C -1.777 175.019 176.870 -0.124 0.000 1.197 150 L CA -1.655 53.210 54.840 0.042 0.000 0.836 150 L CB 0.528 42.629 42.059 0.069 0.000 1.105 150 L HN 0.549 nan 8.230 nan 0.000 0.477 151 P HA 0.038 nan 4.420 nan 0.000 0.268 151 P C -0.786 176.360 177.300 -0.258 0.000 1.205 151 P CA -0.307 62.612 63.100 -0.302 0.000 0.771 151 P CB 0.478 31.897 31.700 -0.469 0.000 0.858 152 K N 1.745 122.027 120.400 -0.196 0.000 2.436 152 K HA 0.255 4.575 4.320 0.000 0.000 0.275 152 K C 1.110 177.576 176.600 -0.224 0.000 0.999 152 K CA 0.885 57.064 56.287 -0.180 0.000 0.980 152 K CB -0.454 31.964 32.500 -0.137 0.000 0.919 152 K HN 0.745 nan 8.250 nan 0.000 0.484 153 G N 1.648 110.318 108.800 -0.215 0.000 2.175 153 G HA2 -0.218 3.742 3.960 0.000 0.000 0.244 153 G HA3 -0.218 3.742 3.960 0.000 0.000 0.244 153 G C -0.326 174.421 174.900 -0.256 0.000 0.982 153 G CA 0.069 45.030 45.100 -0.232 0.000 0.641 153 G HN 0.501 nan 8.290 nan 0.000 0.527 154 V N 0.616 120.372 119.914 -0.264 0.000 2.435 154 V HA 0.863 4.983 4.120 0.000 0.000 0.290 154 V C 0.709 176.706 176.094 -0.162 0.000 1.030 154 V CA 0.253 62.406 62.300 -0.245 0.000 0.881 154 V CB 1.537 33.150 31.823 -0.351 0.000 0.983 154 V HN 1.089 nan 8.190 nan 0.000 0.445 155 G N 2.570 111.314 108.800 -0.093 0.000 2.690 155 G HA2 0.673 4.633 3.960 0.000 0.000 0.293 155 G HA3 0.673 4.633 3.960 0.000 0.000 0.293 155 G C -1.646 173.297 174.900 0.072 0.000 1.399 155 G CA -0.598 44.513 45.100 0.019 0.000 0.890 155 G HN 0.330 nan 8.290 nan 0.000 0.485 156 F N 1.031 121.105 119.950 0.206 0.000 2.394 156 F HA 0.469 4.996 4.527 -0.000 0.000 0.340 156 F C 1.394 177.281 175.800 0.145 0.000 1.105 156 F CA -0.567 57.556 58.000 0.206 0.000 1.124 156 F CB 1.521 40.658 39.000 0.229 0.000 1.145 156 F HN 0.354 nan 8.300 nan 0.000 0.505 157 R N 2.685 123.347 120.500 0.270 0.000 2.349 157 R HA 0.760 5.100 4.340 0.000 0.000 0.299 157 R C -1.118 175.173 176.300 -0.015 0.000 1.027 157 R CA -0.695 55.363 56.100 -0.070 0.000 0.958 157 R CB 0.987 31.228 30.300 -0.098 0.000 1.047 157 R HN 0.515 nan 8.270 nan 0.000 0.468 158 V N -1.362 118.461 119.914 -0.151 0.000 3.167 158 V HA 0.864 4.984 4.120 0.000 0.000 0.310 158 V C 0.525 176.539 176.094 -0.134 0.000 1.207 158 V CA -0.182 62.064 62.300 -0.091 0.000 1.059 158 V CB 1.019 32.790 31.823 -0.087 0.000 1.079 158 V HN 1.151 nan 8.190 nan 0.000 0.446 159 G N -0.202 108.533 108.800 -0.109 0.000 2.633 159 G HA2 0.343 4.303 3.960 0.000 0.000 0.263 159 G HA3 0.343 4.303 3.960 0.000 0.000 0.263 159 G C 1.137 176.000 174.900 -0.061 0.000 1.310 159 G CA 0.663 45.711 45.100 -0.087 0.000 0.914 159 G HN 3.264 nan 8.290 nan 0.000 0.569 160 G N -1.854 106.921 108.800 -0.043 0.000 2.598 160 G HA2 -0.081 3.878 3.960 0.000 0.000 0.244 160 G HA3 -0.081 3.878 3.960 0.000 0.000 0.244 160 G C 0.754 175.652 174.900 -0.003 0.000 1.302 160 G CA 1.107 46.193 45.100 -0.022 0.000 0.903 160 G HN 1.479 nan 8.290 nan 0.000 0.575 161 E N -0.440 119.766 120.200 0.010 0.000 2.107 161 E HA 0.006 4.356 4.350 0.000 0.000 0.191 161 E C 2.483 179.105 176.600 0.037 0.000 0.982 161 E CA 1.749 58.163 56.400 0.023 0.000 0.809 161 E CB -0.078 29.638 29.700 0.027 0.000 0.756 161 E HN 0.760 nan 8.360 nan 0.000 0.459 162 T N -2.642 111.938 114.554 0.042 0.000 3.043 162 T HA 0.240 4.590 4.350 0.000 0.000 0.272 162 T C 0.751 175.509 174.700 0.097 0.000 0.990 162 T CA -0.071 62.073 62.100 0.073 0.000 0.897 162 T CB 0.749 69.663 68.868 0.078 0.000 1.111 162 T HN 0.065 nan 8.240 nan 0.000 0.529 163 G N 1.105 109.938 108.800 0.055 0.000 2.528 163 G HA2 0.495 4.455 3.960 0.000 0.000 0.289 163 G HA3 0.495 4.455 3.960 0.000 0.000 0.289 163 G C -0.358 174.564 174.900 0.037 0.000 1.192 163 G CA -0.607 44.528 45.100 0.059 0.000 0.921 163 G HN 0.309 nan 8.290 nan 0.000 0.512 164 S N 0.156 115.872 115.700 0.027 0.000 2.552 164 S HA 0.075 4.545 4.470 0.000 0.000 0.289 164 S C 0.980 175.526 174.600 -0.089 0.000 1.304 164 S CA -0.230 57.960 58.200 -0.016 0.000 1.063 164 S CB 1.111 64.275 63.200 -0.061 0.000 0.848 164 S HN 0.515 nan 8.310 nan 0.000 0.499 165 K N 1.323 121.708 120.400 -0.027 0.000 2.352 165 K HA 0.189 4.509 4.320 0.000 0.000 0.194 165 K C -0.444 175.971 176.600 -0.308 0.000 1.038 165 K CA 0.726 56.936 56.287 -0.129 0.000 1.023 165 K CB 0.140 32.611 32.500 -0.048 0.000 0.840 165 K HN 0.586 nan 8.250 nan 0.000 0.519 166 Y N -0.995 119.213 120.300 -0.154 0.000 2.570 166 Y HA 0.422 4.972 4.550 -0.000 0.000 0.345 166 Y C -0.331 175.444 175.900 -0.208 0.000 1.014 166 Y CA -1.401 56.629 58.100 -0.116 0.000 1.063 166 Y CB 1.264 39.741 38.460 0.029 0.000 1.272 166 Y HN -0.280 nan 8.280 nan 0.000 0.477 167 F N 0.890 121.018 119.950 0.297 0.000 2.480 167 F HA 0.699 5.226 4.527 -0.000 0.000 0.329 167 F C -0.562 175.409 175.800 0.285 0.000 1.091 167 F CA -1.217 56.926 58.000 0.239 0.000 0.972 167 F CB 1.670 40.773 39.000 0.170 0.000 1.150 167 F HN 0.012 nan 8.300 nan 0.000 0.467 168 V N 4.633 124.843 119.914 0.494 0.000 2.531 168 V HA 0.433 4.553 4.120 0.000 0.000 0.301 168 V C -1.072 175.262 176.094 0.399 0.000 1.034 168 V CA -0.769 61.778 62.300 0.412 0.000 0.865 168 V CB 1.956 34.012 31.823 0.389 0.000 0.995 168 V HN 0.543 nan 8.190 nan 0.000 0.424 169 L N 4.593 125.958 121.223 0.237 0.000 2.307 169 L HA 0.629 4.969 4.340 0.000 0.000 0.284 169 L C -0.302 176.638 176.870 0.117 0.000 1.023 169 L CA 0.271 55.208 54.840 0.163 0.000 0.810 169 L CB 1.602 43.709 42.059 0.081 0.000 1.231 169 L HN 0.819 nan 8.230 nan 0.000 0.423 170 Q N 4.089 123.991 119.800 0.170 0.000 2.316 170 Q HA 0.668 5.008 4.340 0.000 0.000 0.264 170 Q C -1.968 174.044 176.000 0.020 0.000 0.987 170 Q CA -0.765 55.125 55.803 0.145 0.000 0.852 170 Q CB 1.925 30.863 28.738 0.334 0.000 1.287 170 Q HN 0.614 nan 8.270 nan 0.000 0.448 171 V N 4.173 124.045 119.914 -0.070 0.000 2.483 171 V HA 0.254 4.374 4.120 0.000 0.000 0.297 171 V C -0.759 175.059 176.094 -0.461 0.000 1.027 171 V CA -0.711 61.417 62.300 -0.287 0.000 0.855 171 V CB 1.530 33.164 31.823 -0.316 0.000 0.995 171 V HN 0.829 nan 8.190 nan 0.000 0.424 172 H N 5.000 123.580 119.070 -0.817 0.000 2.594 172 H HA 0.434 4.990 4.556 -0.000 0.000 0.304 172 H C -1.424 173.482 175.328 -0.704 0.000 1.068 172 H CA -0.591 54.887 56.048 -0.950 0.000 1.308 172 H CB 0.599 29.620 29.762 -1.235 0.000 1.409 172 H HN 0.626 nan 8.280 nan 0.000 0.460 173 Y N 3.800 123.892 120.300 -0.346 0.000 2.367 173 Y HA 0.189 4.739 4.550 0.000 0.000 0.342 173 Y C 1.085 176.743 175.900 -0.403 0.000 0.979 173 Y CA 0.074 57.986 58.100 -0.312 0.000 1.161 173 Y CB 1.875 40.164 38.460 -0.285 0.000 1.155 173 Y HN 0.827 nan 8.280 nan 0.000 0.503 174 G N 1.539 110.192 108.800 -0.245 0.000 2.682 174 G HA2 -0.142 3.818 3.960 0.000 0.000 0.221 174 G HA3 -0.142 3.818 3.960 0.000 0.000 0.221 174 G C -0.343 174.533 174.900 -0.039 0.000 1.386 174 G CA -0.008 44.956 45.100 -0.228 0.000 0.909 174 G HN 0.578 nan 8.290 nan 0.000 0.558 175 D N 1.233 121.651 120.400 0.030 0.000 2.435 175 D HA 0.141 4.781 4.640 0.000 0.000 0.230 175 D C 1.586 177.962 176.300 0.126 0.000 1.215 175 D CA -0.388 53.653 54.000 0.069 0.000 0.947 175 D CB -0.297 40.549 40.800 0.077 0.000 1.048 175 D HN 0.337 nan 8.370 nan 0.000 0.512 176 I N 0.284 120.908 120.570 0.090 0.000 3.616 176 I HA 0.066 4.236 4.170 0.000 0.000 0.306 176 I C 0.902 177.119 176.117 0.167 0.000 1.232 176 I CA -0.180 61.191 61.300 0.118 0.000 1.182 176 I CB -0.076 37.898 38.000 -0.043 0.000 1.007 176 I HN 0.050 nan 8.210 nan 0.000 0.479 177 S N 1.901 117.686 115.700 0.140 0.000 2.371 177 S HA 0.024 4.494 4.470 0.000 0.000 0.224 177 S C 2.263 176.924 174.600 0.103 0.000 1.029 177 S CA 1.144 59.404 58.200 0.101 0.000 0.978 177 S CB -0.153 63.089 63.200 0.071 0.000 0.833 177 S HN 0.729 nan 8.310 nan 0.000 0.466 178 A N 0.436 123.327 122.820 0.118 0.000 2.186 178 A HA -0.003 4.317 4.320 0.000 0.000 0.219 178 A C 1.060 178.571 177.584 -0.121 0.000 1.159 178 A CA 0.984 53.045 52.037 0.041 0.000 0.680 178 A CB -0.734 18.293 19.000 0.045 0.000 0.787 178 A HN 0.473 nan 8.150 nan 0.000 0.467 179 F N -0.410 119.461 119.950 -0.132 0.000 2.701 179 F HA 0.218 4.745 4.527 -0.000 0.000 0.295 179 F C 1.815 177.487 175.800 -0.213 0.000 1.165 179 F CA -0.072 57.719 58.000 -0.349 0.000 1.399 179 F CB -0.022 38.791 39.000 -0.311 0.000 0.996 179 F HN 0.134 nan 8.300 nan 0.000 0.513 180 R N -0.154 120.335 120.500 -0.017 0.000 2.115 180 R HA -0.100 4.240 4.340 0.000 0.000 0.226 180 R C 1.131 177.424 176.300 -0.013 0.000 1.100 180 R CA 1.275 57.379 56.100 0.006 0.000 0.980 180 R CB -0.196 30.115 30.300 0.017 0.000 0.875 180 R HN 0.214 nan 8.270 nan 0.000 0.445 181 D N 0.165 120.541 120.400 -0.040 0.000 2.310 181 D HA -0.126 4.514 4.640 0.000 0.000 0.212 181 D C 0.470 176.756 176.300 -0.024 0.000 0.965 181 D CA 0.524 54.529 54.000 0.008 0.000 0.879 181 D CB -0.132 40.763 40.800 0.159 0.000 0.921 181 D HN 0.115 nan 8.370 nan 0.000 0.510 182 N N 0.471 119.115 118.700 -0.094 0.000 2.741 182 N HA -0.208 4.532 4.740 0.000 0.000 0.251 182 N C -0.669 174.833 175.510 -0.013 0.000 1.112 182 N CA 0.597 53.633 53.050 -0.023 0.000 0.750 182 N CB -1.365 37.132 38.487 0.016 0.000 1.119 182 N HN 0.552 nan 8.380 nan 0.000 0.561 183 H N -0.430 118.644 119.070 0.006 0.000 2.671 183 H HA 0.499 5.055 4.556 -0.000 0.000 0.372 183 H C 0.252 175.598 175.328 0.029 0.000 1.227 183 H CA 0.042 56.064 56.048 -0.042 0.000 1.426 183 H CB 0.514 30.188 29.762 -0.146 0.000 1.480 183 H HN 0.011 nan 8.280 nan 0.000 0.611 184 K N 0.787 121.337 120.400 0.250 0.000 2.143 184 K HA 0.201 4.521 4.320 0.000 0.000 0.272 184 K C -0.873 175.869 176.600 0.237 0.000 1.001 184 K CA -0.642 55.767 56.287 0.203 0.000 0.915 184 K CB 1.009 33.552 32.500 0.071 0.000 1.047 184 K HN 0.703 nan 8.250 nan 0.000 0.458 185 D N 0.968 121.526 120.400 0.265 0.000 2.192 185 D HA 0.220 4.860 4.640 0.000 0.000 0.246 185 D C -0.764 175.608 176.300 0.121 0.000 1.042 185 D CA -0.555 53.590 54.000 0.243 0.000 0.847 185 D CB 0.920 42.018 40.800 0.496 0.000 1.186 185 D HN 0.438 nan 8.370 nan 0.000 0.461 186 c N 2.984 121.627 118.600 0.072 0.000 2.660 186 c HA 0.377 4.947 4.570 0.000 0.000 0.265 186 c C 0.268 174.365 174.090 0.010 0.000 1.573 186 c CA -0.469 55.874 56.329 0.023 0.000 1.751 186 c CB -1.494 41.011 42.510 -0.008 0.000 3.033 186 c HN 0.535 nan 8.230 nan 0.000 0.511 187 S N 1.144 116.872 115.700 0.047 0.000 2.573 187 S HA 0.598 5.068 4.470 0.000 0.000 0.277 187 S C 0.701 175.264 174.600 -0.062 0.000 1.346 187 S CA 0.719 58.901 58.200 -0.030 0.000 1.034 187 S CB 0.963 64.144 63.200 -0.032 0.000 0.879 187 S HN 0.894 nan 8.310 nan 0.000 0.528 188 G N 0.228 108.956 108.800 -0.120 0.000 2.364 188 G HA2 0.495 4.455 3.960 0.000 0.000 0.286 188 G HA3 0.495 4.455 3.960 0.000 0.000 0.286 188 G C -1.890 172.929 174.900 -0.136 0.000 1.241 188 G CA -0.480 44.559 45.100 -0.102 0.000 0.887 188 G HN 0.724 nan 8.290 nan 0.000 0.484 189 V N -0.030 119.817 119.914 -0.112 0.000 2.888 189 V HA 0.721 4.841 4.120 0.000 0.000 0.309 189 V C -0.236 175.767 176.094 -0.152 0.000 1.114 189 V CA -0.655 61.562 62.300 -0.139 0.000 0.940 189 V CB 1.804 33.550 31.823 -0.127 0.000 1.021 189 V HN 0.971 nan 8.190 nan 0.000 0.426 190 S N 2.577 118.181 115.700 -0.160 0.000 2.489 190 S HA 0.781 5.251 4.470 0.000 0.000 0.291 190 S C -0.640 173.830 174.600 -0.217 0.000 1.151 190 S CA -0.480 57.624 58.200 -0.160 0.000 1.082 190 S CB 1.276 64.401 63.200 -0.124 0.000 1.019 190 S HN 1.109 nan 8.310 nan 0.000 0.492 191 V N 3.303 123.055 119.914 -0.270 0.000 2.628 191 V HA 0.562 4.682 4.120 0.000 0.000 0.306 191 V C -0.470 175.459 176.094 -0.276 0.000 1.045 191 V CA -0.875 61.192 62.300 -0.388 0.000 0.905 191 V CB 1.343 32.829 31.823 -0.562 0.000 0.997 191 V HN 1.039 nan 8.190 nan 0.000 0.436 192 H N 4.048 122.871 119.070 -0.412 0.000 2.640 192 H HA 0.700 5.256 4.556 -0.000 0.000 0.297 192 H C -1.141 173.968 175.328 -0.365 0.000 1.073 192 H CA -0.786 55.061 56.048 -0.334 0.000 1.305 192 H CB 1.184 30.793 29.762 -0.255 0.000 1.404 192 H HN 0.701 nan 8.280 nan 0.000 0.459 193 L N 4.245 125.344 121.223 -0.206 0.000 2.331 193 L HA 0.401 4.741 4.340 0.000 0.000 0.275 193 L C 0.261 176.995 176.870 -0.227 0.000 1.022 193 L CA -0.383 54.253 54.840 -0.341 0.000 0.812 193 L CB 2.192 43.835 42.059 -0.692 0.000 1.257 193 L HN 0.587 nan 8.230 nan 0.000 0.435 194 T N 0.593 115.102 114.554 -0.076 0.000 2.900 194 T HA 0.325 4.675 4.350 0.000 0.000 0.303 194 T C 0.369 175.169 174.700 0.167 0.000 1.142 194 T CA -0.538 61.581 62.100 0.031 0.000 1.007 194 T CB 1.682 70.544 68.868 -0.009 0.000 1.156 194 T HN 0.675 nan 8.240 nan 0.000 0.490 195 R N 2.043 122.643 120.500 0.166 0.000 2.246 195 R HA 0.251 4.591 4.340 0.000 0.000 0.199 195 R C 0.205 176.632 176.300 0.211 0.000 0.984 195 R CA 0.224 56.455 56.100 0.219 0.000 1.015 195 R CB 0.141 30.534 30.300 0.155 0.000 0.930 195 R HN 0.517 nan 8.270 nan 0.000 0.475 196 V N 4.315 124.277 119.914 0.080 0.000 2.485 196 V HA 0.082 4.202 4.120 0.000 0.000 0.287 196 V C -2.121 173.780 176.094 -0.322 0.000 1.022 196 V CA -1.152 61.109 62.300 -0.065 0.000 1.067 196 V CB 0.805 32.573 31.823 -0.090 0.000 0.967 196 V HN 0.144 nan 8.190 nan 0.000 0.479 197 P HA 0.092 nan 4.420 nan 0.000 0.265 197 P C -0.424 176.417 177.300 -0.766 0.000 1.193 197 P CA 0.005 62.582 63.100 -0.871 0.000 0.765 197 P CB 0.374 31.869 31.700 -0.341 0.000 0.823 198 Q N 4.693 123.891 119.800 -1.004 0.000 2.235 198 Q HA 0.198 4.538 4.340 0.000 0.000 0.250 198 Q C -1.389 174.418 176.000 -0.321 0.000 0.909 198 Q CA -1.914 53.581 55.803 -0.514 0.000 0.910 198 Q CB 0.497 28.991 28.738 -0.406 0.000 1.223 198 Q HN 0.374 nan 8.270 nan 0.000 0.432 199 P HA -0.003 nan 4.420 nan 0.000 0.225 199 P C -0.062 177.159 177.300 -0.132 0.000 1.156 199 P CA 0.851 63.846 63.100 -0.174 0.000 0.787 199 P CB 0.678 32.278 31.700 -0.166 0.000 0.802 200 L N 0.210 121.348 121.223 -0.141 0.000 2.386 200 L HA 0.464 4.804 4.340 0.000 0.000 0.271 200 L C -0.152 176.713 176.870 -0.008 0.000 0.993 200 L CA -1.114 53.684 54.840 -0.069 0.000 0.819 200 L CB 2.334 44.253 42.059 -0.234 0.000 1.294 200 L HN -0.262 nan 8.230 nan 0.000 0.414 201 I N 2.155 122.794 120.570 0.115 0.000 2.406 201 I HA 0.509 4.679 4.170 0.000 0.000 0.290 201 I C 0.398 176.599 176.117 0.141 0.000 0.999 201 I CA -0.463 60.918 61.300 0.135 0.000 1.124 201 I CB 1.742 39.859 38.000 0.197 0.000 1.289 201 I HN 0.629 nan 8.210 nan 0.000 0.441 202 A N 4.539 127.310 122.820 -0.083 0.000 2.316 202 A HA 0.856 5.176 4.320 0.000 0.000 0.284 202 A C 0.356 177.764 177.584 -0.293 0.000 1.115 202 A CA -0.047 51.824 52.037 -0.276 0.000 0.812 202 A CB 0.880 19.327 19.000 -0.922 0.000 1.064 202 A HN 0.925 nan 8.150 nan 0.000 0.489 203 G N -0.646 107.829 108.800 -0.541 0.000 2.788 203 G HA2 0.596 4.556 3.960 0.000 0.000 0.293 203 G HA3 0.596 4.556 3.960 0.000 0.000 0.293 203 G C -1.361 173.062 174.900 -0.794 0.000 1.392 203 G CA -0.559 44.201 45.100 -0.567 0.000 0.810 203 G HN 0.853 nan 8.290 nan 0.000 0.508 204 M N 0.333 119.812 119.600 -0.200 0.000 2.326 204 M HA 0.612 5.092 4.480 0.000 0.000 0.292 204 M C -2.227 174.383 176.300 0.516 0.000 1.081 204 M CA -0.915 54.488 55.300 0.171 0.000 0.919 204 M CB 1.988 34.787 32.600 0.331 0.000 1.634 204 M HN 0.539 nan 8.290 nan 0.000 0.451 205 Y N 5.378 125.977 120.300 0.499 0.000 2.356 205 Y HA 0.654 5.204 4.550 0.000 0.000 0.334 205 Y C -1.746 174.323 175.900 0.282 0.000 0.958 205 Y CA -1.159 57.207 58.100 0.442 0.000 1.196 205 Y CB 1.086 39.797 38.460 0.419 0.000 1.137 205 Y HN 0.744 nan 8.280 nan 0.000 0.485 206 L N 7.236 128.595 121.223 0.227 0.000 2.264 206 L HA 0.522 4.862 4.340 0.000 0.000 0.289 206 L C -1.282 175.663 176.870 0.125 0.000 1.044 206 L CA -0.421 54.476 54.840 0.095 0.000 0.807 206 L CB 0.871 42.910 42.059 -0.033 0.000 1.192 206 L HN 0.669 nan 8.230 nan 0.000 0.425 207 M N 7.832 127.517 119.600 0.141 0.000 2.149 207 M HA 0.547 5.027 4.480 0.000 0.000 0.342 207 M C -0.537 175.792 176.300 0.049 0.000 1.068 207 M CA -0.271 55.125 55.300 0.161 0.000 0.991 207 M CB 1.453 34.173 32.600 0.199 0.000 1.596 207 M HN 0.735 nan 8.290 nan 0.000 0.439 208 M N 0.468 120.099 119.600 0.052 0.000 2.531 208 M HA 0.696 5.176 4.480 0.000 0.000 0.286 208 M C -1.307 175.024 176.300 0.053 0.000 1.232 208 M CA -0.722 54.599 55.300 0.035 0.000 0.877 208 M CB 2.306 34.910 32.600 0.007 0.000 1.726 208 M HN 0.317 nan 8.290 nan 0.000 0.463 209 S N 0.907 116.641 115.700 0.058 0.000 2.578 209 S HA 0.628 5.098 4.470 0.000 0.000 0.283 209 S C 0.669 175.289 174.600 0.033 0.000 1.195 209 S CA -0.644 57.587 58.200 0.052 0.000 1.050 209 S CB 1.871 65.115 63.200 0.073 0.000 1.012 209 S HN 0.773 nan 8.310 nan 0.000 0.511 210 V N -1.156 118.771 119.914 0.022 0.000 3.480 210 V HA 0.224 4.344 4.120 0.000 0.000 0.263 210 V C 0.743 176.839 176.094 0.004 0.000 1.442 210 V CA 0.367 62.675 62.300 0.014 0.000 1.053 210 V CB -0.206 31.624 31.823 0.012 0.000 0.846 210 V HN 0.781 nan 8.190 nan 0.000 0.440 211 D N 0.428 120.828 120.400 -0.000 0.000 2.395 211 D HA 0.110 4.750 4.640 0.000 0.000 0.213 211 D C 0.646 176.936 176.300 -0.016 0.000 1.110 211 D CA 0.201 54.194 54.000 -0.011 0.000 0.835 211 D CB -0.443 40.350 40.800 -0.012 0.000 0.965 211 D HN 0.373 nan 8.370 nan 0.000 0.505 212 T N 0.349 114.890 114.554 -0.021 0.000 2.946 212 T HA 0.303 4.653 4.350 0.000 0.000 0.311 212 T C 0.059 174.723 174.700 -0.061 0.000 1.063 212 T CA -0.078 61.993 62.100 -0.048 0.000 1.139 212 T CB 1.483 70.299 68.868 -0.088 0.000 0.994 212 T HN -0.052 nan 8.240 nan 0.000 0.547 213 V N 4.315 124.193 119.914 -0.060 0.000 2.623 213 V HA 0.414 4.534 4.120 0.000 0.000 0.304 213 V C -0.282 175.770 176.094 -0.069 0.000 1.054 213 V CA -0.755 61.517 62.300 -0.047 0.000 0.882 213 V CB 1.815 33.628 31.823 -0.017 0.000 1.002 213 V HN 0.780 nan 8.190 nan 0.000 0.424 214 I N 6.722 127.234 120.570 -0.098 0.000 2.388 214 I HA 0.353 4.523 4.170 0.000 0.000 0.281 214 I C -2.444 173.645 176.117 -0.046 0.000 1.046 214 I CA -1.857 59.390 61.300 -0.087 0.000 1.187 214 I CB 1.854 39.756 38.000 -0.164 0.000 1.351 214 I HN 0.395 nan 8.210 nan 0.000 0.472 215 P HA 0.069 nan 4.420 nan 0.000 0.268 215 P C -2.354 174.941 177.300 -0.008 0.000 1.205 215 P CA -0.873 62.220 63.100 -0.011 0.000 0.771 215 P CB -0.156 31.541 31.700 -0.005 0.000 0.858 216 P HA -0.040 nan 4.420 nan 0.000 0.268 216 P C 0.938 178.240 177.300 0.003 0.000 1.204 216 P CA 0.924 64.022 63.100 -0.002 0.000 0.768 216 P CB 0.259 31.958 31.700 -0.002 0.000 0.842 217 G N 1.800 110.604 108.800 0.007 0.000 2.257 217 G HA2 -0.313 3.647 3.960 0.000 0.000 0.267 217 G HA3 -0.313 3.647 3.960 0.000 0.000 0.267 217 G C 0.316 175.223 174.900 0.012 0.000 0.984 217 G CA 0.515 45.621 45.100 0.010 0.000 0.626 217 G HN 0.661 nan 8.290 nan 0.000 0.540 218 E N 0.822 121.030 120.200 0.012 0.000 2.585 218 E HA 0.307 4.657 4.350 0.000 0.000 0.252 218 E C 1.512 178.126 176.600 0.023 0.000 0.981 218 E CA 0.613 57.022 56.400 0.015 0.000 0.943 218 E CB 0.538 30.247 29.700 0.015 0.000 0.923 218 E HN 0.413 nan 8.360 nan 0.000 0.486 219 K N 2.587 122.999 120.400 0.020 0.000 2.026 219 K HA -0.037 4.283 4.320 0.000 0.000 0.208 219 K C -0.328 176.290 176.600 0.029 0.000 1.048 219 K CA 1.141 57.440 56.287 0.021 0.000 0.929 219 K CB 0.331 32.838 32.500 0.013 0.000 0.713 219 K HN 0.373 nan 8.250 nan 0.000 0.439 220 V N 1.169 121.101 119.914 0.030 0.000 2.668 220 V HA 0.295 4.415 4.120 0.000 0.000 0.304 220 V C -1.258 174.865 176.094 0.050 0.000 1.071 220 V CA -0.950 61.374 62.300 0.039 0.000 0.894 220 V CB 2.002 33.837 31.823 0.020 0.000 1.008 220 V HN -0.158 nan 8.190 nan 0.000 0.425 221 V N 4.361 124.329 119.914 0.090 0.000 2.525 221 V HA 0.458 4.578 4.120 0.000 0.000 0.299 221 V C -0.299 175.883 176.094 0.146 0.000 1.034 221 V CA -0.785 61.578 62.300 0.104 0.000 0.863 221 V CB 2.063 33.954 31.823 0.112 0.000 0.999 221 V HN 0.957 nan 8.190 nan 0.000 0.423 222 N N 2.514 121.261 118.700 0.078 0.000 2.456 222 N HA 0.729 5.469 4.740 0.000 0.000 0.288 222 N C -0.389 175.160 175.510 0.064 0.000 1.059 222 N CA -0.399 52.680 53.050 0.049 0.000 0.946 222 N CB 1.849 40.326 38.487 -0.018 0.000 1.150 222 N HN 0.842 nan 8.380 nan 0.000 0.479 223 A N 1.825 124.701 122.820 0.094 0.000 2.273 223 A HA 0.374 4.694 4.320 0.000 0.000 0.315 223 A C -1.168 176.397 177.584 -0.032 0.000 1.256 223 A CA -0.759 51.333 52.037 0.092 0.000 0.851 223 A CB 0.468 19.641 19.000 0.289 0.000 1.172 223 A HN 0.558 nan 8.150 nan 0.000 0.508 224 D N 1.696 121.995 120.400 -0.168 0.000 2.185 224 D HA 0.667 5.307 4.640 0.000 0.000 0.247 224 D C -0.485 175.728 176.300 -0.145 0.000 1.027 224 D CA 0.239 54.013 54.000 -0.378 0.000 0.861 224 D CB 1.774 41.906 40.800 -1.113 0.000 1.202 224 D HN 0.441 nan 8.370 nan 0.000 0.453 225 I N 0.813 121.427 120.570 0.074 0.000 2.619 225 I HA 0.426 4.596 4.170 0.000 0.000 0.292 225 I C -0.547 175.758 176.117 0.313 0.000 1.100 225 I CA -0.667 60.731 61.300 0.163 0.000 1.043 225 I CB 2.091 40.182 38.000 0.153 0.000 1.239 225 I HN 0.337 nan 8.210 nan 0.000 0.420 226 S N 4.044 119.889 115.700 0.241 0.000 2.542 226 S HA 0.712 5.182 4.470 0.000 0.000 0.276 226 S C -1.246 173.434 174.600 0.134 0.000 1.148 226 S CA -0.746 57.582 58.200 0.213 0.000 0.886 226 S CB 1.670 65.042 63.200 0.288 0.000 1.109 226 S HN 0.887 nan 8.310 nan 0.000 0.458 227 C N 2.096 121.453 119.300 0.096 0.000 3.173 227 C HA 0.701 5.161 4.460 0.000 0.000 0.310 227 C C -1.042 173.968 174.990 0.033 0.000 1.306 227 C CA -0.164 58.904 59.018 0.083 0.000 1.426 227 C CB 1.553 29.388 27.740 0.158 0.000 1.800 227 C HN 1.144 nan 8.230 nan 0.000 0.470 228 Q N 1.763 121.563 119.800 -0.001 0.000 2.235 228 Q HA 0.410 4.750 4.340 0.000 0.000 0.250 228 Q C -1.671 174.300 176.000 -0.048 0.000 0.909 228 Q CA -0.362 55.413 55.803 -0.047 0.000 0.910 228 Q CB 1.115 29.799 28.738 -0.089 0.000 1.223 228 Q HN 0.766 nan 8.270 nan 0.000 0.432 229 Y N 2.889 123.072 120.300 -0.195 0.000 2.327 229 Y HA 0.236 4.786 4.550 0.000 0.000 0.336 229 Y C -0.456 175.180 175.900 -0.439 0.000 1.035 229 Y CA 0.206 58.179 58.100 -0.211 0.000 1.165 229 Y CB 0.815 39.157 38.460 -0.198 0.000 1.181 229 Y HN 0.570 nan 8.280 nan 0.000 0.494 230 K N 6.702 126.552 120.400 -0.916 0.000 2.972 230 K HA 0.256 4.576 4.320 0.000 0.000 0.209 230 K C -0.942 175.213 176.600 -0.741 0.000 1.128 230 K CA -0.167 55.406 56.287 -1.190 0.000 1.024 230 K CB 0.431 32.382 32.500 -0.914 0.000 0.754 230 K HN 0.601 nan 8.250 nan 0.000 0.454 231 M N -0.468 118.700 119.600 -0.720 0.000 2.777 231 M HA 0.356 4.836 4.480 0.000 0.000 0.288 231 M C -0.011 176.320 176.300 0.052 0.000 1.181 231 M CA -0.948 54.185 55.300 -0.279 0.000 0.758 231 M CB 0.235 32.620 32.600 -0.359 0.000 1.757 231 M HN -0.072 nan 8.290 nan 0.000 0.453 232 Y N 0.762 121.126 120.300 0.106 0.000 2.385 232 Y HA 0.146 4.696 4.550 -0.000 0.000 0.346 232 Y C -1.658 174.369 175.900 0.212 0.000 1.270 232 Y CA -0.711 57.437 58.100 0.079 0.000 1.472 232 Y CB -0.462 37.970 38.460 -0.047 0.000 1.354 232 Y HN 0.309 nan 8.280 nan 0.000 0.611 233 P HA -0.006 nan 4.420 nan 0.000 0.266 233 P C -0.794 176.550 177.300 0.074 0.000 1.195 233 P CA 0.322 63.491 63.100 0.115 0.000 0.768 233 P CB 0.212 31.968 31.700 0.093 0.000 0.838 234 M N 1.551 121.038 119.600 -0.188 0.000 2.535 234 M HA 0.569 5.049 4.480 0.000 0.000 0.314 234 M C -1.227 174.869 176.300 -0.339 0.000 1.153 234 M CA -0.518 54.658 55.300 -0.208 0.000 0.924 234 M CB 2.158 34.461 32.600 -0.495 0.000 1.710 234 M HN 0.187 nan 8.290 nan 0.000 0.451 235 H N 1.255 120.144 119.070 -0.300 0.000 2.511 235 H HA 0.553 5.109 4.556 -0.000 0.000 0.328 235 H C -0.933 174.286 175.328 -0.181 0.000 1.044 235 H CA -0.388 55.441 56.048 -0.366 0.000 1.212 235 H CB 1.820 31.137 29.762 -0.741 0.000 1.428 235 H HN 0.573 nan 8.280 nan 0.000 0.483 236 V N 5.687 125.620 119.914 0.032 0.000 2.555 236 V HA -0.022 4.098 4.120 0.000 0.000 0.286 236 V C 0.492 176.731 176.094 0.241 0.000 1.044 236 V CA 0.328 62.699 62.300 0.118 0.000 1.026 236 V CB -0.131 31.730 31.823 0.063 0.000 0.981 236 V HN 0.865 nan 8.190 nan 0.000 0.480 237 F N 2.077 122.141 119.950 0.189 0.000 2.784 237 F HA 0.867 5.394 4.527 -0.000 0.000 0.323 237 F C 0.378 176.310 175.800 0.220 0.000 1.085 237 F CA 0.017 58.143 58.000 0.209 0.000 1.196 237 F CB 0.173 39.322 39.000 0.248 0.000 1.053 237 F HN 0.481 nan 8.300 nan 0.000 0.578 238 A N 0.541 123.283 122.820 -0.130 0.000 2.612 238 A HA 0.732 5.052 4.320 0.000 0.000 0.293 238 A C -2.010 175.725 177.584 0.252 0.000 1.075 238 A CA -0.559 51.514 52.037 0.059 0.000 0.680 238 A CB 1.074 20.037 19.000 -0.061 0.000 1.279 238 A HN 0.622 nan 8.150 nan 0.000 0.411 239 Y N -0.963 119.531 120.300 0.323 0.000 2.581 239 Y HA 0.873 5.423 4.550 -0.000 0.000 0.337 239 Y C -0.858 175.128 175.900 0.144 0.000 1.108 239 Y CA -0.947 57.340 58.100 0.312 0.000 1.033 239 Y CB 1.303 39.866 38.460 0.172 0.000 1.318 239 Y HN 0.945 nan 8.280 nan 0.000 0.459 240 R N 2.310 122.798 120.500 -0.020 0.000 2.725 240 R HA 0.816 5.156 4.340 0.000 0.000 0.277 240 R C -1.817 174.568 176.300 0.142 0.000 0.987 240 R CA -0.950 54.944 56.100 -0.343 0.000 0.901 240 R CB 2.486 32.031 30.300 -1.258 0.000 1.207 240 R HN 1.030 nan 8.270 nan 0.000 0.463 241 V N 0.219 120.226 119.914 0.154 0.000 2.815 241 V HA 0.697 4.817 4.120 0.000 0.000 0.314 241 V C -1.340 174.902 176.094 0.247 0.000 1.064 241 V CA -0.672 61.763 62.300 0.226 0.000 0.952 241 V CB 1.679 33.606 31.823 0.173 0.000 1.020 241 V HN 0.990 nan 8.190 nan 0.000 0.439 242 H N 1.764 120.928 119.070 0.157 0.000 2.947 242 H HA 0.788 5.345 4.556 0.000 0.000 0.354 242 H C -0.528 174.885 175.328 0.142 0.000 1.085 242 H CA 0.660 56.803 56.048 0.158 0.000 1.253 242 H CB 1.996 31.898 29.762 0.234 0.000 1.757 242 H HN 1.371 nan 8.280 nan 0.000 0.523 243 T N 0.964 115.234 114.554 -0.473 0.000 2.762 243 T HA 0.414 4.764 4.350 0.000 0.000 0.301 243 T C -0.599 173.997 174.700 -0.174 0.000 1.299 243 T CA -0.859 61.068 62.100 -0.288 0.000 1.005 243 T CB 1.609 70.475 68.868 -0.002 0.000 1.377 243 T HN 0.699 nan 8.240 nan 0.000 0.504 244 H N -0.957 118.063 119.070 -0.083 0.000 3.039 244 H HA 0.423 4.979 4.556 -0.000 0.000 0.234 244 H C 1.192 176.593 175.328 0.122 0.000 1.570 244 H CA -0.747 55.276 56.048 -0.043 0.000 1.674 244 H CB 0.460 30.176 29.762 -0.077 0.000 1.538 244 H HN 0.782 nan 8.280 nan 0.000 0.963 245 H N -0.100 119.074 119.070 0.173 0.000 2.489 245 H HA -0.072 4.484 4.556 0.000 0.000 0.293 245 H C 1.603 176.998 175.328 0.111 0.000 1.066 245 H CA 0.501 56.613 56.048 0.107 0.000 1.305 245 H CB 0.146 29.949 29.762 0.068 0.000 1.386 245 H HN 0.252 nan 8.280 nan 0.000 0.551 246 L N 0.231 121.619 121.223 0.276 0.000 2.558 246 L HA 0.103 4.443 4.340 0.000 0.000 0.225 246 L C 1.426 178.485 176.870 0.315 0.000 1.128 246 L CA -0.371 54.624 54.840 0.259 0.000 0.868 246 L CB 0.056 42.253 42.059 0.230 0.000 1.006 246 L HN 0.126 nan 8.230 nan 0.000 0.454 247 G N -0.033 108.921 108.800 0.257 0.000 2.378 247 G HA2 0.171 4.131 3.960 0.000 0.000 0.255 247 G HA3 0.171 4.131 3.960 0.000 0.000 0.255 247 G C 0.604 175.472 174.900 -0.053 0.000 1.270 247 G CA -0.274 44.815 45.100 -0.018 0.000 0.876 247 G HN -0.025 nan 8.290 nan 0.000 0.521 248 K N 0.779 121.098 120.400 -0.135 0.000 2.306 248 K HA 0.230 4.550 4.320 0.000 0.000 0.200 248 K C 0.288 176.832 176.600 -0.094 0.000 1.083 248 K CA 0.204 56.443 56.287 -0.080 0.000 0.959 248 K CB 0.786 33.250 32.500 -0.059 0.000 0.994 248 K HN 0.383 nan 8.250 nan 0.000 0.492 249 V N 0.815 120.643 119.914 -0.142 0.000 2.969 249 V HA 0.438 4.558 4.120 0.000 0.000 0.304 249 V C -1.947 174.065 176.094 -0.137 0.000 1.192 249 V CA -0.790 61.445 62.300 -0.109 0.000 0.962 249 V CB 2.384 34.162 31.823 -0.075 0.000 1.045 249 V HN -0.161 nan 8.190 nan 0.000 0.428 250 V N 5.098 124.958 119.914 -0.090 0.000 2.577 250 V HA 0.778 4.898 4.120 0.000 0.000 0.303 250 V C -0.258 175.803 176.094 -0.056 0.000 1.042 250 V CA -0.250 62.007 62.300 -0.072 0.000 0.872 250 V CB 2.055 33.853 31.823 -0.042 0.000 0.998 250 V HN 0.979 nan 8.190 nan 0.000 0.423 251 S N 2.260 117.942 115.700 -0.030 0.000 2.548 251 S HA 0.912 5.382 4.470 0.000 0.000 0.286 251 S C -0.006 174.556 174.600 -0.063 0.000 1.098 251 S CA -0.630 57.511 58.200 -0.098 0.000 0.930 251 S CB 2.201 65.405 63.200 0.007 0.000 1.070 251 S HN 1.124 nan 8.310 nan 0.000 0.480 252 G N 0.763 109.390 108.800 -0.288 0.000 2.571 252 G HA2 0.730 4.690 3.960 0.000 0.000 0.304 252 G HA3 0.730 4.690 3.960 0.000 0.000 0.304 252 G C -2.078 172.577 174.900 -0.409 0.000 1.314 252 G CA -0.468 44.540 45.100 -0.154 0.000 0.975 252 G HN 0.483 nan 8.290 nan 0.000 0.485 253 Y N -0.435 119.870 120.300 0.007 0.000 2.581 253 Y HA 0.633 5.183 4.550 -0.000 0.000 0.345 253 Y C 0.229 176.039 175.900 -0.150 0.000 1.036 253 Y CA -1.085 57.008 58.100 -0.012 0.000 1.042 253 Y CB 2.355 40.932 38.460 0.194 0.000 1.289 253 Y HN 0.574 nan 8.280 nan 0.000 0.471 254 R N 1.479 121.972 120.500 -0.012 0.000 2.393 254 R HA 0.769 5.109 4.340 0.000 0.000 0.310 254 R C -2.085 174.079 176.300 -0.226 0.000 0.968 254 R CA -0.533 55.469 56.100 -0.164 0.000 0.867 254 R CB 1.102 31.297 30.300 -0.175 0.000 1.124 254 R HN 0.573 nan 8.270 nan 0.000 0.450 255 V N 5.517 125.201 119.914 -0.382 0.000 2.409 255 V HA 0.494 4.614 4.120 0.000 0.000 0.291 255 V C -0.235 175.650 176.094 -0.349 0.000 1.020 255 V CA -0.705 61.265 62.300 -0.551 0.000 0.848 255 V CB 1.424 32.660 31.823 -0.978 0.000 0.990 255 V HN 0.746 nan 8.190 nan 0.000 0.430 256 R N 4.190 124.536 120.500 -0.257 0.000 2.575 256 R HA 0.392 4.732 4.340 0.000 0.000 0.293 256 R C -0.183 176.040 176.300 -0.128 0.000 0.983 256 R CA -0.537 55.464 56.100 -0.165 0.000 0.887 256 R CB 0.976 31.203 30.300 -0.122 0.000 1.184 256 R HN 0.773 nan 8.270 nan 0.000 0.445 257 N N 2.820 121.459 118.700 -0.102 0.000 2.716 257 N HA -0.219 4.521 4.740 0.000 0.000 0.250 257 N C 0.610 176.077 175.510 -0.071 0.000 1.033 257 N CA 1.622 54.630 53.050 -0.069 0.000 0.727 257 N CB -1.005 37.455 38.487 -0.046 0.000 0.950 257 N HN 1.103 nan 8.380 nan 0.000 0.541 258 G N -0.760 107.972 108.800 -0.114 0.000 2.189 258 G HA2 -0.393 3.567 3.960 0.000 0.000 0.267 258 G HA3 -0.393 3.567 3.960 0.000 0.000 0.267 258 G C -0.066 174.803 174.900 -0.053 0.000 0.975 258 G CA 0.958 46.003 45.100 -0.092 0.000 0.644 258 G HN 0.684 nan 8.290 nan 0.000 0.537 259 Q N -0.438 119.319 119.800 -0.072 0.000 2.256 259 Q HA 0.483 4.823 4.340 0.000 0.000 0.254 259 Q C -0.762 175.215 176.000 -0.037 0.000 0.916 259 Q CA -1.025 54.791 55.803 0.020 0.000 0.932 259 Q CB 0.504 29.248 28.738 0.009 0.000 1.207 259 Q HN 0.304 nan 8.270 nan 0.000 0.426 260 W N 2.607 123.840 121.300 -0.112 0.000 2.335 260 W HA 0.326 4.986 4.660 0.000 0.000 0.307 260 W C -0.400 176.126 176.519 0.012 0.000 1.117 260 W CA -0.322 56.957 57.345 -0.109 0.000 1.228 260 W CB 1.667 30.943 29.460 -0.306 0.000 1.240 260 W HN 0.373 nan 8.180 nan 0.000 0.468 261 T N 4.875 119.581 114.554 0.253 0.000 2.786 261 T HA 0.311 4.661 4.350 0.000 0.000 0.283 261 T C -0.648 174.187 174.700 0.225 0.000 0.992 261 T CA -0.705 61.502 62.100 0.178 0.000 0.954 261 T CB 0.844 69.734 68.868 0.036 0.000 0.934 261 T HN 0.221 nan 8.240 nan 0.000 0.440 262 L N 4.667 125.981 121.223 0.151 0.000 2.455 262 L HA 0.311 4.651 4.340 0.000 0.000 0.272 262 L C 0.673 177.413 176.870 -0.216 0.000 1.174 262 L CA 0.596 55.327 54.840 -0.182 0.000 0.869 262 L CB 0.002 41.963 42.059 -0.163 0.000 1.130 262 L HN 0.736 nan 8.230 nan 0.000 0.474 263 I N 3.107 123.463 120.570 -0.357 0.000 2.685 263 I HA 0.333 4.503 4.170 0.000 0.000 0.251 263 I C 1.027 176.916 176.117 -0.380 0.000 1.102 263 I CA 0.561 61.712 61.300 -0.248 0.000 1.442 263 I CB 0.011 37.885 38.000 -0.210 0.000 1.194 263 I HN 0.744 nan 8.210 nan 0.000 0.448 264 G N 0.713 109.129 108.800 -0.640 0.000 2.703 264 G HA2 0.622 4.582 3.960 0.000 0.000 0.294 264 G HA3 0.622 4.582 3.960 0.000 0.000 0.294 264 G C -1.589 172.844 174.900 -0.778 0.000 1.451 264 G CA -0.525 43.915 45.100 -1.100 0.000 0.869 264 G HN 0.038 nan 8.290 nan 0.000 0.516 265 R N 0.528 120.691 120.500 -0.561 0.000 2.522 265 R HA 0.648 4.988 4.340 0.000 0.000 0.283 265 R C -1.379 174.852 176.300 -0.114 0.000 1.074 265 R CA -0.591 55.350 56.100 -0.266 0.000 0.925 265 R CB 1.926 32.111 30.300 -0.192 0.000 1.205 265 R HN 0.686 nan 8.270 nan 0.000 0.436 266 Q N 2.908 122.679 119.800 -0.049 0.000 2.522 266 Q HA 0.216 4.556 4.340 0.000 0.000 0.285 266 Q C -1.734 174.245 176.000 -0.035 0.000 0.982 266 Q CA -0.924 54.864 55.803 -0.024 0.000 0.805 266 Q CB 1.923 30.697 28.738 0.060 0.000 1.457 266 Q HN 0.600 nan 8.270 nan 0.000 0.394 267 N N 3.105 121.773 118.700 -0.053 0.000 2.408 267 N HA 0.196 4.936 4.740 0.000 0.000 0.257 267 N C -1.876 173.626 175.510 -0.014 0.000 1.064 267 N CA -1.716 51.311 53.050 -0.040 0.000 0.952 267 N CB 1.238 39.700 38.487 -0.041 0.000 1.093 267 N HN 0.409 nan 8.380 nan 0.000 0.490 268 P HA -0.070 nan 4.420 nan 0.000 0.234 268 P C 0.337 177.672 177.300 0.058 0.000 1.167 268 P CA 0.815 63.932 63.100 0.029 0.000 0.763 268 P CB 0.575 32.274 31.700 -0.001 0.000 0.835 269 Q N -0.916 118.910 119.800 0.042 0.000 2.432 269 Q HA 0.109 4.449 4.340 0.000 0.000 0.205 269 Q C 0.850 176.886 176.000 0.060 0.000 0.945 269 Q CA 0.135 55.974 55.803 0.061 0.000 0.924 269 Q CB -0.409 28.344 28.738 0.025 0.000 1.016 269 Q HN 0.279 nan 8.270 nan 0.000 0.503 270 L N 1.178 122.426 121.223 0.040 0.000 2.468 270 L HA 0.266 4.606 4.340 0.000 0.000 0.254 270 L C -2.015 174.897 176.870 0.071 0.000 1.171 270 L CA -2.126 52.736 54.840 0.038 0.000 0.809 270 L CB -0.446 41.610 42.059 -0.005 0.000 1.155 270 L HN -0.114 nan 8.230 nan 0.000 0.473 271 P HA -0.003 nan 4.420 nan 0.000 0.261 271 P C -1.026 176.291 177.300 0.028 0.000 1.183 271 P CA 0.229 63.325 63.100 -0.006 0.000 0.761 271 P CB 0.102 31.743 31.700 -0.098 0.000 0.785 272 Q N 1.908 121.675 119.800 -0.055 0.000 3.247 272 Q HA 0.384 4.724 4.340 0.000 0.000 0.326 272 Q C 0.270 176.077 176.000 -0.321 0.000 1.402 272 Q CA -0.424 55.321 55.803 -0.097 0.000 0.994 272 Q CB 0.149 28.857 28.738 -0.049 0.000 1.647 272 Q HN 0.476 nan 8.270 nan 0.000 0.523 273 A N 0.522 123.077 122.820 -0.442 0.000 2.242 273 A HA 0.595 4.915 4.320 0.000 0.000 0.304 273 A C -0.725 176.379 177.584 -0.801 0.000 1.100 273 A CA -0.530 51.098 52.037 -0.682 0.000 0.860 273 A CB 0.552 19.036 19.000 -0.860 0.000 1.168 273 A HN 0.451 nan 8.150 nan 0.000 0.503 274 F N 0.218 119.816 119.950 -0.587 0.000 2.420 274 F HA 0.422 4.948 4.527 -0.000 0.000 0.352 274 F C -0.465 174.969 175.800 -0.610 0.000 1.108 274 F CA 0.873 58.593 58.000 -0.466 0.000 1.162 274 F CB 0.683 39.496 39.000 -0.312 0.000 1.118 274 F HN 0.397 nan 8.300 nan 0.000 0.510 275 Y N 4.573 124.638 120.300 -0.392 0.000 2.387 275 Y HA 0.361 4.911 4.550 0.000 0.000 0.336 275 Y C -1.979 173.801 175.900 -0.200 0.000 1.067 275 Y CA -2.666 55.225 58.100 -0.348 0.000 1.114 275 Y CB 0.922 39.073 38.460 -0.515 0.000 1.208 275 Y HN 0.379 nan 8.280 nan 0.000 0.458 276 P HA 0.029 nan 4.420 nan 0.000 0.272 276 P C -0.462 177.014 177.300 0.293 0.000 1.223 276 P CA -0.050 63.178 63.100 0.214 0.000 0.784 276 P CB 1.261 33.074 31.700 0.189 0.000 0.923 277 V N 3.281 123.392 119.914 0.328 0.000 2.715 277 V HA -0.069 4.051 4.120 0.000 0.000 0.299 277 V C 1.945 178.181 176.094 0.238 0.000 1.054 277 V CA 0.316 62.818 62.300 0.337 0.000 1.077 277 V CB 0.305 32.299 31.823 0.285 0.000 0.972 277 V HN 0.621 nan 8.190 nan 0.000 0.484 278 E N 3.164 123.501 120.200 0.229 0.000 2.058 278 E HA -0.145 4.205 4.350 0.000 0.000 0.194 278 E C 0.121 176.717 176.600 -0.007 0.000 0.997 278 E CA 1.543 58.041 56.400 0.163 0.000 0.801 278 E CB -0.267 29.628 29.700 0.325 0.000 0.746 278 E HN 0.841 nan 8.360 nan 0.000 0.450 279 H N -0.701 118.427 119.070 0.098 0.000 2.679 279 H HA 0.462 5.018 4.556 -0.000 0.000 0.360 279 H C -2.539 172.857 175.328 0.112 0.000 1.105 279 H CA -2.763 53.342 56.048 0.094 0.000 1.196 279 H CB 1.428 31.231 29.762 0.068 0.000 1.636 279 H HN -0.080 nan 8.280 nan 0.000 0.531 280 P HA 0.033 nan 4.420 nan 0.000 0.265 280 P C -0.797 176.617 177.300 0.189 0.000 1.187 280 P CA 0.057 63.296 63.100 0.232 0.000 0.766 280 P CB 0.597 32.441 31.700 0.240 0.000 0.820 281 V N 3.520 123.512 119.914 0.129 0.000 2.569 281 V HA 0.231 4.351 4.120 0.000 0.000 0.301 281 V C -0.174 175.828 176.094 -0.154 0.000 1.044 281 V CA -0.733 61.572 62.300 0.007 0.000 0.874 281 V CB 1.860 33.669 31.823 -0.023 0.000 1.002 281 V HN 0.607 nan 8.190 nan 0.000 0.424 282 D N 4.127 124.349 120.400 -0.296 0.000 2.225 282 D HA 0.473 5.113 4.640 0.000 0.000 0.249 282 D C -0.725 175.316 176.300 -0.433 0.000 1.052 282 D CA -0.369 53.262 54.000 -0.616 0.000 0.909 282 D CB 2.648 43.020 40.800 -0.713 0.000 1.186 282 D HN 0.228 nan 8.370 nan 0.000 0.431 283 V N 1.510 121.102 119.914 -0.537 0.000 2.444 283 V HA 0.373 4.493 4.120 0.000 0.000 0.294 283 V C 0.097 175.784 176.094 -0.679 0.000 1.022 283 V CA -0.428 61.494 62.300 -0.630 0.000 0.850 283 V CB 1.645 32.957 31.823 -0.853 0.000 0.992 283 V HN 0.722 nan 8.190 nan 0.000 0.426 284 T N 3.651 117.981 114.554 -0.372 0.000 2.924 284 T HA 0.490 4.840 4.350 0.000 0.000 0.291 284 T C -0.427 174.375 174.700 0.169 0.000 1.045 284 T CA -0.479 61.576 62.100 -0.074 0.000 1.015 284 T CB 1.577 70.423 68.868 -0.036 0.000 1.103 284 T HN 0.430 nan 8.240 nan 0.000 0.496 285 F N 1.924 121.955 119.950 0.135 0.000 2.548 285 F HA 0.262 4.789 4.527 -0.000 0.000 0.403 285 F C 1.466 177.277 175.800 0.017 0.000 1.004 285 F CA 2.078 60.126 58.000 0.079 0.000 1.177 285 F CB -0.123 38.842 39.000 -0.059 0.000 0.974 285 F HN 0.865 nan 8.300 nan 0.000 0.541 286 G N 3.163 112.018 108.800 0.092 0.000 2.284 286 G HA2 -0.256 3.704 3.960 0.000 0.000 0.216 286 G HA3 -0.256 3.704 3.960 0.000 0.000 0.216 286 G C -0.026 174.866 174.900 -0.012 0.000 1.009 286 G CA -0.067 45.084 45.100 0.085 0.000 0.625 286 G HN 0.598 nan 8.290 nan 0.000 0.501 287 D N 0.538 120.924 120.400 -0.024 0.000 2.361 287 D HA 0.546 5.186 4.640 0.000 0.000 0.239 287 D C 0.677 176.909 176.300 -0.112 0.000 1.200 287 D CA 0.318 54.257 54.000 -0.102 0.000 0.915 287 D CB 0.979 41.681 40.800 -0.165 0.000 1.170 287 D HN 0.363 nan 8.370 nan 0.000 0.444 288 I N 1.016 121.477 120.570 -0.182 0.000 2.433 288 I HA 0.221 4.391 4.170 0.000 0.000 0.292 288 I C -0.332 175.649 176.117 -0.227 0.000 1.001 288 I CA -0.702 60.489 61.300 -0.181 0.000 1.119 288 I CB 1.476 39.340 38.000 -0.227 0.000 1.289 288 I HN -0.005 nan 8.210 nan 0.000 0.438 289 L N 5.886 127.009 121.223 -0.166 0.000 2.289 289 L HA 0.740 5.080 4.340 0.000 0.000 0.285 289 L C -0.039 176.778 176.870 -0.088 0.000 1.049 289 L CA -0.331 54.402 54.840 -0.179 0.000 0.804 289 L CB 1.476 43.377 42.059 -0.262 0.000 1.195 289 L HN 0.673 nan 8.230 nan 0.000 0.428 290 A N 3.120 125.908 122.820 -0.054 0.000 2.398 290 A HA 0.916 5.236 4.320 0.000 0.000 0.301 290 A C -1.009 176.750 177.584 0.293 0.000 1.041 290 A CA -0.385 51.705 52.037 0.088 0.000 0.711 290 A CB 1.774 20.616 19.000 -0.263 0.000 1.240 290 A HN 0.740 nan 8.150 nan 0.000 0.420 291 A N 1.784 124.849 122.820 0.409 0.000 2.498 291 A HA 0.928 5.248 4.320 0.000 0.000 0.298 291 A C -0.449 177.372 177.584 0.395 0.000 1.075 291 A CA -0.668 51.578 52.037 0.348 0.000 0.714 291 A CB 1.443 20.558 19.000 0.192 0.000 1.299 291 A HN 1.214 nan 8.150 nan 0.000 0.407 292 R N 0.629 121.305 120.500 0.293 0.000 2.564 292 R HA 0.591 4.931 4.340 0.000 0.000 0.284 292 R C -1.659 174.663 176.300 0.037 0.000 1.031 292 R CA -0.314 55.891 56.100 0.176 0.000 0.904 292 R CB 1.569 32.013 30.300 0.240 0.000 1.199 292 R HN 1.002 nan 8.270 nan 0.000 0.443 293 C N 4.766 124.030 119.300 -0.060 0.000 2.351 293 C HA 0.691 5.151 4.460 0.000 0.000 0.326 293 C C -0.649 174.117 174.990 -0.374 0.000 1.272 293 C CA -0.325 58.526 59.018 -0.277 0.000 1.650 293 C CB 1.019 28.513 27.740 -0.410 0.000 2.257 293 C HN 0.617 nan 8.230 nan 0.000 0.505 294 V N 6.874 126.540 119.914 -0.414 0.000 2.370 294 V HA 0.536 4.657 4.120 0.000 0.000 0.283 294 V C -0.340 175.521 176.094 -0.389 0.000 1.023 294 V CA 0.009 62.148 62.300 -0.269 0.000 0.857 294 V CB 0.743 32.488 31.823 -0.130 0.000 0.985 294 V HN 0.803 nan 8.190 nan 0.000 0.443 295 F N 1.921 121.865 119.950 -0.010 0.000 2.594 295 F HA 0.745 5.272 4.527 0.000 0.000 0.335 295 F C 0.509 176.305 175.800 -0.007 0.000 1.058 295 F CA -0.634 57.360 58.000 -0.009 0.000 0.981 295 F CB 2.261 41.251 39.000 -0.017 0.000 1.289 295 F HN 0.392 nan 8.300 nan 0.000 0.490 296 T N -0.952 113.739 114.554 0.229 0.000 2.906 296 T HA 0.535 4.885 4.350 0.000 0.000 0.295 296 T C 0.394 175.151 174.700 0.096 0.000 1.061 296 T CA -0.276 61.895 62.100 0.118 0.000 1.000 296 T CB 1.520 70.432 68.868 0.074 0.000 1.103 296 T HN 0.751 nan 8.240 nan 0.000 0.486 297 G N 1.560 110.392 108.800 0.054 0.000 3.126 297 G HA2 0.216 4.176 3.960 0.000 0.000 0.224 297 G HA3 0.216 4.176 3.960 0.000 0.000 0.224 297 G C 0.166 175.081 174.900 0.025 0.000 1.142 297 G CA -0.226 44.890 45.100 0.027 0.000 0.759 297 G HN 0.739 nan 8.290 nan 0.000 0.550 298 E N 0.164 120.383 120.200 0.031 0.000 2.465 298 E HA 0.361 4.711 4.350 0.000 0.000 0.260 298 E C 1.290 177.904 176.600 0.025 0.000 0.980 298 E CA 0.783 57.197 56.400 0.024 0.000 0.927 298 E CB 0.583 30.297 29.700 0.022 0.000 0.934 298 E HN 0.258 nan 8.360 nan 0.000 0.459 299 G N 3.127 111.938 108.800 0.019 0.000 2.213 299 G HA2 -0.220 3.740 3.960 0.000 0.000 0.236 299 G HA3 -0.220 3.740 3.960 0.000 0.000 0.236 299 G C 0.179 175.090 174.900 0.018 0.000 0.991 299 G CA -0.399 44.713 45.100 0.019 0.000 0.629 299 G HN 0.362 nan 8.290 nan 0.000 0.517 300 R N 0.119 120.628 120.500 0.014 0.000 2.540 300 R HA 0.672 5.012 4.340 0.000 0.000 0.287 300 R C 0.858 177.160 176.300 0.004 0.000 0.980 300 R CA 0.096 56.201 56.100 0.007 0.000 0.966 300 R CB 1.162 31.462 30.300 -0.001 0.000 1.106 300 R HN 0.119 nan 8.270 nan 0.000 0.480 301 T N 0.469 115.024 114.554 0.002 0.000 3.037 301 T HA 0.111 4.461 4.350 0.000 0.000 0.252 301 T C -0.090 174.610 174.700 -0.000 0.000 1.073 301 T CA 0.853 62.953 62.100 0.002 0.000 1.091 301 T CB 0.442 69.311 68.868 0.002 0.000 0.935 301 T HN 0.504 nan 8.240 nan 0.000 0.488 302 E N 0.194 120.391 120.200 -0.004 0.000 2.393 302 E HA 0.704 5.054 4.350 0.000 0.000 0.265 302 E C -0.862 175.733 176.600 -0.009 0.000 0.941 302 E CA -1.146 55.252 56.400 -0.003 0.000 0.801 302 E CB 1.713 31.414 29.700 0.001 0.000 1.313 302 E HN 0.207 nan 8.360 nan 0.000 0.435 303 A N 0.714 123.533 122.820 -0.002 0.000 2.445 303 A HA 0.340 4.660 4.320 0.000 0.000 0.242 303 A C -0.228 177.339 177.584 -0.028 0.000 1.075 303 A CA 0.123 52.155 52.037 -0.008 0.000 0.777 303 A CB 0.185 19.192 19.000 0.011 0.000 1.013 303 A HN 0.428 nan 8.150 nan 0.000 0.493 304 T N 2.096 116.606 114.554 -0.074 0.000 2.792 304 T HA 0.599 4.949 4.350 0.000 0.000 0.280 304 T C -0.312 174.286 174.700 -0.170 0.000 0.990 304 T CA -0.238 61.762 62.100 -0.167 0.000 0.960 304 T CB 0.812 69.568 68.868 -0.187 0.000 0.939 304 T HN 0.922 nan 8.240 nan 0.000 0.439 305 H N 0.921 119.918 119.070 -0.121 0.000 2.896 305 H HA 0.698 5.254 4.556 0.000 0.000 0.318 305 H C -0.404 174.839 175.328 -0.141 0.000 1.409 305 H CA -1.449 54.521 56.048 -0.130 0.000 1.328 305 H CB 0.437 30.149 29.762 -0.083 0.000 1.940 305 H HN 0.276 nan 8.280 nan 0.000 0.665 306 I N 1.195 121.821 120.570 0.094 0.000 2.556 306 I HA 0.450 4.620 4.170 0.000 0.000 0.284 306 I C 0.996 177.189 176.117 0.127 0.000 1.114 306 I CA 1.022 62.333 61.300 0.018 0.000 1.418 306 I CB 0.126 38.139 38.000 0.021 0.000 1.394 306 I HN 0.959 nan 8.210 nan 0.000 0.552 307 G N 3.556 112.361 108.800 0.008 0.000 2.441 307 G HA2 0.402 4.362 3.960 0.000 0.000 0.294 307 G HA3 0.402 4.362 3.960 0.000 0.000 0.294 307 G C 0.153 175.100 174.900 0.079 0.000 1.393 307 G CA -0.157 44.980 45.100 0.063 0.000 0.796 307 G HN 0.661 nan 8.290 nan 0.000 0.494 308 G N -0.889 107.965 108.800 0.090 0.000 3.042 308 G HA2 0.416 4.376 3.960 0.000 0.000 0.212 308 G HA3 0.416 4.376 3.960 0.000 0.000 0.212 308 G C 0.874 175.818 174.900 0.074 0.000 1.166 308 G CA 1.469 46.638 45.100 0.115 0.000 0.767 308 G HN 1.215 nan 8.290 nan 0.000 0.546 309 T N -2.657 111.924 114.554 0.045 0.000 2.936 309 T HA 0.418 4.768 4.350 0.000 0.000 0.282 309 T C 1.816 176.476 174.700 -0.067 0.000 1.003 309 T CA 0.493 62.569 62.100 -0.040 0.000 1.005 309 T CB 1.624 70.466 68.868 -0.042 0.000 1.097 309 T HN 0.119 nan 8.240 nan 0.000 0.532 310 S N 0.268 115.873 115.700 -0.159 0.000 2.442 310 S HA -0.109 4.361 4.470 0.000 0.000 0.236 310 S C 1.930 176.479 174.600 -0.085 0.000 1.007 310 S CA 0.950 59.026 58.200 -0.207 0.000 0.965 310 S CB -0.993 62.080 63.200 -0.211 0.000 0.773 310 S HN 0.983 nan 8.310 nan 0.000 0.504 311 S N 0.505 116.168 115.700 -0.062 0.000 2.593 311 S HA 0.177 4.647 4.470 0.000 0.000 0.217 311 S C 0.055 174.591 174.600 -0.107 0.000 0.966 311 S CA -0.471 57.691 58.200 -0.063 0.000 0.914 311 S CB -0.163 63.000 63.200 -0.061 0.000 0.776 311 S HN 0.427 nan 8.310 nan 0.000 0.523 312 D N 0.898 121.253 120.400 -0.076 0.000 2.442 312 D HA 0.558 5.198 4.640 0.000 0.000 0.254 312 D C -0.127 176.135 176.300 -0.062 0.000 1.069 312 D CA -0.419 53.474 54.000 -0.179 0.000 1.017 312 D CB 1.004 41.701 40.800 -0.172 0.000 1.172 312 D HN 0.085 nan 8.370 nan 0.000 0.561 313 E N -0.074 119.969 120.200 -0.261 0.000 2.355 313 E HA 0.599 4.949 4.350 0.000 0.000 0.261 313 E C -0.636 175.677 176.600 -0.478 0.000 0.943 313 E CA -0.712 55.441 56.400 -0.413 0.000 0.806 313 E CB 2.426 31.816 29.700 -0.517 0.000 1.286 313 E HN 0.325 nan 8.360 nan 0.000 0.424 314 M N 0.464 119.785 119.600 -0.464 0.000 2.470 314 M HA 0.330 4.810 4.480 0.000 0.000 0.285 314 M C -1.252 175.078 176.300 0.050 0.000 1.213 314 M CA -0.731 54.442 55.300 -0.211 0.000 0.901 314 M CB 2.627 35.097 32.600 -0.218 0.000 1.718 314 M HN 0.522 nan 8.290 nan 0.000 0.469 315 C N 2.995 122.375 119.300 0.133 0.000 2.534 315 C HA 0.610 5.070 4.460 0.000 0.000 0.309 315 C C -1.363 173.686 174.990 0.098 0.000 1.072 315 C CA -0.397 58.730 59.018 0.182 0.000 1.441 315 C CB -0.689 27.217 27.740 0.277 0.000 1.906 315 C HN 0.964 nan 8.230 nan 0.000 0.429 316 N N 3.738 122.496 118.700 0.096 0.000 2.258 316 N HA 0.716 5.456 4.740 0.000 0.000 0.299 316 N C -1.534 174.006 175.510 0.050 0.000 1.047 316 N CA -0.658 52.413 53.050 0.035 0.000 0.814 316 N CB 2.094 40.632 38.487 0.084 0.000 1.413 316 N HN 0.542 nan 8.380 nan 0.000 0.478 317 L N 2.768 123.977 121.223 -0.023 0.000 2.406 317 L HA 0.453 4.793 4.340 0.000 0.000 0.270 317 L C -1.878 175.029 176.870 0.061 0.000 0.982 317 L CA -0.605 54.291 54.840 0.092 0.000 0.843 317 L CB 0.469 42.588 42.059 0.101 0.000 1.225 317 L HN 0.487 nan 8.230 nan 0.000 0.412 318 Y N 5.793 126.231 120.300 0.229 0.000 2.367 318 Y HA 0.529 5.079 4.550 -0.000 0.000 0.342 318 Y C 0.107 176.242 175.900 0.392 0.000 0.979 318 Y CA -0.285 58.004 58.100 0.314 0.000 1.161 318 Y CB 1.188 39.828 38.460 0.300 0.000 1.155 318 Y HN 0.427 nan 8.280 nan 0.000 0.503 319 I N 5.303 126.171 120.570 0.497 0.000 2.328 319 I HA 0.273 4.443 4.170 0.000 0.000 0.287 319 I C -0.296 176.031 176.117 0.351 0.000 1.012 319 I CA -0.410 61.131 61.300 0.402 0.000 1.195 319 I CB 0.959 39.142 38.000 0.305 0.000 1.350 319 I HN 0.553 nan 8.210 nan 0.000 0.464 320 M N 8.471 128.153 119.600 0.137 0.000 2.188 320 M HA 0.383 4.863 4.480 0.000 0.000 0.357 320 M C -1.342 174.727 176.300 -0.384 0.000 1.204 320 M CA -0.258 54.891 55.300 -0.252 0.000 1.095 320 M CB 0.750 32.967 32.600 -0.640 0.000 1.604 320 M HN 0.538 nan 8.290 nan 0.000 0.464 321 Y N 3.473 123.699 120.300 -0.123 0.000 2.669 321 Y HA 0.771 5.321 4.550 -0.000 0.000 0.335 321 Y C -1.873 174.260 175.900 0.389 0.000 1.116 321 Y CA -1.604 56.543 58.100 0.079 0.000 1.081 321 Y CB 0.650 39.161 38.460 0.086 0.000 1.297 321 Y HN 0.642 nan 8.280 nan 0.000 0.484 322 Y N 0.096 120.837 120.300 0.735 0.000 2.536 322 Y HA 0.905 5.455 4.550 -0.000 0.000 0.347 322 Y C -1.271 174.920 175.900 0.484 0.000 1.000 322 Y CA -2.626 55.771 58.100 0.495 0.000 1.051 322 Y CB 1.906 40.512 38.460 0.244 0.000 1.259 322 Y HN 0.756 nan 8.280 nan 0.000 0.468 323 M N 2.090 122.065 119.600 0.625 0.000 2.531 323 M HA 0.296 4.776 4.480 0.000 0.000 0.286 323 M C -1.034 175.485 176.300 0.364 0.000 1.232 323 M CA -1.021 54.562 55.300 0.472 0.000 0.877 323 M CB 2.559 35.403 32.600 0.406 0.000 1.726 323 M HN 0.659 nan 8.290 nan 0.000 0.463 324 E N 0.792 121.170 120.200 0.297 0.000 2.442 324 E HA 0.046 4.396 4.350 0.000 0.000 0.262 324 E C 0.672 177.280 176.600 0.013 0.000 1.004 324 E CA 0.186 56.648 56.400 0.104 0.000 0.928 324 E CB 0.794 30.506 29.700 0.019 0.000 0.937 324 E HN 0.822 nan 8.360 nan 0.000 0.446 325 A N 4.729 127.521 122.820 -0.047 0.000 1.892 325 A HA -0.283 4.037 4.320 0.000 0.000 0.218 325 A C 1.837 179.366 177.584 -0.091 0.000 1.188 325 A CA 2.340 54.355 52.037 -0.037 0.000 0.631 325 A CB -0.454 18.509 19.000 -0.063 0.000 0.822 325 A HN 0.679 nan 8.150 nan 0.000 0.447 326 K N -2.356 117.882 120.400 -0.269 0.000 2.504 326 K HA -0.062 4.258 4.320 0.000 0.000 0.195 326 K C 0.661 177.076 176.600 -0.309 0.000 1.036 326 K CA 1.239 57.331 56.287 -0.325 0.000 0.984 326 K CB -0.235 31.997 32.500 -0.448 0.000 0.788 326 K HN 0.516 nan 8.250 nan 0.000 0.488 327 Y N 0.764 120.973 120.300 -0.152 0.000 2.445 327 Y HA 0.406 4.956 4.550 -0.000 0.000 0.247 327 Y C 0.830 176.742 175.900 0.020 0.000 1.129 327 Y CA -1.306 56.646 58.100 -0.247 0.000 1.251 327 Y CB 0.095 38.246 38.460 -0.515 0.000 1.176 327 Y HN 0.078 nan 8.280 nan 0.000 0.522 328 A N 2.110 125.047 122.820 0.196 0.000 2.462 328 A HA 0.548 4.868 4.320 0.000 0.000 0.243 328 A C -0.105 177.592 177.584 0.189 0.000 1.076 328 A CA -0.236 51.941 52.037 0.232 0.000 0.773 328 A CB -0.285 18.851 19.000 0.226 0.000 1.010 328 A HN 0.431 nan 8.150 nan 0.000 0.493 329 L N -0.129 121.221 121.223 0.210 0.000 2.388 329 L HA 0.671 5.011 4.340 0.000 0.000 0.264 329 L C 0.293 177.254 176.870 0.152 0.000 0.998 329 L CA -0.707 54.184 54.840 0.085 0.000 0.817 329 L CB 2.059 44.127 42.059 0.015 0.000 1.338 329 L HN 0.417 nan 8.230 nan 0.000 0.414 330 S N 1.362 117.027 115.700 -0.058 0.000 2.496 330 S HA 0.310 4.780 4.470 0.000 0.000 0.224 330 S C -0.311 174.452 174.600 0.272 0.000 0.996 330 S CA 0.421 58.688 58.200 0.111 0.000 0.927 330 S CB -0.464 62.855 63.200 0.199 0.000 0.774 330 S HN 0.614 nan 8.310 nan 0.000 0.524 331 F N -0.946 119.178 119.950 0.289 0.000 2.688 331 F HA 0.739 5.266 4.527 -0.000 0.000 0.308 331 F C -1.111 174.784 175.800 0.157 0.000 1.117 331 F CA -1.455 56.693 58.000 0.247 0.000 0.976 331 F CB 0.775 39.882 39.000 0.179 0.000 1.291 331 F HN -0.240 nan 8.300 nan 0.000 0.439 332 M N 1.528 121.287 119.600 0.264 0.000 2.575 332 M HA 0.750 5.230 4.480 0.000 0.000 0.284 332 M C -1.351 174.749 176.300 -0.334 0.000 1.253 332 M CA -0.510 54.728 55.300 -0.103 0.000 0.861 332 M CB 3.277 35.683 32.600 -0.323 0.000 1.733 332 M HN 0.786 nan 8.290 nan 0.000 0.462 333 T N 0.309 114.644 114.554 -0.366 0.000 2.916 333 T HA 0.495 4.845 4.350 0.000 0.000 0.305 333 T C -1.941 172.649 174.700 -0.182 0.000 1.119 333 T CA -0.615 61.331 62.100 -0.257 0.000 1.008 333 T CB 1.994 70.829 68.868 -0.055 0.000 1.129 333 T HN 0.825 nan 8.240 nan 0.000 0.480 334 C N 2.993 122.284 119.300 -0.014 0.000 2.397 334 C HA 0.731 5.191 4.460 0.000 0.000 0.325 334 C C 1.160 176.204 174.990 0.089 0.000 1.201 334 C CA -0.200 58.885 59.018 0.111 0.000 1.377 334 C CB -0.212 27.709 27.740 0.303 0.000 2.038 334 C HN 1.091 nan 8.230 nan 0.000 0.457 335 T N 1.137 115.729 114.554 0.063 0.000 3.145 335 T HA 0.350 4.700 4.350 0.000 0.000 0.281 335 T C 0.136 174.866 174.700 0.050 0.000 1.003 335 T CA -0.216 61.915 62.100 0.050 0.000 0.901 335 T CB -0.151 68.735 68.868 0.031 0.000 1.112 335 T HN 0.751 nan 8.240 nan 0.000 0.535 336 K N 1.003 121.441 120.400 0.063 0.000 2.312 336 K HA 0.638 4.958 4.320 0.000 0.000 0.236 336 K C -0.970 175.673 176.600 0.073 0.000 1.079 336 K CA -1.119 55.201 56.287 0.055 0.000 0.900 336 K CB 0.736 33.264 32.500 0.048 0.000 1.297 336 K HN -0.058 nan 8.250 nan 0.000 0.498 337 N N 1.027 119.765 118.700 0.064 0.000 2.707 337 N HA 0.064 4.804 4.740 0.000 0.000 0.249 337 N C 0.105 175.667 175.510 0.087 0.000 1.299 337 N CA -0.345 52.757 53.050 0.087 0.000 0.769 337 N CB 0.916 39.421 38.487 0.030 0.000 1.236 337 N HN 0.468 nan 8.380 nan 0.000 0.524 338 V N 0.066 120.034 119.914 0.090 0.000 2.515 338 V HA 0.292 4.412 4.120 0.000 0.000 0.250 338 V C 0.987 177.125 176.094 0.073 0.000 1.058 338 V CA 1.559 63.898 62.300 0.064 0.000 1.064 338 V CB -0.583 31.265 31.823 0.042 0.000 0.675 338 V HN 0.506 nan 8.190 nan 0.000 0.461 339 A N 0.416 123.305 122.820 0.114 0.000 3.165 339 A HA 0.693 5.013 4.320 0.000 0.000 0.331 339 A C -1.193 176.529 177.584 0.229 0.000 1.034 339 A CA -1.089 51.018 52.037 0.116 0.000 0.906 339 A CB 0.295 19.325 19.000 0.050 0.000 1.054 339 A HN 0.421 nan 8.150 nan 0.000 0.484 340 P HA -0.194 nan 4.420 nan 0.000 0.216 340 P C 0.645 178.109 177.300 0.272 0.000 1.154 340 P CA 1.388 64.610 63.100 0.204 0.000 0.865 340 P CB 0.261 32.011 31.700 0.084 0.000 0.789 341 D N -1.398 119.112 120.400 0.184 0.000 2.264 341 D HA -0.104 4.536 4.640 0.000 0.000 0.208 341 D C 1.749 178.165 176.300 0.193 0.000 0.966 341 D CA 0.686 54.781 54.000 0.159 0.000 0.864 341 D CB -0.577 40.279 40.800 0.093 0.000 0.933 341 D HN 0.233 nan 8.370 nan 0.000 0.499 342 M N -0.239 119.487 119.600 0.210 0.000 2.267 342 M HA -0.173 4.307 4.480 0.000 0.000 0.263 342 M C 1.117 177.571 176.300 0.256 0.000 1.063 342 M CA 1.183 56.576 55.300 0.156 0.000 1.090 342 M CB -0.153 32.441 32.600 -0.010 0.000 1.392 342 M HN -0.162 nan 8.290 nan 0.000 0.422 343 F N 0.380 120.465 119.950 0.224 0.000 2.641 343 F HA -0.039 4.488 4.527 -0.000 0.000 0.298 343 F C 2.081 177.882 175.800 0.001 0.000 1.146 343 F CA 0.888 58.987 58.000 0.165 0.000 1.464 343 F CB -0.503 38.563 39.000 0.110 0.000 1.101 343 F HN 0.146 nan 8.300 nan 0.000 0.585 344 R N -0.462 120.132 120.500 0.158 0.000 2.237 344 R HA -0.066 4.274 4.340 0.000 0.000 0.219 344 R C 1.568 177.838 176.300 -0.050 0.000 1.080 344 R CA 1.583 57.711 56.100 0.047 0.000 0.995 344 R CB -0.518 29.813 30.300 0.052 0.000 0.875 344 R HN 0.306 nan 8.270 nan 0.000 0.462 345 T N -2.427 112.081 114.554 -0.077 0.000 3.129 345 T HA 0.249 4.599 4.350 0.000 0.000 0.267 345 T C 0.629 174.831 174.700 -0.831 0.000 1.018 345 T CA -0.411 61.551 62.100 -0.230 0.000 0.903 345 T CB 0.007 68.890 68.868 0.025 0.000 1.067 345 T HN 0.050 nan 8.240 nan 0.000 0.549 346 I N 3.070 123.012 120.570 -1.048 0.000 2.710 346 I HA 0.220 4.390 4.170 0.000 0.000 0.286 346 I C -2.156 173.320 176.117 -1.070 0.000 1.181 346 I CA -2.208 58.017 61.300 -1.792 0.000 1.430 346 I CB 0.912 38.282 38.000 -1.049 0.000 1.367 346 I HN 0.033 nan 8.210 nan 0.000 0.577 347 P HA -0.020 nan 4.420 nan 0.000 0.266 347 P C 0.025 177.131 177.300 -0.323 0.000 1.193 347 P CA 0.079 62.854 63.100 -0.541 0.000 0.770 347 P CB 0.748 32.205 31.700 -0.404 0.000 0.836 348 A N 3.589 126.286 122.820 -0.206 0.000 1.978 348 A HA -0.236 4.084 4.320 0.000 0.000 0.220 348 A C 1.848 179.384 177.584 -0.080 0.000 1.170 348 A CA 1.854 53.813 52.037 -0.129 0.000 0.636 348 A CB -1.058 17.884 19.000 -0.097 0.000 0.810 348 A HN 0.750 nan 8.150 nan 0.000 0.448 349 E N -0.041 120.127 120.200 -0.054 0.000 2.265 349 E HA -0.052 4.298 4.350 0.000 0.000 0.196 349 E C 1.767 178.372 176.600 0.008 0.000 0.996 349 E CA 0.949 57.342 56.400 -0.012 0.000 0.832 349 E CB -0.453 29.257 29.700 0.016 0.000 0.756 349 E HN 0.503 nan 8.360 nan 0.000 0.491 350 A N 1.574 124.406 122.820 0.019 0.000 2.125 350 A HA -0.118 4.202 4.320 0.000 0.000 0.219 350 A C 1.576 179.164 177.584 0.006 0.000 1.156 350 A CA 1.170 53.241 52.037 0.058 0.000 0.671 350 A CB -0.255 18.784 19.000 0.065 0.000 0.794 350 A HN 0.273 nan 8.150 nan 0.000 0.459 351 N N -0.658 118.027 118.700 -0.024 0.000 2.171 351 N HA 0.158 4.898 4.740 0.000 0.000 0.212 351 N C -0.503 174.989 175.510 -0.030 0.000 1.184 351 N CA -0.025 53.007 53.050 -0.029 0.000 0.888 351 N CB 0.825 39.291 38.487 -0.036 0.000 1.038 351 N HN 0.230 nan 8.380 nan 0.000 0.517 352 I N 2.854 123.407 120.570 -0.028 0.000 2.315 352 I HA 0.350 4.520 4.170 0.000 0.000 0.291 352 I C -2.141 173.959 176.117 -0.028 0.000 1.006 352 I CA -2.957 58.326 61.300 -0.027 0.000 1.265 352 I CB 0.464 38.449 38.000 -0.026 0.000 1.387 352 I HN -0.321 nan 8.210 nan 0.000 0.475 353 P HA 0.188 nan 4.420 nan 0.000 0.267 353 P C -0.131 177.152 177.300 -0.030 0.000 1.200 353 P CA -0.076 63.006 63.100 -0.030 0.000 0.772 353 P CB 0.608 32.293 31.700 -0.025 0.000 0.855 354 I N 4.876 125.426 120.570 -0.034 0.000 2.396 354 I HA 0.158 4.328 4.170 0.000 0.000 0.289 354 I C -1.423 174.676 176.117 -0.030 0.000 1.056 354 I CA -1.931 59.348 61.300 -0.035 0.000 1.365 354 I CB 0.522 38.495 38.000 -0.046 0.000 1.407 354 I HN 0.250 nan 8.210 nan 0.000 0.509 355 P HA 0.071 nan 4.420 nan 0.000 0.268 355 P C -0.081 177.205 177.300 -0.022 0.000 1.204 355 P CA -0.185 62.902 63.100 -0.021 0.000 0.768 355 P CB 0.830 32.520 31.700 -0.017 0.000 0.842 356 V N 0.000 119.903 119.914 -0.019 0.000 2.409 356 V HA 0.000 4.120 4.120 0.000 0.000 0.244 356 V CA 0.000 62.289 62.300 -0.018 0.000 1.235 356 V CB 0.000 31.814 31.823 -0.014 0.000 1.184 356 V HN 0.000 nan 8.190 nan 0.000 0.556