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 1opm_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 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 0.000 175.503 175.510 -0.011 0.000 1.280 45 N CA 0.000 53.034 53.050 -0.026 0.000 0.885 45 N CB 0.000 38.450 38.487 -0.062 0.000 1.341 46 E N 1.023 121.212 120.200 -0.019 0.000 2.529 46 E HA 0.039 4.389 4.350 0.000 0.000 0.259 46 E C 0.066 176.659 176.600 -0.013 0.000 0.966 46 E CA 0.318 56.710 56.400 -0.014 0.000 0.937 46 E CB -0.082 29.606 29.700 -0.020 0.000 0.923 46 E HN 0.391 nan 8.360 nan 0.000 0.468 47 c N 3.657 122.253 118.600 -0.006 0.000 2.644 47 c HA 0.089 4.659 4.570 0.000 0.000 0.417 47 c C 2.436 176.521 174.090 -0.009 0.000 1.304 47 c CA -0.602 55.723 56.329 -0.007 0.000 2.035 47 c CB -0.579 41.929 42.510 -0.004 0.000 2.673 47 c HN 0.733 nan 8.230 nan 0.000 0.602 48 L N 2.445 123.662 121.223 -0.010 0.000 2.109 48 L HA 0.138 4.478 4.340 0.000 0.000 0.207 48 L C 1.892 178.758 176.870 -0.007 0.000 1.086 48 L CA 1.371 56.206 54.840 -0.009 0.000 0.760 48 L CB -1.244 40.810 42.059 -0.008 0.000 0.910 48 L HN 1.142 nan 8.230 nan 0.000 0.437 49 G N 0.705 109.502 108.800 -0.005 0.000 2.528 49 G HA2 -0.423 3.537 3.960 0.000 0.000 0.262 49 G HA3 -0.423 3.537 3.960 0.000 0.000 0.262 49 G C 0.833 175.731 174.900 -0.004 0.000 1.200 49 G CA 0.684 45.782 45.100 -0.004 0.000 0.951 49 G HN 0.320 nan 8.290 nan 0.000 0.566 50 T N -0.251 114.300 114.554 -0.004 0.000 2.869 50 T HA -0.075 4.275 4.350 0.000 0.000 0.270 50 T C 2.476 177.172 174.700 -0.007 0.000 1.082 50 T CA 2.644 64.741 62.100 -0.005 0.000 1.123 50 T CB -0.491 68.373 68.868 -0.006 0.000 0.856 50 T HN 1.524 nan 8.240 nan 0.000 0.499 51 I N -1.553 119.013 120.570 -0.008 0.000 3.419 51 I HA 0.510 4.681 4.170 0.000 0.000 0.286 51 I C 1.264 177.376 176.117 -0.009 0.000 1.268 51 I CA 0.015 61.309 61.300 -0.010 0.000 1.414 51 I CB -1.016 36.977 38.000 -0.011 0.000 1.074 51 I HN 0.466 nan 8.210 nan 0.000 0.457 52 G N 2.556 111.353 108.800 -0.006 0.000 2.828 52 G HA2 -0.202 3.758 3.960 0.000 0.000 0.463 52 G HA3 -0.202 3.758 3.960 0.000 0.000 0.463 52 G C -1.981 172.919 174.900 0.001 0.000 1.394 52 G CA -0.117 44.981 45.100 -0.003 0.000 0.862 52 G HN 0.219 nan 8.290 nan 0.000 0.540 53 P HA 0.227 nan 4.420 nan 0.000 0.251 53 P C 0.350 177.672 177.300 0.037 0.000 1.223 53 P CA 0.525 63.638 63.100 0.022 0.000 0.796 53 P CB 0.418 32.141 31.700 0.037 0.000 1.068 54 V N 0.803 120.729 119.914 0.020 0.000 2.370 54 V HA 0.291 4.411 4.120 0.000 0.000 0.283 54 V C 0.092 176.200 176.094 0.024 0.000 1.023 54 V CA -0.019 62.299 62.300 0.031 0.000 0.857 54 V CB 1.577 33.359 31.823 -0.069 0.000 0.985 54 V HN -0.055 nan 8.190 nan 0.000 0.443 55 T N 7.687 122.281 114.554 0.068 0.000 2.791 55 T HA 0.410 4.760 4.350 0.000 0.000 0.288 55 T C -2.707 172.036 174.700 0.072 0.000 0.999 55 T CA -1.288 60.834 62.100 0.036 0.000 0.952 55 T CB 1.677 70.548 68.868 0.004 0.000 0.938 55 T HN 0.373 nan 8.240 nan 0.000 0.444 56 P HA 0.285 nan 4.420 nan 0.000 0.271 56 P C 0.191 177.513 177.300 0.037 0.000 1.220 56 P CA -0.251 62.886 63.100 0.062 0.000 0.768 56 P CB 0.803 32.514 31.700 0.019 0.000 0.848 57 L N 1.786 123.037 121.223 0.046 0.000 2.467 57 L HA 0.263 4.603 4.340 0.000 0.000 0.213 57 L C 0.735 177.613 176.870 0.013 0.000 1.053 57 L CA 0.611 55.444 54.840 -0.010 0.000 0.847 57 L CB -0.025 41.978 42.059 -0.093 0.000 1.075 57 L HN 0.500 nan 8.230 nan 0.000 0.479 58 D N -3.509 116.917 120.400 0.043 0.000 3.024 58 D HA 0.202 4.842 4.640 0.000 0.000 0.354 58 D C 0.608 176.943 176.300 0.057 0.000 1.431 58 D CA 0.005 54.029 54.000 0.040 0.000 0.842 58 D CB 0.551 41.370 40.800 0.033 0.000 1.437 58 D HN -0.143 nan 8.370 nan 0.000 0.507 59 A N -0.143 122.704 122.820 0.046 0.000 1.903 59 A HA -0.098 4.222 4.320 0.000 0.000 0.219 59 A C 1.905 179.534 177.584 0.075 0.000 1.191 59 A CA 3.040 55.107 52.037 0.049 0.000 0.638 59 A CB -1.125 17.895 19.000 0.034 0.000 0.823 59 A HN 0.948 nan 8.150 nan 0.000 0.451 60 S N -1.681 114.069 115.700 0.085 0.000 2.578 60 S HA 0.350 4.820 4.470 0.000 0.000 0.231 60 S C -0.603 174.086 174.600 0.148 0.000 0.994 60 S CA -0.280 57.986 58.200 0.111 0.000 0.956 60 S CB 0.049 63.295 63.200 0.077 0.000 0.870 60 S HN 0.378 nan 8.310 nan 0.000 0.494 61 D N 1.065 121.561 120.400 0.159 0.000 2.527 61 D HA 0.758 5.398 4.640 0.000 0.000 0.233 61 D C -0.840 175.583 176.300 0.206 0.000 1.063 61 D CA -0.443 53.645 54.000 0.145 0.000 0.880 61 D CB 1.806 42.702 40.800 0.160 0.000 1.457 61 D HN 0.320 nan 8.370 nan 0.000 0.475 62 F N -1.122 118.838 119.950 0.017 0.000 2.703 62 F HA 0.781 5.308 4.527 0.000 0.000 0.308 62 F C -1.646 174.105 175.800 -0.082 0.000 1.126 62 F CA -1.429 56.543 58.000 -0.047 0.000 0.959 62 F CB 0.814 39.806 39.000 -0.013 0.000 1.297 62 F HN 0.341 nan 8.300 nan 0.000 0.441 63 A N 2.724 125.561 122.820 0.028 0.000 2.305 63 A HA 0.769 5.089 4.320 0.000 0.000 0.322 63 A C -1.662 175.993 177.584 0.120 0.000 1.187 63 A CA -0.696 51.303 52.037 -0.063 0.000 0.825 63 A CB 1.289 20.216 19.000 -0.122 0.000 1.164 63 A HN 1.117 nan 8.150 nan 0.000 0.498 64 L N 1.994 123.257 121.223 0.067 0.000 2.325 64 L HA 0.588 4.929 4.340 0.000 0.000 0.281 64 L C -1.231 175.642 176.870 0.005 0.000 1.004 64 L CA -0.235 54.683 54.840 0.129 0.000 0.823 64 L CB 1.581 43.784 42.059 0.239 0.000 1.236 64 L HN 0.627 nan 8.230 nan 0.000 0.415 65 D N 5.185 125.592 120.400 0.012 0.000 2.295 65 D HA 0.447 5.087 4.640 0.000 0.000 0.248 65 D C -0.521 175.772 176.300 -0.011 0.000 1.154 65 D CA 0.499 54.483 54.000 -0.025 0.000 0.857 65 D CB 1.026 41.814 40.800 -0.020 0.000 1.117 65 D HN 0.456 nan 8.370 nan 0.000 0.468 66 I N 4.425 124.970 120.570 -0.042 0.000 2.428 66 I HA 0.354 4.524 4.170 0.000 0.000 0.279 66 I C -0.115 175.987 176.117 -0.025 0.000 1.040 66 I CA -0.757 60.535 61.300 -0.013 0.000 1.171 66 I CB 0.240 38.215 38.000 -0.041 0.000 1.312 66 I HN 0.039 nan 8.210 nan 0.000 0.470 67 R N 5.404 125.897 120.500 -0.011 0.000 2.854 67 R HA 0.611 4.951 4.340 0.000 0.000 0.271 67 R C -0.466 175.817 176.300 -0.027 0.000 0.996 67 R CA -1.246 54.839 56.100 -0.026 0.000 0.961 67 R CB 1.495 31.780 30.300 -0.026 0.000 1.182 67 R HN 0.370 nan 8.270 nan 0.000 0.479 68 M N 3.446 123.019 119.600 -0.044 0.000 2.245 68 M HA 0.134 4.614 4.480 0.000 0.000 0.344 68 M C -1.653 174.579 176.300 -0.113 0.000 1.170 68 M CA -1.979 53.260 55.300 -0.102 0.000 1.135 68 M CB 0.264 32.808 32.600 -0.093 0.000 1.574 68 M HN 0.164 nan 8.290 nan 0.000 0.452 69 P HA 0.135 nan 4.420 nan 0.000 0.225 69 P C 0.276 177.495 177.300 -0.135 0.000 1.768 69 P CA 0.153 63.199 63.100 -0.091 0.000 0.943 69 P CB -0.635 31.054 31.700 -0.018 0.000 1.936 70 G N 0.909 109.632 108.800 -0.129 0.000 2.374 70 G HA2 -0.157 3.803 3.960 0.000 0.000 0.289 70 G HA3 -0.157 3.803 3.960 0.000 0.000 0.289 70 G C 0.008 174.769 174.900 -0.231 0.000 1.004 70 G CA -0.009 45.018 45.100 -0.121 0.000 1.292 70 G HN 0.529 nan 8.290 nan 0.000 0.502 71 V N -1.550 118.138 119.914 -0.376 0.000 2.973 71 V HA 0.970 5.090 4.120 0.000 0.000 0.314 71 V C 0.419 176.259 176.094 -0.424 0.000 1.066 71 V CA -0.228 61.705 62.300 -0.612 0.000 1.021 71 V CB 2.175 33.281 31.823 -1.195 0.000 1.076 71 V HN 0.659 nan 8.190 nan 0.000 0.462 72 T N 3.204 117.519 114.554 -0.397 0.000 3.038 72 T HA 0.458 4.808 4.350 0.000 0.000 0.344 72 T C -2.784 171.669 174.700 -0.411 0.000 1.054 72 T CA -0.699 61.164 62.100 -0.394 0.000 1.092 72 T CB 1.040 69.822 68.868 -0.143 0.000 1.031 72 T HN 0.714 nan 8.240 nan 0.000 0.482 73 P HA 0.211 nan 4.420 nan 0.000 0.264 73 P C 0.660 177.742 177.300 -0.363 0.000 1.193 73 P CA -0.329 62.422 63.100 -0.582 0.000 0.763 73 P CB 0.859 31.937 31.700 -1.036 0.000 0.810 74 K N 1.417 121.739 120.400 -0.130 0.000 2.287 74 K HA 0.142 4.462 4.320 0.000 0.000 0.199 74 K C 0.421 176.990 176.600 -0.051 0.000 1.061 74 K CA 0.837 57.090 56.287 -0.057 0.000 0.976 74 K CB 0.412 32.925 32.500 0.023 0.000 0.898 74 K HN 0.565 nan 8.250 nan 0.000 0.492 75 E N 0.627 120.791 120.200 -0.060 0.000 2.202 75 E HA 0.301 4.651 4.350 0.000 0.000 0.272 75 E C -0.558 176.007 176.600 -0.059 0.000 0.951 75 E CA -0.437 55.938 56.400 -0.042 0.000 0.813 75 E CB 1.798 31.477 29.700 -0.035 0.000 1.151 75 E HN -0.147 nan 8.360 nan 0.000 0.398 76 S N 1.095 116.780 115.700 -0.025 0.000 2.596 76 S HA -0.007 4.463 4.470 0.000 0.000 0.260 76 S C -0.067 174.526 174.600 -0.012 0.000 1.336 76 S CA -0.142 58.045 58.200 -0.022 0.000 0.993 76 S CB 0.116 63.322 63.200 0.010 0.000 0.923 76 S HN 0.716 nan 8.310 nan 0.000 0.567 77 D N 0.251 120.629 120.400 -0.036 0.000 2.751 77 D HA -0.125 4.515 4.640 0.000 0.000 0.233 77 D C -0.435 175.947 176.300 0.137 0.000 1.149 77 D CA 0.922 54.984 54.000 0.104 0.000 0.682 77 D CB -1.344 39.592 40.800 0.228 0.000 1.068 77 D HN 0.356 nan 8.370 nan 0.000 0.429 78 T N 0.305 114.833 114.554 -0.043 0.000 2.856 78 T HA 0.358 4.708 4.350 0.000 0.000 0.292 78 T C -0.041 174.630 174.700 -0.048 0.000 0.980 78 T CA -0.101 61.970 62.100 -0.047 0.000 1.091 78 T CB 0.540 69.223 68.868 -0.308 0.000 0.936 78 T HN -0.030 nan 8.240 nan 0.000 0.503 79 Y N 2.791 123.082 120.300 -0.015 0.000 2.388 79 Y HA 0.489 5.040 4.550 0.000 0.000 0.328 79 Y C -0.484 175.420 175.900 0.006 0.000 0.963 79 Y CA -1.062 57.067 58.100 0.047 0.000 1.240 79 Y CB 0.549 39.075 38.460 0.110 0.000 1.118 79 Y HN 0.495 nan 8.280 nan 0.000 0.484 80 F N 1.765 121.806 119.950 0.151 0.000 2.458 80 F HA 0.647 5.174 4.527 0.000 0.000 0.330 80 F C 0.082 175.772 175.800 -0.183 0.000 1.082 80 F CA -1.484 56.495 58.000 -0.035 0.000 0.995 80 F CB 1.293 40.285 39.000 -0.014 0.000 1.170 80 F HN 0.341 nan 8.300 nan 0.000 0.478 81 c N 3.327 121.779 118.600 -0.247 0.000 2.802 81 c HA 0.907 5.477 4.570 0.000 0.000 0.307 81 c C -0.532 173.033 174.090 -0.874 0.000 1.222 81 c CA -0.600 55.322 56.329 -0.678 0.000 1.580 81 c CB 1.316 43.063 42.510 -1.273 0.000 2.119 81 c HN 0.808 nan 8.230 nan 0.000 0.479 82 M N 1.188 120.432 119.600 -0.594 0.000 2.732 82 M HA 0.774 5.254 4.480 0.000 0.000 0.272 82 M C -0.634 175.731 176.300 0.108 0.000 1.203 82 M CA -0.302 54.892 55.300 -0.176 0.000 0.841 82 M CB 1.300 33.903 32.600 0.005 0.000 1.685 82 M HN 0.605 nan 8.290 nan 0.000 0.492 83 S N 0.731 116.632 115.700 0.335 0.000 2.627 83 S HA 0.969 5.439 4.470 0.000 0.000 0.283 83 S C -1.024 173.793 174.600 0.362 0.000 1.127 83 S CA -0.836 57.599 58.200 0.392 0.000 0.863 83 S CB 1.919 65.399 63.200 0.466 0.000 1.121 83 S HN 0.853 nan 8.310 nan 0.000 0.479 84 M N 2.106 121.947 119.600 0.401 0.000 2.267 84 M HA 0.452 4.932 4.480 0.000 0.000 0.289 84 M C -0.518 175.916 176.300 0.223 0.000 1.043 84 M CA -0.411 55.072 55.300 0.306 0.000 0.928 84 M CB 2.043 34.820 32.600 0.296 0.000 1.613 84 M HN 0.982 nan 8.290 nan 0.000 0.450 85 R N 1.799 122.320 120.500 0.035 0.000 2.594 85 R HA 0.510 4.850 4.340 0.000 0.000 0.272 85 R C -1.033 175.150 176.300 -0.196 0.000 1.074 85 R CA -0.121 55.728 56.100 -0.419 0.000 1.105 85 R CB 0.491 30.575 30.300 -0.360 0.000 1.008 85 R HN 0.701 nan 8.270 nan 0.000 0.472 86 L N 6.541 127.596 121.223 -0.280 0.000 2.461 86 L HA 0.207 4.547 4.340 0.000 0.000 0.272 86 L C -1.088 175.746 176.870 -0.059 0.000 1.197 86 L CA -0.966 53.809 54.840 -0.107 0.000 0.836 86 L CB 1.002 42.959 42.059 -0.169 0.000 1.105 86 L HN 0.791 nan 8.230 nan 0.000 0.477 87 P HA -0.044 nan 4.420 nan 0.000 0.222 87 P C -0.102 177.157 177.300 -0.069 0.000 1.153 87 P CA 0.699 63.765 63.100 -0.058 0.000 0.798 87 P CB 0.095 31.712 31.700 -0.139 0.000 0.796 88 V N -2.426 117.482 119.914 -0.011 0.000 2.630 88 V HA 0.427 4.548 4.120 0.000 0.000 0.305 88 V C 0.938 177.022 176.094 -0.016 0.000 1.046 88 V CA -0.513 61.785 62.300 -0.004 0.000 0.934 88 V CB 1.584 33.449 31.823 0.071 0.000 1.003 88 V HN -0.261 nan 8.190 nan 0.000 0.451 89 D N 1.654 122.041 120.400 -0.022 0.000 2.240 89 D HA -0.008 4.632 4.640 0.000 0.000 0.206 89 D C 1.005 177.293 176.300 -0.019 0.000 0.963 89 D CA 1.007 54.989 54.000 -0.031 0.000 0.863 89 D CB 0.304 41.088 40.800 -0.026 0.000 0.973 89 D HN 0.939 nan 8.370 nan 0.000 0.501 90 E N 0.398 120.598 120.200 -0.001 0.000 2.391 90 E HA 0.001 4.351 4.350 0.000 0.000 0.255 90 E C 0.014 176.606 176.600 -0.012 0.000 1.187 90 E CA -0.699 55.703 56.400 0.004 0.000 0.941 90 E CB 0.458 30.172 29.700 0.024 0.000 1.010 90 E HN 0.123 nan 8.360 nan 0.000 0.458 91 E N 0.391 120.572 120.200 -0.031 0.000 2.414 91 E HA 0.252 4.602 4.350 0.000 0.000 0.263 91 E C -1.172 175.343 176.600 -0.143 0.000 1.000 91 E CA -0.084 56.246 56.400 -0.116 0.000 0.914 91 E CB 0.595 30.217 29.700 -0.130 0.000 0.948 91 E HN 0.561 nan 8.360 nan 0.000 0.444 92 A N 3.818 126.472 122.820 -0.277 0.000 2.530 92 A HA 0.719 5.039 4.320 0.000 0.000 0.288 92 A C -1.653 175.615 177.584 -0.527 0.000 1.172 92 A CA -0.780 51.138 52.037 -0.199 0.000 0.733 92 A CB 0.974 19.964 19.000 -0.017 0.000 1.320 92 A HN 0.540 nan 8.150 nan 0.000 0.419 93 F N -0.132 119.819 119.950 0.002 0.000 2.518 93 F HA 0.497 5.025 4.527 0.000 0.000 0.323 93 F C -0.076 175.704 175.800 -0.034 0.000 1.129 93 F CA -0.719 57.287 58.000 0.011 0.000 0.920 93 F CB 2.277 41.264 39.000 -0.022 0.000 1.160 93 F HN 0.224 nan 8.300 nan 0.000 0.440 94 V N 5.266 125.272 119.914 0.153 0.000 2.389 94 V HA 0.153 4.273 4.120 0.000 0.000 0.264 94 V C 0.945 177.011 176.094 -0.046 0.000 1.049 94 V CA -0.125 62.169 62.300 -0.010 0.000 0.932 94 V CB 0.571 32.398 31.823 0.007 0.000 1.011 94 V HN 0.786 nan 8.190 nan 0.000 0.475 95 I N -0.143 120.299 120.570 -0.213 0.000 4.018 95 I HA 0.562 4.732 4.170 0.000 0.000 0.337 95 I C 0.192 176.152 176.117 -0.262 0.000 1.327 95 I CA 0.285 61.447 61.300 -0.230 0.000 1.100 95 I CB 0.591 38.402 38.000 -0.315 0.000 1.025 95 I HN 0.508 nan 8.210 nan 0.000 0.396 96 D N 0.266 120.429 120.400 -0.396 0.000 2.694 96 D HA 0.506 5.146 4.640 0.000 0.000 0.260 96 D C -1.804 174.151 176.300 -0.574 0.000 1.250 96 D CA -0.304 53.536 54.000 -0.267 0.000 0.763 96 D CB 2.042 42.794 40.800 -0.081 0.000 1.311 96 D HN -0.010 nan 8.370 nan 0.000 0.420 97 F N 0.713 120.592 119.950 -0.118 0.000 2.596 97 F HA 0.465 4.992 4.527 0.000 0.000 0.311 97 F C 0.006 175.659 175.800 -0.244 0.000 1.116 97 F CA -0.780 57.017 58.000 -0.339 0.000 0.957 97 F CB 2.085 40.624 39.000 -0.769 0.000 1.250 97 F HN -0.188 nan 8.300 nan 0.000 0.444 98 K N 3.832 124.189 120.400 -0.072 0.000 2.463 98 K HA 0.406 4.726 4.320 0.000 0.000 0.255 98 K C -2.967 173.584 176.600 -0.082 0.000 0.942 98 K CA -1.913 54.358 56.287 -0.027 0.000 0.814 98 K CB 2.544 35.022 32.500 -0.036 0.000 1.122 98 K HN 0.208 nan 8.250 nan 0.000 0.425 99 P HA 0.202 nan 4.420 nan 0.000 0.271 99 P C -0.447 176.699 177.300 -0.257 0.000 1.216 99 P CA -0.411 62.557 63.100 -0.220 0.000 0.776 99 P CB 0.810 32.246 31.700 -0.439 0.000 0.881 100 R N 1.507 121.829 120.500 -0.297 0.000 2.738 100 R HA 0.530 4.870 4.340 0.000 0.000 0.280 100 R C -0.458 175.679 176.300 -0.271 0.000 1.456 100 R CA -0.512 55.455 56.100 -0.222 0.000 1.612 100 R CB 1.024 31.238 30.300 -0.145 0.000 1.286 100 R HN 0.513 nan 8.270 nan 0.000 0.660 101 A N 0.521 123.092 122.820 -0.415 0.000 2.337 101 A HA 0.589 4.909 4.320 0.000 0.000 0.329 101 A C -0.053 177.397 177.584 -0.223 0.000 1.146 101 A CA -0.435 51.348 52.037 -0.423 0.000 0.800 101 A CB 1.215 19.662 19.000 -0.921 0.000 1.220 101 A HN 0.240 nan 8.150 nan 0.000 0.472 102 S N 3.074 118.722 115.700 -0.087 0.000 2.405 102 S HA 0.120 4.590 4.470 0.000 0.000 0.291 102 S C 1.445 176.070 174.600 0.042 0.000 1.137 102 S CA -0.530 57.669 58.200 -0.002 0.000 1.061 102 S CB 0.312 63.551 63.200 0.065 0.000 1.001 102 S HN 0.630 nan 8.310 nan 0.000 0.507 103 M N 2.107 121.737 119.600 0.050 0.000 2.260 103 M HA -0.124 4.356 4.480 0.000 0.000 0.261 103 M C 0.907 177.270 176.300 0.106 0.000 1.066 103 M CA 1.336 56.705 55.300 0.114 0.000 1.082 103 M CB -1.151 31.507 32.600 0.098 0.000 1.388 103 M HN 0.452 nan 8.290 nan 0.000 0.419 104 D N -1.001 119.442 120.400 0.072 0.000 2.312 104 D HA -0.065 4.575 4.640 0.000 0.000 0.211 104 D C 2.042 178.417 176.300 0.125 0.000 0.964 104 D CA 1.243 55.283 54.000 0.067 0.000 0.877 104 D CB 0.114 40.918 40.800 0.005 0.000 0.924 104 D HN 0.384 nan 8.370 nan 0.000 0.515 105 T N -1.456 113.209 114.554 0.186 0.000 3.177 105 T HA 0.089 4.439 4.350 0.000 0.000 0.262 105 T C 0.201 175.044 174.700 0.238 0.000 0.959 105 T CA -0.124 62.154 62.100 0.297 0.000 0.996 105 T CB -0.093 69.125 68.868 0.584 0.000 1.185 105 T HN -0.210 nan 8.240 nan 0.000 0.486 106 V N 4.635 124.655 119.914 0.178 0.000 2.450 106 V HA 0.157 4.277 4.120 0.000 0.000 0.281 106 V C 1.447 177.648 176.094 0.178 0.000 1.019 106 V CA 0.228 62.546 62.300 0.030 0.000 1.062 106 V CB 0.621 32.416 31.823 -0.047 0.000 0.979 106 V HN 0.557 nan 8.190 nan 0.000 0.477 107 H N 5.553 124.603 119.070 -0.034 0.000 2.370 107 H HA 0.099 4.655 4.556 0.000 0.000 0.304 107 H C 0.646 176.076 175.328 0.169 0.000 1.055 107 H CA 1.487 57.574 56.048 0.064 0.000 1.373 107 H CB 0.604 30.377 29.762 0.019 0.000 1.423 107 H HN 0.865 nan 8.280 nan 0.000 0.533 108 H N -1.265 117.991 119.070 0.310 0.000 3.014 108 H HA 0.435 4.991 4.556 0.000 0.000 0.337 108 H C -1.612 173.857 175.328 0.235 0.000 1.320 108 H CA -0.950 55.239 56.048 0.234 0.000 1.128 108 H CB 1.520 31.391 29.762 0.181 0.000 1.862 108 H HN 0.135 nan 8.280 nan 0.000 0.536 109 M N 2.253 121.988 119.600 0.225 0.000 2.484 109 M HA 0.492 4.972 4.480 0.000 0.000 0.289 109 M C -1.495 174.913 176.300 0.181 0.000 1.206 109 M CA -0.726 54.621 55.300 0.079 0.000 0.892 109 M CB 3.365 36.026 32.600 0.102 0.000 1.712 109 M HN 0.396 nan 8.290 nan 0.000 0.462 110 L N 2.581 123.855 121.223 0.085 0.000 2.422 110 L HA 0.701 5.041 4.340 0.000 0.000 0.264 110 L C -1.646 175.111 176.870 -0.188 0.000 0.984 110 L CA -0.918 53.861 54.840 -0.102 0.000 0.819 110 L CB 2.639 44.610 42.059 -0.146 0.000 1.330 110 L HN 0.544 nan 8.230 nan 0.000 0.410 111 L N 2.463 123.488 121.223 -0.330 0.000 2.356 111 L HA 0.676 5.016 4.340 0.000 0.000 0.277 111 L C -1.338 175.300 176.870 -0.387 0.000 0.996 111 L CA 0.160 54.880 54.840 -0.200 0.000 0.822 111 L CB 1.426 43.449 42.059 -0.060 0.000 1.256 111 L HN 0.259 nan 8.230 nan 0.000 0.413 112 F N 2.149 122.189 119.950 0.149 0.000 2.598 112 F HA 0.858 5.385 4.527 0.000 0.000 0.327 112 F C 0.801 176.746 175.800 0.242 0.000 1.057 112 F CA -0.707 57.382 58.000 0.149 0.000 0.957 112 F CB 2.079 41.158 39.000 0.133 0.000 1.278 112 F HN 0.517 nan 8.300 nan 0.000 0.484 113 G N -0.253 108.779 108.800 0.387 0.000 2.530 113 G HA2 0.623 4.583 3.960 0.000 0.000 0.316 113 G HA3 0.623 4.583 3.960 0.000 0.000 0.316 113 G C -1.465 173.549 174.900 0.190 0.000 1.298 113 G CA -0.757 44.498 45.100 0.259 0.000 0.948 113 G HN 1.125 nan 8.290 nan 0.000 0.486 114 c N 0.887 119.584 118.600 0.161 0.000 3.295 114 c HA 0.609 5.179 4.570 0.000 0.000 0.341 114 c C 0.260 174.439 174.090 0.149 0.000 1.418 114 c CA -0.961 55.430 56.329 0.105 0.000 1.240 114 c CB 1.371 43.919 42.510 0.063 0.000 1.562 114 c HN 0.506 nan 8.230 nan 0.000 0.457 115 N N 0.130 118.888 118.700 0.098 0.000 2.282 115 N HA 0.244 4.984 4.740 0.000 0.000 0.185 115 N C -0.431 175.105 175.510 0.043 0.000 1.099 115 N CA 0.720 53.862 53.050 0.153 0.000 0.878 115 N CB 0.209 38.753 38.487 0.095 0.000 0.993 115 N HN 0.751 nan 8.380 nan 0.000 0.481 116 M N 0.771 120.316 119.600 -0.091 0.000 1.988 116 M HA 0.322 4.802 4.480 0.000 0.000 0.243 116 M C -2.830 173.320 176.300 -0.251 0.000 0.897 116 M CA -1.409 53.764 55.300 -0.212 0.000 0.935 116 M CB 2.930 35.456 32.600 -0.123 0.000 1.956 116 M HN -0.330 nan 8.290 nan 0.000 0.389 117 P HA 0.110 nan 4.420 nan 0.000 0.268 117 P C 0.240 177.338 177.300 -0.337 0.000 1.208 117 P CA 0.212 63.165 63.100 -0.244 0.000 0.777 117 P CB 0.799 32.358 31.700 -0.235 0.000 0.875 118 S N -0.484 115.016 115.700 -0.334 0.000 2.507 118 S HA -0.013 4.457 4.470 0.000 0.000 0.235 118 S C 0.889 175.041 174.600 -0.746 0.000 0.988 118 S CA 0.933 58.871 58.200 -0.437 0.000 0.944 118 S CB -0.221 62.836 63.200 -0.239 0.000 0.762 118 S HN 0.553 nan 8.310 nan 0.000 0.526 119 S N 0.108 115.085 115.700 -1.205 0.000 2.549 119 S HA 0.372 4.842 4.470 0.000 0.000 0.280 119 S C 0.640 174.859 174.600 -0.635 0.000 1.109 119 S CA -0.515 57.070 58.200 -1.025 0.000 0.905 119 S CB 1.645 63.937 63.200 -1.514 0.000 1.081 119 S HN 0.223 nan 8.310 nan 0.000 0.477 120 T N 1.092 115.443 114.554 -0.339 0.000 3.129 120 T HA 0.322 4.672 4.350 0.000 0.000 0.251 120 T C 1.068 175.721 174.700 -0.077 0.000 1.117 120 T CA 0.159 62.157 62.100 -0.170 0.000 1.034 120 T CB -0.406 68.393 68.868 -0.116 0.000 0.968 120 T HN 0.718 nan 8.240 nan 0.000 0.526 121 G N 0.894 109.647 108.800 -0.079 0.000 2.683 121 G HA2 0.315 4.275 3.960 0.000 0.000 0.260 121 G HA3 0.315 4.275 3.960 0.000 0.000 0.260 121 G C 1.056 176.035 174.900 0.132 0.000 1.238 121 G CA 0.003 45.115 45.100 0.020 0.000 0.934 121 G HN 0.248 nan 8.290 nan 0.000 0.534 122 S N -1.233 114.517 115.700 0.083 0.000 2.377 122 S HA 0.112 4.582 4.470 0.000 0.000 0.223 122 S C 0.495 175.248 174.600 0.255 0.000 1.030 122 S CA 1.500 59.783 58.200 0.138 0.000 0.970 122 S CB -0.362 62.897 63.200 0.097 0.000 0.830 122 S HN 0.947 nan 8.310 nan 0.000 0.473 123 Y N -2.056 118.304 120.300 0.101 0.000 2.713 123 Y HA 0.609 5.160 4.550 0.000 0.000 0.335 123 Y C -1.428 174.574 175.900 0.169 0.000 1.222 123 Y CA -1.837 56.272 58.100 0.014 0.000 1.061 123 Y CB -0.029 38.253 38.460 -0.297 0.000 1.314 123 Y HN 0.314 nan 8.280 nan 0.000 0.453 124 W N -0.103 121.194 121.300 -0.005 0.000 2.989 124 W HA 0.746 5.406 4.660 0.000 0.000 0.344 124 W C -2.652 173.931 176.519 0.106 0.000 1.233 124 W CA -1.905 55.391 57.345 -0.082 0.000 1.187 124 W CB 0.543 29.999 29.460 -0.007 0.000 1.443 124 W HN 0.504 nan 8.180 nan 0.000 0.573 125 F N 2.232 122.477 119.950 0.491 0.000 2.445 125 F HA 0.289 4.816 4.527 0.000 0.000 0.359 125 F C 1.376 177.374 175.800 0.330 0.000 1.101 125 F CA -0.431 57.788 58.000 0.365 0.000 1.177 125 F CB 0.601 39.770 39.000 0.281 0.000 1.110 125 F HN 0.535 nan 8.300 nan 0.000 0.522 126 c N 0.911 119.694 118.600 0.305 0.000 2.409 126 c HA -0.182 4.388 4.570 0.000 0.000 0.284 126 c C 1.788 176.038 174.090 0.267 0.000 1.354 126 c CA 0.502 56.983 56.329 0.253 0.000 1.787 126 c CB -1.210 41.396 42.510 0.161 0.000 1.900 126 c HN 0.819 nan 8.230 nan 0.000 0.520 127 D N 0.650 121.187 120.400 0.228 0.000 2.403 127 D HA -0.115 4.525 4.640 0.000 0.000 0.227 127 D C 2.023 178.417 176.300 0.157 0.000 0.995 127 D CA 0.611 54.685 54.000 0.124 0.000 0.928 127 D CB -0.363 40.477 40.800 0.066 0.000 0.887 127 D HN 0.672 nan 8.370 nan 0.000 0.529 128 E N 0.235 120.594 120.200 0.265 0.000 2.340 128 E HA 0.146 4.496 4.350 0.000 0.000 0.194 128 E C 0.592 177.281 176.600 0.149 0.000 0.996 128 E CA 0.367 56.889 56.400 0.202 0.000 0.869 128 E CB 0.373 30.230 29.700 0.262 0.000 0.835 128 E HN 0.181 nan 8.360 nan 0.000 0.493 129 G N -1.320 107.625 108.800 0.243 0.000 2.317 129 G HA2 -0.085 3.875 3.960 0.000 0.000 0.445 129 G HA3 -0.085 3.875 3.960 0.000 0.000 0.445 129 G C 0.017 175.123 174.900 0.343 0.000 1.486 129 G CA -0.164 45.041 45.100 0.174 0.000 0.991 129 G HN -0.011 nan 8.290 nan 0.000 0.660 130 T N -0.936 113.722 114.554 0.174 0.000 3.082 130 T HA 0.303 4.653 4.350 0.000 0.000 0.235 130 T C 0.553 175.342 174.700 0.148 0.000 0.991 130 T CA 1.502 63.717 62.100 0.192 0.000 1.220 130 T CB 0.005 68.769 68.868 -0.174 0.000 0.909 130 T HN 0.835 nan 8.240 nan 0.000 0.424 131 c N 1.259 119.846 118.600 -0.022 0.000 2.797 131 c HA 0.502 5.072 4.570 0.000 0.000 0.306 131 c C 1.875 175.920 174.090 -0.075 0.000 1.207 131 c CA -0.741 55.555 56.329 -0.055 0.000 1.507 131 c CB 1.664 44.134 42.510 -0.066 0.000 2.028 131 c HN 0.464 nan 8.230 nan 0.000 0.475 132 T N 1.234 115.732 114.554 -0.094 0.000 2.812 132 T HA -0.073 4.277 4.350 0.000 0.000 0.264 132 T C 0.747 175.409 174.700 -0.064 0.000 1.042 132 T CA 1.555 63.605 62.100 -0.083 0.000 1.140 132 T CB -0.242 68.569 68.868 -0.096 0.000 0.870 132 T HN 0.909 nan 8.240 nan 0.000 0.445 133 D N 0.935 121.297 120.400 -0.063 0.000 2.478 133 D HA 0.213 4.853 4.640 0.000 0.000 0.269 133 D C -0.304 175.958 176.300 -0.064 0.000 1.232 133 D CA -0.608 53.359 54.000 -0.055 0.000 1.059 133 D CB 0.518 41.291 40.800 -0.046 0.000 1.104 133 D HN -0.185 nan 8.370 nan 0.000 0.566 134 K N -0.233 120.121 120.400 -0.076 0.000 2.315 134 K HA 0.507 4.827 4.320 0.000 0.000 0.291 134 K C -0.244 176.298 176.600 -0.097 0.000 1.074 134 K CA -0.266 55.970 56.287 -0.086 0.000 0.936 134 K CB 0.505 32.947 32.500 -0.097 0.000 1.049 134 K HN 0.516 nan 8.250 nan 0.000 0.471 135 A N 4.085 126.867 122.820 -0.064 0.000 2.462 135 A HA 0.195 4.515 4.320 0.000 0.000 0.243 135 A C -0.280 177.373 177.584 0.116 0.000 1.076 135 A CA -0.380 51.656 52.037 -0.002 0.000 0.773 135 A CB 0.161 19.061 19.000 -0.167 0.000 1.010 135 A HN 0.696 nan 8.150 nan 0.000 0.493 136 N N 1.571 120.382 118.700 0.185 0.000 2.424 136 N HA 0.268 5.008 4.740 0.000 0.000 0.271 136 N C -0.749 174.952 175.510 0.318 0.000 0.985 136 N CA -0.195 52.986 53.050 0.218 0.000 0.921 136 N CB 1.799 40.380 38.487 0.156 0.000 1.149 136 N HN 0.713 nan 8.380 nan 0.000 0.492 137 I N 2.601 123.360 120.570 0.315 0.000 2.529 137 I HA 0.033 4.204 4.170 0.000 0.000 0.284 137 I C 0.607 176.647 176.117 -0.129 0.000 1.082 137 I CA -0.060 61.256 61.300 0.027 0.000 1.406 137 I CB 0.700 38.667 38.000 -0.056 0.000 1.405 137 I HN 0.492 nan 8.210 nan 0.000 0.548 138 L N 7.676 128.705 121.223 -0.322 0.000 2.685 138 L HA 0.283 4.623 4.340 0.000 0.000 0.235 138 L C -0.619 175.916 176.870 -0.558 0.000 1.070 138 L CA -0.243 54.233 54.840 -0.606 0.000 0.888 138 L CB 0.213 41.955 42.059 -0.528 0.000 1.203 138 L HN 0.558 nan 8.230 nan 0.000 0.499 139 Y N 0.211 120.151 120.300 -0.601 0.000 2.558 139 Y HA 0.669 5.219 4.550 0.000 0.000 0.333 139 Y C -1.712 174.031 175.900 -0.261 0.000 1.125 139 Y CA -1.129 56.620 58.100 -0.586 0.000 1.039 139 Y CB 1.559 39.384 38.460 -1.058 0.000 1.331 139 Y HN -0.162 nan 8.280 nan 0.000 0.456 140 A N 3.998 126.470 122.820 -0.580 0.000 2.398 140 A HA 0.611 4.931 4.320 0.000 0.000 0.301 140 A C -2.527 174.656 177.584 -0.668 0.000 1.041 140 A CA -0.459 51.310 52.037 -0.448 0.000 0.711 140 A CB 0.759 19.542 19.000 -0.362 0.000 1.240 140 A HN 0.808 nan 8.150 nan 0.000 0.420 141 W N 2.975 123.957 121.300 -0.531 0.000 2.538 141 W HA 0.672 5.333 4.660 0.000 0.000 0.322 141 W C -0.366 176.037 176.519 -0.193 0.000 1.028 141 W CA -0.160 56.950 57.345 -0.393 0.000 1.228 141 W CB 1.615 30.974 29.460 -0.169 0.000 1.356 141 W HN 0.979 nan 8.180 nan 0.000 0.452 142 A N 6.143 128.381 122.820 -0.970 0.000 2.330 142 A HA 0.432 4.752 4.320 0.000 0.000 0.327 142 A C 1.045 177.769 177.584 -1.434 0.000 1.155 142 A CA -0.722 50.791 52.037 -0.874 0.000 0.803 142 A CB 1.443 20.104 19.000 -0.565 0.000 1.208 142 A HN 0.932 nan 8.150 nan 0.000 0.477 143 R N 1.292 121.086 120.500 -1.177 0.000 2.096 143 R HA -0.138 4.202 4.340 0.000 0.000 0.240 143 R C 0.339 176.314 176.300 -0.541 0.000 1.139 143 R CA 1.984 57.550 56.100 -0.889 0.000 0.952 143 R CB 0.042 30.089 30.300 -0.422 0.000 0.854 143 R HN 0.808 nan 8.270 nan 0.000 0.436 144 N N -0.735 117.711 118.700 -0.424 0.000 2.295 144 N HA 0.119 4.859 4.740 0.000 0.000 0.221 144 N C -1.140 174.245 175.510 -0.209 0.000 1.129 144 N CA 0.379 53.282 53.050 -0.244 0.000 0.836 144 N CB 1.701 40.096 38.487 -0.154 0.000 1.040 144 N HN 0.139 nan 8.380 nan 0.000 0.494 145 A N 1.298 123.926 122.820 -0.320 0.000 2.768 145 A HA 0.419 4.739 4.320 0.000 0.000 0.298 145 A C -2.795 174.578 177.584 -0.353 0.000 1.159 145 A CA -1.029 50.861 52.037 -0.245 0.000 0.783 145 A CB 0.912 19.783 19.000 -0.215 0.000 1.333 145 A HN -0.157 nan 8.150 nan 0.000 0.412 146 P HA 0.195 nan 4.420 nan 0.000 0.262 146 P C -2.088 175.135 177.300 -0.127 0.000 1.199 146 P CA -0.242 62.776 63.100 -0.137 0.000 0.763 146 P CB 0.081 31.770 31.700 -0.019 0.000 0.790 147 P HA 0.024 nan 4.420 nan 0.000 0.268 147 P C -0.504 176.821 177.300 0.041 0.000 1.208 147 P CA 0.260 63.319 63.100 -0.068 0.000 0.777 147 P CB 0.535 32.251 31.700 0.027 0.000 0.875 148 T N 1.859 116.442 114.554 0.047 0.000 2.902 148 T HA 0.314 4.664 4.350 0.000 0.000 0.283 148 T C 0.407 175.203 174.700 0.161 0.000 1.009 148 T CA -0.563 61.596 62.100 0.098 0.000 1.051 148 T CB 1.233 70.158 68.868 0.094 0.000 0.999 148 T HN 0.327 nan 8.240 nan 0.000 0.474 149 R N 1.615 122.203 120.500 0.148 0.000 2.615 149 R HA 0.378 4.719 4.340 0.000 0.000 0.270 149 R C -0.243 176.137 176.300 0.134 0.000 1.081 149 R CA -0.551 55.645 56.100 0.159 0.000 1.154 149 R CB 0.336 30.698 30.300 0.102 0.000 1.063 149 R HN 0.545 nan 8.270 nan 0.000 0.519 150 L N 4.277 125.586 121.223 0.142 0.000 2.426 150 L HA 0.214 4.554 4.340 0.000 0.000 0.271 150 L C -1.830 174.957 176.870 -0.139 0.000 1.169 150 L CA -1.735 53.117 54.840 0.021 0.000 0.836 150 L CB 0.726 42.831 42.059 0.077 0.000 1.112 150 L HN 0.491 nan 8.230 nan 0.000 0.465 151 P HA 0.012 nan 4.420 nan 0.000 0.269 151 P C -0.737 176.407 177.300 -0.260 0.000 1.209 151 P CA -0.274 62.641 63.100 -0.309 0.000 0.776 151 P CB 0.448 31.863 31.700 -0.476 0.000 0.876 152 K N 1.756 122.036 120.400 -0.200 0.000 2.401 152 K HA 0.250 4.570 4.320 0.000 0.000 0.278 152 K C 1.078 177.543 176.600 -0.225 0.000 1.018 152 K CA 0.837 57.016 56.287 -0.182 0.000 0.981 152 K CB -0.389 32.028 32.500 -0.138 0.000 0.933 152 K HN 0.762 nan 8.250 nan 0.000 0.477 153 G N 1.802 110.472 108.800 -0.217 0.000 2.175 153 G HA2 -0.220 3.740 3.960 0.000 0.000 0.244 153 G HA3 -0.220 3.740 3.960 0.000 0.000 0.244 153 G C -0.292 174.455 174.900 -0.256 0.000 0.982 153 G CA 0.073 45.033 45.100 -0.233 0.000 0.641 153 G HN 0.498 nan 8.290 nan 0.000 0.527 154 V N 0.859 120.617 119.914 -0.261 0.000 2.394 154 V HA 0.817 4.937 4.120 0.000 0.000 0.282 154 V C 0.725 176.732 176.094 -0.145 0.000 1.031 154 V CA 0.276 62.435 62.300 -0.235 0.000 0.881 154 V CB 1.428 33.053 31.823 -0.330 0.000 0.982 154 V HN 1.049 nan 8.190 nan 0.000 0.451 155 G N 2.947 111.704 108.800 -0.072 0.000 2.696 155 G HA2 0.662 4.622 3.960 0.000 0.000 0.295 155 G HA3 0.662 4.622 3.960 0.000 0.000 0.295 155 G C -1.533 173.445 174.900 0.130 0.000 1.398 155 G CA -0.586 44.547 45.100 0.056 0.000 0.920 155 G HN 0.334 nan 8.290 nan 0.000 0.492 156 F N 1.186 121.266 119.950 0.216 0.000 2.396 156 F HA 0.437 4.964 4.527 0.000 0.000 0.343 156 F C 1.419 177.302 175.800 0.137 0.000 1.104 156 F CA -0.489 57.635 58.000 0.206 0.000 1.161 156 F CB 1.425 40.565 39.000 0.232 0.000 1.146 156 F HN 0.406 nan 8.300 nan 0.000 0.522 157 R N 3.418 124.071 120.500 0.255 0.000 2.297 157 R HA 0.728 5.068 4.340 0.000 0.000 0.308 157 R C -1.250 175.032 176.300 -0.030 0.000 1.029 157 R CA -0.609 55.426 56.100 -0.109 0.000 0.929 157 R CB 1.034 31.247 30.300 -0.145 0.000 1.046 157 R HN 0.530 nan 8.270 nan 0.000 0.461 158 V N -0.705 119.115 119.914 -0.157 0.000 3.158 158 V HA 0.877 4.997 4.120 0.000 0.000 0.311 158 V C 0.488 176.498 176.094 -0.140 0.000 1.181 158 V CA -0.096 62.150 62.300 -0.089 0.000 1.054 158 V CB 1.016 32.789 31.823 -0.083 0.000 1.085 158 V HN 1.186 nan 8.190 nan 0.000 0.446 159 G N -0.132 108.598 108.800 -0.116 0.000 2.641 159 G HA2 0.353 4.313 3.960 0.000 0.000 0.254 159 G HA3 0.353 4.313 3.960 0.000 0.000 0.254 159 G C 1.140 176.001 174.900 -0.065 0.000 1.315 159 G CA 0.594 45.635 45.100 -0.098 0.000 0.907 159 G HN 3.246 nan 8.290 nan 0.000 0.572 160 G N -1.759 107.012 108.800 -0.048 0.000 2.601 160 G HA2 -0.010 3.950 3.960 0.000 0.000 0.252 160 G HA3 -0.010 3.950 3.960 0.000 0.000 0.252 160 G C 0.716 175.613 174.900 -0.006 0.000 1.294 160 G CA 1.199 46.283 45.100 -0.025 0.000 0.912 160 G HN 1.737 nan 8.290 nan 0.000 0.574 161 E N -0.494 119.711 120.200 0.009 0.000 2.112 161 E HA 0.109 4.459 4.350 0.000 0.000 0.190 161 E C 2.512 179.136 176.600 0.039 0.000 0.979 161 E CA 2.003 58.417 56.400 0.023 0.000 0.814 161 E CB -0.094 29.622 29.700 0.028 0.000 0.762 161 E HN 0.806 nan 8.360 nan 0.000 0.460 162 T N -2.647 111.935 114.554 0.047 0.000 2.975 162 T HA 0.260 4.611 4.350 0.000 0.000 0.257 162 T C 0.978 175.744 174.700 0.110 0.000 1.003 162 T CA -0.072 62.078 62.100 0.083 0.000 0.932 162 T CB 0.445 69.367 68.868 0.089 0.000 1.087 162 T HN 0.110 nan 8.240 nan 0.000 0.512 163 G N 1.200 110.037 108.800 0.062 0.000 2.537 163 G HA2 0.470 4.431 3.960 0.000 0.000 0.273 163 G HA3 0.470 4.431 3.960 0.000 0.000 0.273 163 G C -0.284 174.649 174.900 0.054 0.000 1.189 163 G CA -0.546 44.595 45.100 0.068 0.000 0.881 163 G HN 0.307 nan 8.290 nan 0.000 0.535 164 S N 0.041 115.776 115.700 0.059 0.000 2.552 164 S HA 0.069 4.540 4.470 0.000 0.000 0.289 164 S C 1.135 175.689 174.600 -0.076 0.000 1.304 164 S CA -0.182 58.028 58.200 0.017 0.000 1.063 164 S CB 1.024 64.226 63.200 0.003 0.000 0.848 164 S HN 0.520 nan 8.310 nan 0.000 0.499 165 K N 1.393 121.776 120.400 -0.029 0.000 2.352 165 K HA 0.173 4.493 4.320 0.000 0.000 0.194 165 K C -0.522 175.855 176.600 -0.372 0.000 1.038 165 K CA 0.686 56.877 56.287 -0.161 0.000 1.023 165 K CB 0.233 32.688 32.500 -0.075 0.000 0.840 165 K HN 0.588 nan 8.250 nan 0.000 0.519 166 Y N -1.135 119.077 120.300 -0.146 0.000 2.576 166 Y HA 0.398 4.948 4.550 0.000 0.000 0.346 166 Y C -0.455 175.365 175.900 -0.132 0.000 1.018 166 Y CA -1.289 56.750 58.100 -0.102 0.000 1.050 166 Y CB 1.333 39.817 38.460 0.040 0.000 1.280 166 Y HN -0.278 nan 8.280 nan 0.000 0.474 167 F N 0.989 121.119 119.950 0.300 0.000 2.495 167 F HA 0.691 5.218 4.527 0.000 0.000 0.327 167 F C -0.646 175.325 175.800 0.286 0.000 1.103 167 F CA -1.343 56.801 58.000 0.240 0.000 0.949 167 F CB 1.716 40.817 39.000 0.168 0.000 1.142 167 F HN 0.012 nan 8.300 nan 0.000 0.457 168 V N 4.902 125.119 119.914 0.505 0.000 2.531 168 V HA 0.467 4.587 4.120 0.000 0.000 0.301 168 V C -0.948 175.371 176.094 0.376 0.000 1.034 168 V CA -0.763 61.784 62.300 0.412 0.000 0.865 168 V CB 1.935 33.997 31.823 0.398 0.000 0.995 168 V HN 0.568 nan 8.190 nan 0.000 0.424 169 L N 4.477 125.828 121.223 0.213 0.000 2.317 169 L HA 0.672 5.012 4.340 0.000 0.000 0.281 169 L C -0.369 176.550 176.870 0.082 0.000 1.024 169 L CA 0.202 55.124 54.840 0.137 0.000 0.810 169 L CB 1.698 43.792 42.059 0.057 0.000 1.240 169 L HN 0.821 nan 8.230 nan 0.000 0.427 170 Q N 4.201 124.079 119.800 0.129 0.000 2.325 170 Q HA 0.645 4.985 4.340 0.000 0.000 0.270 170 Q C -2.053 173.943 176.000 -0.007 0.000 1.020 170 Q CA -0.768 55.100 55.803 0.109 0.000 0.785 170 Q CB 1.949 30.863 28.738 0.294 0.000 1.259 170 Q HN 0.617 nan 8.270 nan 0.000 0.452 171 V N 4.081 123.938 119.914 -0.095 0.000 2.495 171 V HA 0.293 4.413 4.120 0.000 0.000 0.298 171 V C -0.515 175.283 176.094 -0.493 0.000 1.031 171 V CA -0.743 61.354 62.300 -0.338 0.000 0.871 171 V CB 1.515 33.087 31.823 -0.420 0.000 0.988 171 V HN 0.797 nan 8.190 nan 0.000 0.432 172 H N 4.972 123.558 119.070 -0.807 0.000 2.581 172 H HA 0.395 4.951 4.556 0.000 0.000 0.308 172 H C -1.550 173.394 175.328 -0.640 0.000 1.040 172 H CA -0.543 54.974 56.048 -0.884 0.000 1.231 172 H CB 0.669 29.795 29.762 -1.060 0.000 1.396 172 H HN 0.605 nan 8.280 nan 0.000 0.467 173 Y N 3.799 123.702 120.300 -0.661 0.000 2.365 173 Y HA 0.188 4.739 4.550 0.000 0.000 0.340 173 Y C 1.143 176.652 175.900 -0.652 0.000 1.016 173 Y CA 0.447 58.261 58.100 -0.478 0.000 1.196 173 Y CB 1.709 39.960 38.460 -0.349 0.000 1.167 173 Y HN 0.800 nan 8.280 nan 0.000 0.509 174 G N 1.913 110.533 108.800 -0.301 0.000 2.600 174 G HA2 -0.086 3.874 3.960 0.000 0.000 0.225 174 G HA3 -0.086 3.874 3.960 0.000 0.000 0.225 174 G C -0.449 174.447 174.900 -0.007 0.000 1.623 174 G CA -0.064 44.913 45.100 -0.205 0.000 0.903 174 G HN 0.582 nan 8.290 nan 0.000 0.574 175 D N 0.440 120.888 120.400 0.080 0.000 2.389 175 D HA 0.259 4.899 4.640 0.000 0.000 0.247 175 D C 1.044 177.461 176.300 0.195 0.000 1.128 175 D CA -0.172 53.898 54.000 0.116 0.000 0.884 175 D CB 0.554 41.425 40.800 0.118 0.000 1.194 175 D HN 0.337 nan 8.370 nan 0.000 0.441 176 I N 0.596 121.285 120.570 0.197 0.000 3.817 176 I HA 0.188 4.359 4.170 0.000 0.000 0.325 176 I C 1.155 177.456 176.117 0.308 0.000 1.550 176 I CA -0.416 61.098 61.300 0.358 0.000 1.100 176 I CB 0.172 38.267 38.000 0.159 0.000 1.216 176 I HN 0.296 nan 8.210 nan 0.000 0.481 177 S N 2.164 117.974 115.700 0.183 0.000 2.383 177 S HA -0.148 4.323 4.470 0.000 0.000 0.229 177 S C 2.059 176.717 174.600 0.097 0.000 1.030 177 S CA 1.191 59.460 58.200 0.116 0.000 1.002 177 S CB -0.449 62.795 63.200 0.072 0.000 0.829 177 S HN 0.601 nan 8.310 nan 0.000 0.467 178 A N 0.074 122.932 122.820 0.063 0.000 2.216 178 A HA 0.264 4.584 4.320 0.000 0.000 0.214 178 A C 1.201 178.728 177.584 -0.094 0.000 1.160 178 A CA 0.501 52.482 52.037 -0.092 0.000 0.725 178 A CB -0.879 17.997 19.000 -0.205 0.000 0.784 178 A HN 0.583 nan 8.150 nan 0.000 0.472 179 F N -1.177 118.879 119.950 0.177 0.000 2.660 179 F HA 0.246 4.773 4.527 0.000 0.000 0.297 179 F C 1.815 177.673 175.800 0.097 0.000 1.132 179 F CA -0.064 58.035 58.000 0.164 0.000 1.372 179 F CB 0.234 39.232 39.000 -0.003 0.000 1.003 179 F HN 0.126 nan 8.300 nan 0.000 0.524 180 R N 0.987 121.601 120.500 0.190 0.000 2.153 180 R HA -0.047 4.293 4.340 0.000 0.000 0.218 180 R C 1.045 177.411 176.300 0.110 0.000 1.072 180 R CA 1.386 57.560 56.100 0.123 0.000 0.990 180 R CB -0.620 29.726 30.300 0.075 0.000 0.889 180 R HN 0.155 nan 8.270 nan 0.000 0.452 181 D N 0.495 120.964 120.400 0.116 0.000 2.350 181 D HA -0.082 4.558 4.640 0.000 0.000 0.216 181 D C 0.095 176.474 176.300 0.132 0.000 0.968 181 D CA 0.682 54.738 54.000 0.094 0.000 0.894 181 D CB -0.094 40.739 40.800 0.055 0.000 0.909 181 D HN 0.222 nan 8.370 nan 0.000 0.520 182 N N 0.527 119.334 118.700 0.179 0.000 2.747 182 N HA -0.198 4.543 4.740 0.000 0.000 0.249 182 N C -0.674 174.923 175.510 0.145 0.000 1.107 182 N CA 0.607 53.746 53.050 0.148 0.000 0.707 182 N CB -1.596 36.945 38.487 0.089 0.000 1.054 182 N HN 0.663 nan 8.380 nan 0.000 0.555 183 H N -0.590 118.535 119.070 0.093 0.000 2.629 183 H HA 0.473 5.029 4.556 0.000 0.000 0.357 183 H C 0.230 175.645 175.328 0.145 0.000 1.121 183 H CA -0.143 55.928 56.048 0.039 0.000 1.406 183 H CB 0.851 30.561 29.762 -0.086 0.000 1.456 183 H HN -0.013 nan 8.280 nan 0.000 0.579 184 K N 1.890 122.281 120.400 -0.016 0.000 2.098 184 K HA 0.186 4.506 4.320 0.000 0.000 0.257 184 K C -0.827 175.763 176.600 -0.017 0.000 0.999 184 K CA -0.602 55.649 56.287 -0.059 0.000 0.924 184 K CB 0.870 33.347 32.500 -0.037 0.000 1.028 184 K HN 0.748 nan 8.250 nan 0.000 0.466 185 D N 0.107 120.503 120.400 -0.006 0.000 2.498 185 D HA 0.270 4.910 4.640 0.000 0.000 0.247 185 D C -0.999 175.325 176.300 0.040 0.000 1.070 185 D CA -0.615 53.444 54.000 0.099 0.000 0.842 185 D CB 1.093 42.060 40.800 0.278 0.000 1.361 185 D HN 0.425 nan 8.370 nan 0.000 0.484 186 c N 2.720 121.349 118.600 0.048 0.000 2.660 186 c HA 0.413 4.983 4.570 0.000 0.000 0.265 186 c C 0.335 174.425 174.090 0.001 0.000 1.573 186 c CA -0.444 55.889 56.329 0.006 0.000 1.751 186 c CB -1.415 41.091 42.510 -0.007 0.000 3.033 186 c HN 0.524 nan 8.230 nan 0.000 0.511 187 S N 1.107 116.825 115.700 0.029 0.000 2.579 187 S HA 0.630 5.100 4.470 0.000 0.000 0.275 187 S C 0.721 175.279 174.600 -0.070 0.000 1.345 187 S CA 0.805 58.985 58.200 -0.033 0.000 1.031 187 S CB 1.001 64.188 63.200 -0.022 0.000 0.892 187 S HN 0.889 nan 8.310 nan 0.000 0.529 188 G N 0.504 109.228 108.800 -0.127 0.000 2.393 188 G HA2 0.464 4.424 3.960 0.000 0.000 0.264 188 G HA3 0.464 4.424 3.960 0.000 0.000 0.264 188 G C -1.869 172.943 174.900 -0.146 0.000 1.221 188 G CA -0.445 44.586 45.100 -0.115 0.000 0.912 188 G HN 0.723 nan 8.290 nan 0.000 0.483 189 V N 0.100 119.940 119.914 -0.122 0.000 2.841 189 V HA 0.725 4.845 4.120 0.000 0.000 0.310 189 V C -0.254 175.747 176.094 -0.155 0.000 1.090 189 V CA -0.692 61.517 62.300 -0.152 0.000 0.930 189 V CB 1.758 33.485 31.823 -0.159 0.000 1.014 189 V HN 0.862 nan 8.190 nan 0.000 0.425 190 S N 2.537 118.142 115.700 -0.158 0.000 2.462 190 S HA 0.767 5.237 4.470 0.000 0.000 0.294 190 S C -0.713 173.766 174.600 -0.201 0.000 1.144 190 S CA -0.405 57.706 58.200 -0.148 0.000 1.088 190 S CB 1.172 64.303 63.200 -0.115 0.000 1.009 190 S HN 0.518 nan 8.310 nan 0.000 0.484 191 V N 5.062 124.829 119.914 -0.244 0.000 2.555 191 V HA 0.384 4.504 4.120 0.000 0.000 0.302 191 V C -0.216 175.719 176.094 -0.265 0.000 1.038 191 V CA -0.875 61.206 62.300 -0.365 0.000 0.887 191 V CB 1.532 33.046 31.823 -0.514 0.000 0.991 191 V HN 0.971 nan 8.190 nan 0.000 0.434 192 H N 5.109 123.934 119.070 -0.408 0.000 2.640 192 H HA 0.516 5.072 4.556 0.000 0.000 0.297 192 H C -1.119 173.990 175.328 -0.366 0.000 1.073 192 H CA -0.861 54.989 56.048 -0.330 0.000 1.305 192 H CB 0.663 30.273 29.762 -0.253 0.000 1.404 192 H HN 0.375 nan 8.280 nan 0.000 0.459 193 L N 4.329 125.409 121.223 -0.238 0.000 2.331 193 L HA 0.381 4.721 4.340 0.000 0.000 0.275 193 L C 0.461 177.181 176.870 -0.250 0.000 1.022 193 L CA -0.268 54.349 54.840 -0.371 0.000 0.812 193 L CB 1.646 43.232 42.059 -0.787 0.000 1.257 193 L HN 0.666 nan 8.230 nan 0.000 0.435 194 T N 1.246 115.753 114.554 -0.078 0.000 2.900 194 T HA 0.434 4.784 4.350 0.000 0.000 0.303 194 T C 0.632 175.431 174.700 0.166 0.000 1.142 194 T CA -0.447 61.673 62.100 0.034 0.000 1.007 194 T CB 1.576 70.445 68.868 0.003 0.000 1.156 194 T HN 0.666 nan 8.240 nan 0.000 0.490 195 R N 1.258 121.860 120.500 0.169 0.000 2.290 195 R HA 0.287 4.627 4.340 0.000 0.000 0.197 195 R C 0.266 176.691 176.300 0.209 0.000 0.913 195 R CA 0.048 56.280 56.100 0.220 0.000 1.040 195 R CB 0.353 30.747 30.300 0.156 0.000 0.992 195 R HN 0.408 nan 8.270 nan 0.000 0.500 196 V N 3.903 123.869 119.914 0.086 0.000 2.450 196 V HA 0.073 4.193 4.120 0.000 0.000 0.281 196 V C -2.132 173.787 176.094 -0.291 0.000 1.019 196 V CA -1.382 60.886 62.300 -0.053 0.000 1.062 196 V CB 0.546 32.319 31.823 -0.083 0.000 0.979 196 V HN -0.020 nan 8.190 nan 0.000 0.477 197 P HA 0.079 nan 4.420 nan 0.000 0.264 197 P C -0.350 176.493 177.300 -0.763 0.000 1.193 197 P CA 0.117 62.716 63.100 -0.836 0.000 0.763 197 P CB 0.367 31.879 31.700 -0.313 0.000 0.810 198 Q N 5.028 124.213 119.800 -1.026 0.000 2.230 198 Q HA 0.195 4.535 4.340 0.000 0.000 0.248 198 Q C -1.359 174.434 176.000 -0.345 0.000 0.915 198 Q CA -1.916 53.565 55.803 -0.537 0.000 0.900 198 Q CB 0.484 28.961 28.738 -0.435 0.000 1.229 198 Q HN 0.363 nan 8.270 nan 0.000 0.439 199 P HA -0.052 nan 4.420 nan 0.000 0.219 199 P C -0.010 177.199 177.300 -0.151 0.000 1.150 199 P CA 1.013 63.999 63.100 -0.190 0.000 0.814 199 P CB 0.578 32.171 31.700 -0.178 0.000 0.787 200 L N 0.206 121.333 121.223 -0.161 0.000 2.365 200 L HA 0.433 4.773 4.340 0.000 0.000 0.273 200 L C 0.042 176.899 176.870 -0.022 0.000 1.000 200 L CA -1.044 53.742 54.840 -0.091 0.000 0.819 200 L CB 2.201 44.100 42.059 -0.266 0.000 1.284 200 L HN -0.243 nan 8.230 nan 0.000 0.418 201 I N 2.353 122.986 120.570 0.104 0.000 2.404 201 I HA 0.493 4.663 4.170 0.000 0.000 0.293 201 I C 0.425 176.626 176.117 0.140 0.000 0.992 201 I CA -0.427 60.951 61.300 0.131 0.000 1.149 201 I CB 1.783 39.894 38.000 0.185 0.000 1.315 201 I HN 0.628 nan 8.210 nan 0.000 0.446 202 A N 4.655 127.433 122.820 -0.070 0.000 2.327 202 A HA 0.822 5.142 4.320 0.000 0.000 0.283 202 A C 0.351 177.728 177.584 -0.344 0.000 1.127 202 A CA -0.069 51.782 52.037 -0.310 0.000 0.810 202 A CB 0.845 19.265 19.000 -0.967 0.000 1.066 202 A HN 0.931 nan 8.150 nan 0.000 0.492 203 G N -0.367 108.098 108.800 -0.559 0.000 2.788 203 G HA2 0.600 4.560 3.960 0.000 0.000 0.293 203 G HA3 0.600 4.560 3.960 0.000 0.000 0.293 203 G C -1.352 173.085 174.900 -0.773 0.000 1.392 203 G CA -0.579 44.185 45.100 -0.560 0.000 0.810 203 G HN 0.831 nan 8.290 nan 0.000 0.508 204 M N 0.209 119.673 119.600 -0.226 0.000 2.267 204 M HA 0.593 5.073 4.480 0.000 0.000 0.289 204 M C -2.282 174.304 176.300 0.475 0.000 1.043 204 M CA -0.894 54.494 55.300 0.146 0.000 0.928 204 M CB 1.992 34.797 32.600 0.343 0.000 1.613 204 M HN 0.490 nan 8.290 nan 0.000 0.450 205 Y N 5.512 126.094 120.300 0.469 0.000 2.417 205 Y HA 0.637 5.188 4.550 0.000 0.000 0.336 205 Y C -1.762 174.298 175.900 0.267 0.000 0.961 205 Y CA -1.159 57.195 58.100 0.424 0.000 1.215 205 Y CB 0.919 39.625 38.460 0.409 0.000 1.120 205 Y HN 0.717 nan 8.280 nan 0.000 0.499 206 L N 7.204 128.578 121.223 0.251 0.000 2.257 206 L HA 0.505 4.845 4.340 0.000 0.000 0.290 206 L C -1.073 175.875 176.870 0.131 0.000 1.044 206 L CA -0.246 54.660 54.840 0.110 0.000 0.810 206 L CB 0.510 42.557 42.059 -0.020 0.000 1.193 206 L HN 0.629 nan 8.230 nan 0.000 0.425 207 M N 8.017 127.699 119.600 0.138 0.000 2.149 207 M HA 0.534 5.014 4.480 0.000 0.000 0.342 207 M C -0.564 175.758 176.300 0.037 0.000 1.068 207 M CA -0.268 55.122 55.300 0.150 0.000 0.991 207 M CB 1.382 34.095 32.600 0.187 0.000 1.596 207 M HN 0.728 nan 8.290 nan 0.000 0.439 208 M N 0.587 120.213 119.600 0.043 0.000 2.470 208 M HA 0.658 5.138 4.480 0.000 0.000 0.285 208 M C -1.341 174.987 176.300 0.047 0.000 1.213 208 M CA -0.703 54.613 55.300 0.027 0.000 0.901 208 M CB 2.242 34.840 32.600 -0.004 0.000 1.718 208 M HN 0.323 nan 8.290 nan 0.000 0.469 209 S N 0.997 116.729 115.700 0.053 0.000 2.616 209 S HA 0.622 5.092 4.470 0.000 0.000 0.277 209 S C 0.748 175.367 174.600 0.031 0.000 1.234 209 S CA -0.523 57.705 58.200 0.047 0.000 1.028 209 S CB 1.791 65.029 63.200 0.064 0.000 0.988 209 S HN 0.806 nan 8.310 nan 0.000 0.522 210 V N -1.331 118.596 119.914 0.021 0.000 3.368 210 V HA 0.182 4.302 4.120 0.000 0.000 0.255 210 V C 1.029 177.127 176.094 0.006 0.000 1.466 210 V CA 0.382 62.691 62.300 0.015 0.000 1.095 210 V CB -0.291 31.540 31.823 0.014 0.000 0.899 210 V HN 0.784 nan 8.190 nan 0.000 0.440 211 D N 0.961 121.361 120.400 -0.000 0.000 2.360 211 D HA 0.042 4.683 4.640 0.000 0.000 0.210 211 D C 0.732 177.019 176.300 -0.020 0.000 1.047 211 D CA 0.538 54.531 54.000 -0.011 0.000 0.854 211 D CB -0.579 40.214 40.800 -0.011 0.000 0.936 211 D HN 0.439 nan 8.370 nan 0.000 0.514 212 T N 0.639 115.176 114.554 -0.029 0.000 2.905 212 T HA 0.268 4.619 4.350 0.000 0.000 0.299 212 T C 0.148 174.803 174.700 -0.075 0.000 1.024 212 T CA -0.136 61.926 62.100 -0.063 0.000 1.151 212 T CB 1.476 70.281 68.868 -0.105 0.000 0.987 212 T HN -0.071 nan 8.240 nan 0.000 0.535 213 V N 4.731 124.601 119.914 -0.073 0.000 2.531 213 V HA 0.433 4.553 4.120 0.000 0.000 0.301 213 V C -0.138 175.906 176.094 -0.085 0.000 1.034 213 V CA -0.807 61.461 62.300 -0.054 0.000 0.865 213 V CB 1.722 33.529 31.823 -0.026 0.000 0.995 213 V HN 0.791 nan 8.190 nan 0.000 0.424 214 I N 6.780 127.284 120.570 -0.109 0.000 2.371 214 I HA 0.360 4.530 4.170 0.000 0.000 0.282 214 I C -2.456 173.629 176.117 -0.054 0.000 1.031 214 I CA -1.888 59.349 61.300 -0.104 0.000 1.180 214 I CB 1.811 39.700 38.000 -0.186 0.000 1.336 214 I HN 0.409 nan 8.210 nan 0.000 0.467 215 P HA 0.057 nan 4.420 nan 0.000 0.266 215 P C -2.331 174.961 177.300 -0.013 0.000 1.195 215 P CA -0.819 62.272 63.100 -0.016 0.000 0.768 215 P CB -0.195 31.498 31.700 -0.011 0.000 0.838 216 P HA -0.069 nan 4.420 nan 0.000 0.266 216 P C 0.986 178.285 177.300 -0.001 0.000 1.195 216 P CA 0.952 64.049 63.100 -0.006 0.000 0.768 216 P CB 0.269 31.966 31.700 -0.004 0.000 0.838 217 G N 1.796 110.597 108.800 0.002 0.000 2.322 217 G HA2 -0.338 3.622 3.960 0.000 0.000 0.264 217 G HA3 -0.338 3.622 3.960 0.000 0.000 0.264 217 G C 0.361 175.266 174.900 0.008 0.000 0.992 217 G CA 0.685 45.789 45.100 0.005 0.000 0.624 217 G HN 0.685 nan 8.290 nan 0.000 0.543 218 E N 1.238 121.442 120.200 0.007 0.000 2.603 218 E HA 0.205 4.555 4.350 0.000 0.000 0.242 218 E C 1.650 178.262 176.600 0.021 0.000 1.083 218 E CA 0.708 57.114 56.400 0.011 0.000 0.950 218 E CB 0.362 30.066 29.700 0.007 0.000 0.952 218 E HN 0.401 nan 8.360 nan 0.000 0.498 219 K N 2.946 123.357 120.400 0.018 0.000 2.059 219 K HA -0.118 4.202 4.320 0.000 0.000 0.212 219 K C -0.328 176.290 176.600 0.030 0.000 1.050 219 K CA 1.344 57.644 56.287 0.021 0.000 0.927 219 K CB 0.223 32.731 32.500 0.013 0.000 0.714 219 K HN 0.390 nan 8.250 nan 0.000 0.447 220 V N 1.235 121.167 119.914 0.030 0.000 2.610 220 V HA 0.240 4.360 4.120 0.000 0.000 0.298 220 V C -1.171 174.951 176.094 0.047 0.000 1.067 220 V CA -0.875 61.448 62.300 0.039 0.000 0.894 220 V CB 2.031 33.866 31.823 0.020 0.000 1.015 220 V HN -0.121 nan 8.190 nan 0.000 0.432 221 V N 4.662 124.629 119.914 0.087 0.000 2.444 221 V HA 0.479 4.600 4.120 0.000 0.000 0.294 221 V C -0.228 175.952 176.094 0.143 0.000 1.022 221 V CA -0.792 61.562 62.300 0.091 0.000 0.850 221 V CB 2.098 33.967 31.823 0.077 0.000 0.992 221 V HN 0.944 nan 8.190 nan 0.000 0.426 222 N N 2.503 121.246 118.700 0.071 0.000 2.456 222 N HA 0.730 5.471 4.740 0.000 0.000 0.288 222 N C -0.411 175.128 175.510 0.048 0.000 1.059 222 N CA -0.376 52.702 53.050 0.047 0.000 0.946 222 N CB 1.825 40.293 38.487 -0.031 0.000 1.150 222 N HN 0.854 nan 8.380 nan 0.000 0.479 223 A N 1.704 124.571 122.820 0.079 0.000 2.293 223 A HA 0.363 4.683 4.320 0.000 0.000 0.312 223 A C -1.193 176.361 177.584 -0.049 0.000 1.309 223 A CA -0.781 51.295 52.037 0.066 0.000 0.839 223 A CB 0.350 19.494 19.000 0.241 0.000 1.155 223 A HN 0.552 nan 8.150 nan 0.000 0.501 224 D N 1.717 122.002 120.400 -0.191 0.000 2.168 224 D HA 0.640 5.280 4.640 0.000 0.000 0.246 224 D C -0.432 175.780 176.300 -0.147 0.000 1.050 224 D CA 0.317 54.067 54.000 -0.417 0.000 0.857 224 D CB 1.667 41.799 40.800 -1.115 0.000 1.169 224 D HN 0.440 nan 8.370 nan 0.000 0.453 225 I N 0.977 121.592 120.570 0.074 0.000 2.533 225 I HA 0.384 4.554 4.170 0.000 0.000 0.290 225 I C -0.519 175.795 176.117 0.328 0.000 1.056 225 I CA -0.639 60.765 61.300 0.174 0.000 1.057 225 I CB 1.999 40.092 38.000 0.155 0.000 1.240 225 I HN 0.306 nan 8.210 nan 0.000 0.423 226 S N 4.308 120.162 115.700 0.256 0.000 2.543 226 S HA 0.771 5.241 4.470 0.000 0.000 0.273 226 S C -1.245 173.437 174.600 0.137 0.000 1.152 226 S CA -0.634 57.698 58.200 0.219 0.000 0.910 226 S CB 1.614 64.986 63.200 0.285 0.000 1.105 226 S HN 0.675 nan 8.310 nan 0.000 0.465 227 c N 1.750 120.410 118.600 0.099 0.000 3.090 227 c HA 0.679 5.249 4.570 0.000 0.000 0.305 227 c C -0.559 173.553 174.090 0.038 0.000 1.292 227 c CA -0.581 55.800 56.329 0.087 0.000 1.482 227 c CB 2.055 44.663 42.510 0.163 0.000 1.897 227 c HN 1.042 nan 8.230 nan 0.000 0.469 228 Q N 0.607 120.408 119.800 0.002 0.000 2.243 228 Q HA 0.421 4.761 4.340 0.000 0.000 0.252 228 Q C -1.556 174.414 176.000 -0.050 0.000 0.909 228 Q CA -0.280 55.496 55.803 -0.044 0.000 0.922 228 Q CB 0.934 29.620 28.738 -0.087 0.000 1.215 228 Q HN 0.732 nan 8.270 nan 0.000 0.427 229 Y N 3.189 123.378 120.300 -0.185 0.000 2.336 229 Y HA 0.209 4.759 4.550 0.000 0.000 0.335 229 Y C -0.316 175.318 175.900 -0.442 0.000 1.046 229 Y CA 0.404 58.383 58.100 -0.201 0.000 1.198 229 Y CB 0.794 39.147 38.460 -0.178 0.000 1.182 229 Y HN 0.621 nan 8.280 nan 0.000 0.502 230 K N 6.204 126.041 120.400 -0.937 0.000 2.826 230 K HA 0.238 4.559 4.320 0.000 0.000 0.206 230 K C -0.803 175.328 176.600 -0.782 0.000 1.116 230 K CA -0.138 55.416 56.287 -1.223 0.000 1.045 230 K CB 0.445 32.413 32.500 -0.887 0.000 0.758 230 K HN 0.601 nan 8.250 nan 0.000 0.465 231 M N -0.504 118.621 119.600 -0.792 0.000 2.792 231 M HA 0.348 4.828 4.480 0.000 0.000 0.290 231 M C 0.049 176.365 176.300 0.027 0.000 1.155 231 M CA -0.899 54.209 55.300 -0.319 0.000 0.781 231 M CB 0.165 32.539 32.600 -0.377 0.000 1.741 231 M HN -0.105 nan 8.290 nan 0.000 0.473 232 Y N 1.404 121.760 120.300 0.094 0.000 2.385 232 Y HA 0.143 4.693 4.550 0.000 0.000 0.346 232 Y C -1.540 174.488 175.900 0.214 0.000 1.270 232 Y CA -0.813 57.337 58.100 0.085 0.000 1.472 232 Y CB -0.427 38.011 38.460 -0.036 0.000 1.354 232 Y HN 0.274 nan 8.280 nan 0.000 0.611 233 P HA 0.007 nan 4.420 nan 0.000 0.268 233 P C -0.859 176.483 177.300 0.069 0.000 1.205 233 P CA 0.212 63.390 63.100 0.129 0.000 0.771 233 P CB 0.422 32.166 31.700 0.073 0.000 0.858 234 M N 1.695 121.176 119.600 -0.198 0.000 2.602 234 M HA 0.569 5.049 4.480 0.000 0.000 0.312 234 M C -1.175 174.885 176.300 -0.400 0.000 1.181 234 M CA -0.611 54.551 55.300 -0.229 0.000 0.910 234 M CB 2.154 34.449 32.600 -0.509 0.000 1.723 234 M HN 0.166 nan 8.290 nan 0.000 0.459 235 H N 0.933 119.817 119.070 -0.309 0.000 2.646 235 H HA 0.533 5.089 4.556 0.000 0.000 0.328 235 H C -0.971 174.245 175.328 -0.187 0.000 0.998 235 H CA -0.458 55.372 56.048 -0.363 0.000 1.225 235 H CB 1.715 31.046 29.762 -0.719 0.000 1.457 235 H HN 0.567 nan 8.280 nan 0.000 0.505 236 V N 5.335 125.254 119.914 0.009 0.000 2.572 236 V HA -0.046 4.074 4.120 0.000 0.000 0.291 236 V C 0.608 176.824 176.094 0.205 0.000 1.039 236 V CA 0.493 62.843 62.300 0.083 0.000 1.055 236 V CB -0.266 31.576 31.823 0.031 0.000 0.969 236 V HN 0.866 nan 8.190 nan 0.000 0.482 237 F N 1.786 121.829 119.950 0.154 0.000 2.789 237 F HA 0.862 5.389 4.527 -0.000 0.000 0.320 237 F C 0.416 176.324 175.800 0.181 0.000 1.079 237 F CA 0.058 58.162 58.000 0.174 0.000 1.205 237 F CB 0.161 39.292 39.000 0.218 0.000 1.046 237 F HN 0.507 nan 8.300 nan 0.000 0.586 238 A N 0.511 123.277 122.820 -0.090 0.000 2.609 238 A HA 0.744 5.064 4.320 0.000 0.000 0.291 238 A C -2.038 175.682 177.584 0.225 0.000 1.096 238 A CA -0.545 51.528 52.037 0.060 0.000 0.684 238 A CB 1.131 20.103 19.000 -0.046 0.000 1.282 238 A HN 0.642 nan 8.150 nan 0.000 0.412 239 Y N -1.034 119.439 120.300 0.289 0.000 2.581 239 Y HA 0.853 5.403 4.550 0.000 0.000 0.337 239 Y C -0.940 175.059 175.900 0.166 0.000 1.108 239 Y CA -0.906 57.367 58.100 0.288 0.000 1.033 239 Y CB 1.248 39.796 38.460 0.146 0.000 1.318 239 Y HN 0.929 nan 8.280 nan 0.000 0.459 240 R N 2.643 123.135 120.500 -0.013 0.000 2.686 240 R HA 0.812 5.152 4.340 0.000 0.000 0.283 240 R C -1.711 174.663 176.300 0.124 0.000 0.978 240 R CA -0.978 54.912 56.100 -0.350 0.000 0.897 240 R CB 2.379 31.908 30.300 -1.285 0.000 1.192 240 R HN 1.016 nan 8.270 nan 0.000 0.457 241 V N 0.518 120.510 119.914 0.129 0.000 2.815 241 V HA 0.673 4.793 4.120 0.000 0.000 0.314 241 V C -1.343 174.866 176.094 0.193 0.000 1.064 241 V CA -0.609 61.806 62.300 0.193 0.000 0.952 241 V CB 1.635 33.545 31.823 0.145 0.000 1.020 241 V HN 0.986 nan 8.190 nan 0.000 0.439 242 H N 1.080 120.215 119.070 0.109 0.000 2.966 242 H HA 0.785 5.341 4.556 0.000 0.000 0.347 242 H C -0.802 174.568 175.328 0.070 0.000 1.048 242 H CA 0.326 56.433 56.048 0.098 0.000 1.295 242 H CB 2.113 31.993 29.762 0.197 0.000 1.744 242 H HN 1.069 nan 8.280 nan 0.000 0.513 243 T N 3.015 117.206 114.554 -0.604 0.000 2.792 243 T HA 0.292 4.642 4.350 0.000 0.000 0.303 243 T C -0.574 173.943 174.700 -0.305 0.000 1.310 243 T CA -0.678 61.189 62.100 -0.388 0.000 1.007 243 T CB 1.184 69.932 68.868 -0.200 0.000 1.335 243 T HN 0.728 nan 8.240 nan 0.000 0.504 244 H N -0.548 118.418 119.070 -0.173 0.000 3.188 244 H HA 0.314 4.870 4.556 0.000 0.000 0.204 244 H C 0.746 176.007 175.328 -0.110 0.000 1.565 244 H CA -0.537 55.432 56.048 -0.132 0.000 1.695 244 H CB 0.417 30.162 29.762 -0.030 0.000 1.392 244 H HN 0.683 nan 8.280 nan 0.000 0.965 245 H N -0.302 118.864 119.070 0.160 0.000 2.521 245 H HA -0.028 4.528 4.556 0.000 0.000 0.286 245 H C 1.616 177.004 175.328 0.100 0.000 1.034 245 H CA 0.788 56.891 56.048 0.092 0.000 1.278 245 H CB 0.055 29.850 29.762 0.056 0.000 1.386 245 H HN 0.251 nan 8.280 nan 0.000 0.567 246 L N -0.472 120.896 121.223 0.241 0.000 2.558 246 L HA 0.145 4.485 4.340 0.000 0.000 0.225 246 L C 1.302 178.345 176.870 0.289 0.000 1.128 246 L CA -0.169 54.826 54.840 0.258 0.000 0.868 246 L CB 0.031 42.237 42.059 0.245 0.000 1.006 246 L HN 0.177 nan 8.230 nan 0.000 0.454 247 G N -0.094 108.800 108.800 0.158 0.000 2.380 247 G HA2 0.186 4.146 3.960 0.000 0.000 0.262 247 G HA3 0.186 4.146 3.960 0.000 0.000 0.262 247 G C 0.577 175.397 174.900 -0.134 0.000 1.243 247 G CA -0.310 44.684 45.100 -0.178 0.000 0.865 247 G HN -0.057 nan 8.290 nan 0.000 0.513 248 K N 0.894 121.188 120.400 -0.176 0.000 2.240 248 K HA 0.205 4.525 4.320 0.000 0.000 0.202 248 K C 0.522 177.052 176.600 -0.117 0.000 1.053 248 K CA 0.317 56.544 56.287 -0.100 0.000 0.973 248 K CB 0.463 32.923 32.500 -0.067 0.000 0.924 248 K HN 0.414 nan 8.250 nan 0.000 0.477 249 V N 0.588 120.404 119.914 -0.163 0.000 3.048 249 V HA 0.462 4.582 4.120 0.000 0.000 0.303 249 V C -1.905 174.097 176.094 -0.153 0.000 1.214 249 V CA -0.820 61.404 62.300 -0.126 0.000 0.984 249 V CB 2.399 34.175 31.823 -0.079 0.000 1.054 249 V HN -0.150 nan 8.190 nan 0.000 0.430 250 V N 4.896 124.747 119.914 -0.105 0.000 2.577 250 V HA 0.807 4.927 4.120 0.000 0.000 0.303 250 V C -0.202 175.860 176.094 -0.052 0.000 1.042 250 V CA -0.229 62.023 62.300 -0.080 0.000 0.872 250 V CB 1.987 33.774 31.823 -0.060 0.000 0.998 250 V HN 1.004 nan 8.190 nan 0.000 0.423 251 S N 2.087 117.781 115.700 -0.010 0.000 2.569 251 S HA 0.912 5.382 4.470 0.000 0.000 0.280 251 S C -0.034 174.555 174.600 -0.018 0.000 1.111 251 S CA -0.614 57.550 58.200 -0.060 0.000 0.887 251 S CB 2.210 65.458 63.200 0.080 0.000 1.095 251 S HN 1.144 nan 8.310 nan 0.000 0.476 252 G N 0.725 109.370 108.800 -0.258 0.000 2.571 252 G HA2 0.738 4.698 3.960 0.000 0.000 0.304 252 G HA3 0.738 4.698 3.960 0.000 0.000 0.304 252 G C -2.144 172.517 174.900 -0.398 0.000 1.314 252 G CA -0.465 44.550 45.100 -0.142 0.000 0.975 252 G HN 0.471 nan 8.290 nan 0.000 0.485 253 Y N -0.484 119.799 120.300 -0.029 0.000 2.597 253 Y HA 0.599 5.149 4.550 -0.000 0.000 0.340 253 Y C 0.126 175.895 175.900 -0.217 0.000 1.097 253 Y CA -1.098 56.964 58.100 -0.063 0.000 1.037 253 Y CB 2.300 40.821 38.460 0.101 0.000 1.305 253 Y HN 0.588 nan 8.280 nan 0.000 0.463 254 R N 1.608 122.062 120.500 -0.077 0.000 2.346 254 R HA 0.772 5.112 4.340 0.000 0.000 0.311 254 R C -2.002 174.119 176.300 -0.298 0.000 0.983 254 R CA -0.552 55.420 56.100 -0.213 0.000 0.880 254 R CB 1.008 31.188 30.300 -0.199 0.000 1.100 254 R HN 0.567 nan 8.270 nan 0.000 0.453 255 V N 5.614 125.258 119.914 -0.450 0.000 2.378 255 V HA 0.467 4.587 4.120 0.000 0.000 0.288 255 V C -0.217 175.662 176.094 -0.358 0.000 1.016 255 V CA -0.736 61.201 62.300 -0.605 0.000 0.840 255 V CB 1.289 32.480 31.823 -1.053 0.000 0.994 255 V HN 0.735 nan 8.190 nan 0.000 0.431 256 R N 4.330 124.678 120.500 -0.253 0.000 2.476 256 R HA 0.413 4.753 4.340 0.000 0.000 0.305 256 R C -0.089 176.145 176.300 -0.111 0.000 0.965 256 R CA -0.459 55.549 56.100 -0.154 0.000 0.867 256 R CB 0.818 31.049 30.300 -0.115 0.000 1.176 256 R HN 0.774 nan 8.270 nan 0.000 0.447 257 N N 2.982 121.631 118.700 -0.086 0.000 2.735 257 N HA -0.210 4.530 4.740 0.000 0.000 0.248 257 N C 0.613 176.096 175.510 -0.044 0.000 1.083 257 N CA 1.567 54.587 53.050 -0.051 0.000 0.703 257 N CB -1.130 37.338 38.487 -0.032 0.000 1.005 257 N HN 1.106 nan 8.380 nan 0.000 0.550 258 G N -0.607 108.147 108.800 -0.077 0.000 2.245 258 G HA2 -0.398 3.562 3.960 0.000 0.000 0.264 258 G HA3 -0.398 3.562 3.960 0.000 0.000 0.264 258 G C -0.093 174.820 174.900 0.022 0.000 0.985 258 G CA 0.859 45.941 45.100 -0.029 0.000 0.625 258 G HN 0.708 nan 8.290 nan 0.000 0.536 259 Q N -0.195 119.592 119.800 -0.021 0.000 2.261 259 Q HA 0.443 4.783 4.340 0.000 0.000 0.252 259 Q C -0.762 175.228 176.000 -0.016 0.000 0.915 259 Q CA -0.872 54.965 55.803 0.057 0.000 0.915 259 Q CB 0.384 29.139 28.738 0.029 0.000 1.204 259 Q HN 0.316 nan 8.270 nan 0.000 0.421 260 W N 2.732 123.993 121.300 -0.065 0.000 2.335 260 W HA 0.321 4.981 4.660 0.000 0.000 0.307 260 W C -0.470 176.098 176.519 0.083 0.000 1.117 260 W CA -0.375 56.946 57.345 -0.041 0.000 1.228 260 W CB 1.716 31.051 29.460 -0.208 0.000 1.240 260 W HN 0.390 nan 8.180 nan 0.000 0.468 261 T N 4.977 119.679 114.554 0.246 0.000 2.772 261 T HA 0.287 4.637 4.350 0.000 0.000 0.288 261 T C -0.566 174.238 174.700 0.174 0.000 0.994 261 T CA -0.689 61.521 62.100 0.183 0.000 0.951 261 T CB 0.705 69.606 68.868 0.055 0.000 0.933 261 T HN 0.216 nan 8.240 nan 0.000 0.447 262 L N 4.735 126.028 121.223 0.116 0.000 2.499 262 L HA 0.268 4.609 4.340 0.000 0.000 0.273 262 L C 0.728 177.456 176.870 -0.237 0.000 1.195 262 L CA 0.640 55.344 54.840 -0.227 0.000 0.882 262 L CB -0.032 41.918 42.059 -0.182 0.000 1.133 262 L HN 0.730 nan 8.230 nan 0.000 0.483 263 I N 3.132 123.475 120.570 -0.379 0.000 2.685 263 I HA 0.314 4.484 4.170 0.000 0.000 0.251 263 I C 1.029 176.880 176.117 -0.443 0.000 1.102 263 I CA 0.618 61.745 61.300 -0.288 0.000 1.442 263 I CB 0.052 37.904 38.000 -0.247 0.000 1.194 263 I HN 0.755 nan 8.210 nan 0.000 0.448 264 G N 0.626 109.008 108.800 -0.697 0.000 2.667 264 G HA2 0.603 4.563 3.960 0.000 0.000 0.294 264 G HA3 0.603 4.563 3.960 0.000 0.000 0.294 264 G C -1.613 172.797 174.900 -0.817 0.000 1.467 264 G CA -0.533 43.848 45.100 -1.198 0.000 0.852 264 G HN 0.036 nan 8.290 nan 0.000 0.521 265 R N 0.393 120.547 120.500 -0.577 0.000 2.564 265 R HA 0.707 5.047 4.340 0.000 0.000 0.284 265 R C -1.429 174.799 176.300 -0.121 0.000 1.031 265 R CA -0.646 55.290 56.100 -0.274 0.000 0.904 265 R CB 2.212 32.392 30.300 -0.200 0.000 1.199 265 R HN 0.628 nan 8.270 nan 0.000 0.443 266 Q N 2.028 121.796 119.800 -0.054 0.000 2.522 266 Q HA 0.279 4.619 4.340 0.000 0.000 0.285 266 Q C -1.947 174.025 176.000 -0.047 0.000 0.982 266 Q CA -0.843 54.944 55.803 -0.026 0.000 0.805 266 Q CB 1.657 30.446 28.738 0.086 0.000 1.457 266 Q HN 0.583 nan 8.270 nan 0.000 0.394 267 N N 2.975 121.636 118.700 -0.065 0.000 2.420 267 N HA 0.300 5.040 4.740 0.000 0.000 0.249 267 N C -1.951 173.527 175.510 -0.054 0.000 1.033 267 N CA -1.887 51.125 53.050 -0.063 0.000 0.944 267 N CB 1.212 39.664 38.487 -0.059 0.000 1.113 267 N HN 0.452 nan 8.380 nan 0.000 0.502 268 P HA -0.089 nan 4.420 nan 0.000 0.236 268 P C 0.270 177.527 177.300 -0.070 0.000 1.172 268 P CA 0.876 63.937 63.100 -0.065 0.000 0.759 268 P CB 0.534 32.167 31.700 -0.111 0.000 0.843 269 Q N -1.102 118.660 119.800 -0.064 0.000 2.408 269 Q HA 0.114 4.454 4.340 0.000 0.000 0.205 269 Q C 0.828 176.815 176.000 -0.022 0.000 0.919 269 Q CA 0.100 55.867 55.803 -0.059 0.000 0.932 269 Q CB -0.225 28.491 28.738 -0.036 0.000 1.058 269 Q HN 0.275 nan 8.270 nan 0.000 0.517 270 L N 1.549 122.760 121.223 -0.020 0.000 2.456 270 L HA 0.288 4.628 4.340 0.000 0.000 0.257 270 L C -2.007 174.871 176.870 0.014 0.000 1.162 270 L CA -2.246 52.590 54.840 -0.007 0.000 0.808 270 L CB -0.468 41.571 42.059 -0.033 0.000 1.136 270 L HN -0.116 nan 8.230 nan 0.000 0.466 271 P HA -0.041 nan 4.420 nan 0.000 0.261 271 P C -0.985 176.307 177.300 -0.013 0.000 1.165 271 P CA 0.369 63.447 63.100 -0.037 0.000 0.759 271 P CB 0.114 31.753 31.700 -0.101 0.000 0.772 272 Q N 1.815 121.551 119.800 -0.106 0.000 3.150 272 Q HA 0.437 4.777 4.340 0.000 0.000 0.297 272 Q C 0.134 175.916 176.000 -0.364 0.000 1.382 272 Q CA -0.452 55.260 55.803 -0.152 0.000 1.059 272 Q CB 0.342 29.012 28.738 -0.113 0.000 1.559 272 Q HN 0.472 nan 8.270 nan 0.000 0.548 273 A N 0.607 123.124 122.820 -0.504 0.000 2.248 273 A HA 0.637 4.957 4.320 0.000 0.000 0.316 273 A C -0.806 176.250 177.584 -0.878 0.000 1.101 273 A CA -0.525 51.072 52.037 -0.732 0.000 0.875 273 A CB 0.596 19.071 19.000 -0.875 0.000 1.207 273 A HN 0.439 nan 8.150 nan 0.000 0.504 274 F N 0.284 119.840 119.950 -0.658 0.000 2.420 274 F HA 0.452 4.979 4.527 0.000 0.000 0.352 274 F C -0.449 174.949 175.800 -0.671 0.000 1.108 274 F CA 0.844 58.529 58.000 -0.525 0.000 1.162 274 F CB 0.656 39.450 39.000 -0.343 0.000 1.118 274 F HN 0.381 nan 8.300 nan 0.000 0.510 275 Y N 4.264 124.342 120.300 -0.371 0.000 2.420 275 Y HA 0.405 4.955 4.550 0.000 0.000 0.334 275 Y C -2.055 173.726 175.900 -0.197 0.000 1.094 275 Y CA -2.772 55.123 58.100 -0.341 0.000 1.126 275 Y CB 1.060 39.204 38.460 -0.528 0.000 1.217 275 Y HN 0.372 nan 8.280 nan 0.000 0.462 276 P HA 0.075 nan 4.420 nan 0.000 0.275 276 P C -0.470 176.977 177.300 0.245 0.000 1.228 276 P CA -0.085 63.131 63.100 0.193 0.000 0.786 276 P CB 1.375 33.181 31.700 0.177 0.000 0.927 277 V N 3.714 123.790 119.914 0.270 0.000 2.811 277 V HA -0.037 4.083 4.120 0.000 0.000 0.302 277 V C 2.247 178.390 176.094 0.083 0.000 1.063 277 V CA 0.123 62.563 62.300 0.233 0.000 1.088 277 V CB 0.470 32.413 31.823 0.201 0.000 0.982 277 V HN 0.714 nan 8.190 nan 0.000 0.485 278 E N 3.825 123.977 120.200 -0.081 0.000 2.058 278 E HA -0.183 4.167 4.350 0.000 0.000 0.194 278 E C 0.246 176.626 176.600 -0.367 0.000 0.997 278 E CA 1.592 57.795 56.400 -0.329 0.000 0.801 278 E CB -0.283 29.041 29.700 -0.626 0.000 0.746 278 E HN 0.889 nan 8.360 nan 0.000 0.450 279 H N -0.447 118.675 119.070 0.086 0.000 2.894 279 H HA 0.518 5.074 4.556 0.000 0.000 0.367 279 H C -2.602 172.786 175.328 0.100 0.000 1.144 279 H CA -2.594 53.504 56.048 0.085 0.000 1.180 279 H CB 1.715 31.513 29.762 0.060 0.000 1.758 279 H HN -0.083 nan 8.280 nan 0.000 0.541 280 P HA 0.013 nan 4.420 nan 0.000 0.265 280 P C -0.825 176.580 177.300 0.176 0.000 1.193 280 P CA 0.027 63.258 63.100 0.217 0.000 0.765 280 P CB 0.607 32.446 31.700 0.231 0.000 0.823 281 V N 4.060 124.041 119.914 0.112 0.000 2.525 281 V HA 0.248 4.369 4.120 0.000 0.000 0.299 281 V C -0.069 175.938 176.094 -0.144 0.000 1.034 281 V CA -0.687 61.617 62.300 0.006 0.000 0.863 281 V CB 1.839 33.646 31.823 -0.026 0.000 0.999 281 V HN 0.591 nan 8.190 nan 0.000 0.423 282 D N 4.281 124.521 120.400 -0.267 0.000 2.225 282 D HA 0.504 5.144 4.640 0.000 0.000 0.249 282 D C -0.771 175.272 176.300 -0.427 0.000 1.052 282 D CA -0.380 53.266 54.000 -0.589 0.000 0.909 282 D CB 2.633 43.018 40.800 -0.692 0.000 1.186 282 D HN 0.231 nan 8.370 nan 0.000 0.431 283 V N 1.404 120.991 119.914 -0.544 0.000 2.487 283 V HA 0.419 4.539 4.120 0.000 0.000 0.298 283 V C 0.093 175.790 176.094 -0.662 0.000 1.028 283 V CA -0.476 61.445 62.300 -0.631 0.000 0.860 283 V CB 1.701 32.996 31.823 -0.879 0.000 0.991 283 V HN 0.725 nan 8.190 nan 0.000 0.427 284 T N 3.680 118.025 114.554 -0.350 0.000 2.916 284 T HA 0.500 4.850 4.350 0.000 0.000 0.292 284 T C -0.480 174.347 174.700 0.211 0.000 1.055 284 T CA -0.469 61.607 62.100 -0.040 0.000 1.009 284 T CB 1.518 70.375 68.868 -0.019 0.000 1.118 284 T HN 0.415 nan 8.240 nan 0.000 0.497 285 F N 2.337 122.392 119.950 0.175 0.000 2.537 285 F HA 0.266 4.793 4.527 0.000 0.000 0.402 285 F C 1.472 177.290 175.800 0.030 0.000 1.005 285 F CA 1.980 60.037 58.000 0.095 0.000 1.203 285 F CB -0.404 38.567 39.000 -0.049 0.000 0.955 285 F HN 0.876 nan 8.300 nan 0.000 0.547 286 G N 3.294 112.149 108.800 0.092 0.000 2.308 286 G HA2 -0.253 3.708 3.960 0.000 0.000 0.221 286 G HA3 -0.253 3.708 3.960 0.000 0.000 0.221 286 G C 0.152 175.051 174.900 -0.002 0.000 1.032 286 G CA -0.042 45.114 45.100 0.094 0.000 0.623 286 G HN 0.644 nan 8.290 nan 0.000 0.506 287 D N 0.485 120.879 120.400 -0.009 0.000 2.362 287 D HA 0.533 5.173 4.640 0.000 0.000 0.238 287 D C 0.715 176.956 176.300 -0.100 0.000 1.212 287 D CA 0.410 54.356 54.000 -0.090 0.000 0.902 287 D CB 0.772 41.479 40.800 -0.154 0.000 1.180 287 D HN 0.373 nan 8.370 nan 0.000 0.445 288 I N 1.017 121.481 120.570 -0.177 0.000 2.498 288 I HA 0.208 4.378 4.170 0.000 0.000 0.290 288 I C -0.549 175.424 176.117 -0.241 0.000 1.032 288 I CA -0.696 60.497 61.300 -0.179 0.000 1.073 288 I CB 1.567 39.437 38.000 -0.217 0.000 1.251 288 I HN -0.006 nan 8.210 nan 0.000 0.426 289 L N 5.999 127.117 121.223 -0.175 0.000 2.275 289 L HA 0.720 5.060 4.340 0.000 0.000 0.288 289 L C 0.032 176.842 176.870 -0.100 0.000 1.046 289 L CA -0.268 54.455 54.840 -0.195 0.000 0.805 289 L CB 1.444 43.335 42.059 -0.280 0.000 1.193 289 L HN 0.659 nan 8.230 nan 0.000 0.426 290 A N 3.254 126.024 122.820 -0.084 0.000 2.414 290 A HA 0.959 5.279 4.320 0.000 0.000 0.306 290 A C -0.963 176.795 177.584 0.290 0.000 1.054 290 A CA -0.385 51.693 52.037 0.069 0.000 0.724 290 A CB 1.855 20.670 19.000 -0.309 0.000 1.267 290 A HN 0.750 nan 8.150 nan 0.000 0.418 291 A N 1.413 124.500 122.820 0.445 0.000 2.572 291 A HA 0.908 5.228 4.320 0.000 0.000 0.295 291 A C -0.574 177.255 177.584 0.407 0.000 1.072 291 A CA -0.612 51.649 52.037 0.374 0.000 0.691 291 A CB 1.443 20.565 19.000 0.204 0.000 1.291 291 A HN 1.302 nan 8.150 nan 0.000 0.404 292 R N 0.882 121.558 120.500 0.293 0.000 2.564 292 R HA 0.621 4.961 4.340 0.000 0.000 0.284 292 R C -1.891 174.432 176.300 0.038 0.000 1.031 292 R CA -0.306 55.892 56.100 0.164 0.000 0.904 292 R CB 1.406 31.834 30.300 0.214 0.000 1.199 292 R HN 0.775 nan 8.270 nan 0.000 0.443 293 c N 3.726 122.296 118.600 -0.050 0.000 2.351 293 c HA 0.563 5.133 4.570 0.000 0.000 0.326 293 c C -0.188 173.714 174.090 -0.313 0.000 1.272 293 c CA -0.667 55.508 56.329 -0.256 0.000 1.650 293 c CB 1.290 43.549 42.510 -0.419 0.000 2.257 293 c HN 0.539 nan 8.230 nan 0.000 0.505 294 V N 4.066 123.763 119.914 -0.361 0.000 2.370 294 V HA 0.530 4.650 4.120 0.000 0.000 0.279 294 V C -0.385 175.506 176.094 -0.338 0.000 1.029 294 V CA 0.018 62.187 62.300 -0.219 0.000 0.870 294 V CB 0.605 32.361 31.823 -0.112 0.000 0.984 294 V HN 0.718 nan 8.190 nan 0.000 0.451 295 F N 1.659 121.596 119.950 -0.023 0.000 2.661 295 F HA 0.807 5.335 4.527 0.000 0.000 0.347 295 F C 0.595 176.386 175.800 -0.014 0.000 1.086 295 F CA -0.570 57.417 58.000 -0.022 0.000 1.016 295 F CB 2.266 41.249 39.000 -0.029 0.000 1.368 295 F HN 0.339 nan 8.300 nan 0.000 0.505 296 T N -0.926 113.774 114.554 0.243 0.000 2.883 296 T HA 0.471 4.821 4.350 0.000 0.000 0.301 296 T C 0.324 175.076 174.700 0.087 0.000 1.158 296 T CA -0.470 61.702 62.100 0.120 0.000 1.007 296 T CB 1.724 70.641 68.868 0.082 0.000 1.186 296 T HN 0.786 nan 8.240 nan 0.000 0.499 297 G N 0.095 108.922 108.800 0.046 0.000 3.159 297 G HA2 0.186 4.146 3.960 0.000 0.000 0.232 297 G HA3 0.186 4.146 3.960 0.000 0.000 0.232 297 G C 0.117 175.029 174.900 0.019 0.000 1.116 297 G CA -0.275 44.837 45.100 0.019 0.000 0.767 297 G HN 0.681 nan 8.290 nan 0.000 0.547 298 E N 0.418 120.634 120.200 0.028 0.000 2.415 298 E HA 0.375 4.725 4.350 0.000 0.000 0.260 298 E C 1.274 177.886 176.600 0.020 0.000 1.016 298 E CA 0.781 57.194 56.400 0.022 0.000 0.924 298 E CB 0.509 30.223 29.700 0.023 0.000 0.961 298 E HN 0.280 nan 8.360 nan 0.000 0.459 299 G N 3.623 112.429 108.800 0.011 0.000 2.259 299 G HA2 -0.214 3.746 3.960 0.000 0.000 0.217 299 G HA3 -0.214 3.746 3.960 0.000 0.000 0.217 299 G C 0.178 175.079 174.900 0.001 0.000 1.001 299 G CA -0.575 44.528 45.100 0.006 0.000 0.627 299 G HN 0.377 nan 8.290 nan 0.000 0.501 300 R N 0.705 121.206 120.500 0.002 0.000 2.349 300 R HA 0.583 4.923 4.340 0.000 0.000 0.299 300 R C 0.927 177.225 176.300 -0.004 0.000 1.027 300 R CA 0.271 56.369 56.100 -0.004 0.000 0.958 300 R CB 1.201 31.497 30.300 -0.008 0.000 1.047 300 R HN 0.167 nan 8.270 nan 0.000 0.468 301 T N 1.050 115.601 114.554 -0.006 0.000 3.057 301 T HA 0.070 4.420 4.350 0.000 0.000 0.254 301 T C 0.064 174.762 174.700 -0.003 0.000 1.094 301 T CA 0.921 63.019 62.100 -0.004 0.000 1.088 301 T CB 0.428 69.293 68.868 -0.004 0.000 0.934 301 T HN 0.518 nan 8.240 nan 0.000 0.497 302 E N 0.162 120.359 120.200 -0.004 0.000 2.355 302 E HA 0.690 5.040 4.350 0.000 0.000 0.261 302 E C -0.831 175.766 176.600 -0.004 0.000 0.943 302 E CA -1.116 55.283 56.400 -0.001 0.000 0.806 302 E CB 1.800 31.502 29.700 0.005 0.000 1.286 302 E HN 0.219 nan 8.360 nan 0.000 0.424 303 A N 0.715 123.538 122.820 0.006 0.000 2.407 303 A HA 0.349 4.669 4.320 0.000 0.000 0.248 303 A C -0.236 177.346 177.584 -0.004 0.000 1.082 303 A CA 0.105 52.145 52.037 0.004 0.000 0.785 303 A CB 0.237 19.250 19.000 0.022 0.000 1.020 303 A HN 0.426 nan 8.150 nan 0.000 0.489 304 T N 2.149 116.672 114.554 -0.052 0.000 2.792 304 T HA 0.592 4.942 4.350 0.000 0.000 0.280 304 T C -0.356 174.264 174.700 -0.133 0.000 0.990 304 T CA -0.246 61.773 62.100 -0.136 0.000 0.960 304 T CB 0.747 69.516 68.868 -0.166 0.000 0.939 304 T HN 0.902 nan 8.240 nan 0.000 0.439 305 H N 0.859 119.861 119.070 -0.113 0.000 2.771 305 H HA 0.703 5.259 4.556 0.000 0.000 0.344 305 H C -0.310 174.939 175.328 -0.132 0.000 1.260 305 H CA -1.434 54.540 56.048 -0.123 0.000 1.276 305 H CB 0.470 30.186 29.762 -0.078 0.000 1.881 305 H HN 0.263 nan 8.280 nan 0.000 0.615 306 I N 1.227 121.816 120.570 0.032 0.000 2.648 306 I HA 0.412 4.582 4.170 0.000 0.000 0.284 306 I C 1.053 177.209 176.117 0.065 0.000 1.153 306 I CA 1.105 62.391 61.300 -0.022 0.000 1.426 306 I CB 0.163 38.163 38.000 -0.001 0.000 1.381 306 I HN 0.973 nan 8.210 nan 0.000 0.571 307 G N 3.559 112.354 108.800 -0.009 0.000 2.349 307 G HA2 0.390 4.351 3.960 0.000 0.000 0.294 307 G HA3 0.390 4.351 3.960 0.000 0.000 0.294 307 G C 0.266 175.219 174.900 0.088 0.000 1.380 307 G CA -0.168 44.962 45.100 0.050 0.000 0.811 307 G HN 0.668 nan 8.290 nan 0.000 0.519 308 G N -1.006 107.853 108.800 0.099 0.000 2.813 308 G HA2 0.389 4.349 3.960 0.000 0.000 0.209 308 G HA3 0.389 4.349 3.960 0.000 0.000 0.209 308 G C 0.957 175.918 174.900 0.101 0.000 1.150 308 G CA 1.780 46.953 45.100 0.122 0.000 0.785 308 G HN 1.280 nan 8.290 nan 0.000 0.535 309 T N -2.659 111.938 114.554 0.071 0.000 2.923 309 T HA 0.422 4.772 4.350 0.000 0.000 0.281 309 T C 1.833 176.515 174.700 -0.029 0.000 0.995 309 T CA 0.524 62.618 62.100 -0.010 0.000 0.985 309 T CB 1.589 70.445 68.868 -0.020 0.000 1.114 309 T HN 0.089 nan 8.240 nan 0.000 0.548 310 S N 0.430 116.064 115.700 -0.111 0.000 2.442 310 S HA -0.112 4.358 4.470 0.000 0.000 0.236 310 S C 1.967 176.573 174.600 0.009 0.000 1.007 310 S CA 1.000 59.133 58.200 -0.113 0.000 0.965 310 S CB -1.048 62.102 63.200 -0.082 0.000 0.773 310 S HN 0.910 nan 8.310 nan 0.000 0.504 311 S N 0.914 116.609 115.700 -0.008 0.000 2.562 311 S HA 0.135 4.605 4.470 0.000 0.000 0.221 311 S C 0.188 174.749 174.600 -0.064 0.000 0.975 311 S CA -0.181 58.004 58.200 -0.025 0.000 0.918 311 S CB -0.206 62.970 63.200 -0.041 0.000 0.772 311 S HN 0.443 nan 8.310 nan 0.000 0.531 312 D N 0.937 121.323 120.400 -0.022 0.000 2.549 312 D HA 0.578 5.218 4.640 0.000 0.000 0.270 312 D C 0.051 176.351 176.300 -0.001 0.000 1.181 312 D CA -0.405 53.518 54.000 -0.128 0.000 1.070 312 D CB 0.749 41.460 40.800 -0.148 0.000 1.154 312 D HN 0.010 nan 8.370 nan 0.000 0.602 313 E N -0.225 119.838 120.200 -0.228 0.000 2.393 313 E HA 0.600 4.950 4.350 0.000 0.000 0.265 313 E C -0.712 175.609 176.600 -0.466 0.000 0.941 313 E CA -0.727 55.430 56.400 -0.404 0.000 0.801 313 E CB 2.425 31.849 29.700 -0.461 0.000 1.313 313 E HN 0.311 nan 8.360 nan 0.000 0.435 314 M N 0.575 119.918 119.600 -0.429 0.000 2.465 314 M HA 0.301 4.781 4.480 0.000 0.000 0.284 314 M C -1.369 174.959 176.300 0.048 0.000 1.212 314 M CA -0.688 54.502 55.300 -0.185 0.000 0.910 314 M CB 2.573 35.066 32.600 -0.179 0.000 1.725 314 M HN 0.545 nan 8.290 nan 0.000 0.477 315 c N 3.349 122.022 118.600 0.122 0.000 2.386 315 c HA 0.642 5.212 4.570 0.000 0.000 0.318 315 c C -1.357 172.779 174.090 0.075 0.000 1.128 315 c CA -0.356 56.062 56.329 0.148 0.000 1.438 315 c CB -0.611 42.044 42.510 0.242 0.000 1.987 315 c HN 0.969 nan 8.230 nan 0.000 0.426 316 N N 3.943 122.683 118.700 0.068 0.000 2.258 316 N HA 0.692 5.432 4.740 0.000 0.000 0.299 316 N C -1.553 173.972 175.510 0.026 0.000 1.047 316 N CA -0.637 52.417 53.050 0.007 0.000 0.814 316 N CB 2.083 40.596 38.487 0.044 0.000 1.413 316 N HN 0.550 nan 8.380 nan 0.000 0.478 317 L N 2.865 124.067 121.223 -0.034 0.000 2.372 317 L HA 0.460 4.800 4.340 0.000 0.000 0.273 317 L C -1.815 175.097 176.870 0.070 0.000 0.989 317 L CA -0.614 54.277 54.840 0.085 0.000 0.841 317 L CB 0.341 42.455 42.059 0.092 0.000 1.225 317 L HN 0.480 nan 8.230 nan 0.000 0.414 318 Y N 5.719 126.142 120.300 0.205 0.000 2.350 318 Y HA 0.505 5.055 4.550 0.000 0.000 0.340 318 Y C 0.169 176.282 175.900 0.355 0.000 1.006 318 Y CA -0.241 58.032 58.100 0.287 0.000 1.166 318 Y CB 1.069 39.695 38.460 0.276 0.000 1.168 318 Y HN 0.422 nan 8.280 nan 0.000 0.502 319 I N 5.315 126.170 120.570 0.474 0.000 2.371 319 I HA 0.251 4.422 4.170 0.000 0.000 0.282 319 I C -0.318 175.983 176.117 0.306 0.000 1.031 319 I CA -0.396 61.124 61.300 0.365 0.000 1.180 319 I CB 0.836 38.999 38.000 0.271 0.000 1.336 319 I HN 0.569 nan 8.210 nan 0.000 0.467 320 M N 8.258 127.913 119.600 0.092 0.000 2.185 320 M HA 0.344 4.824 4.480 0.000 0.000 0.357 320 M C -1.225 174.808 176.300 -0.446 0.000 1.260 320 M CA -0.011 55.108 55.300 -0.302 0.000 1.124 320 M CB 0.560 32.752 32.600 -0.679 0.000 1.600 320 M HN 0.525 nan 8.290 nan 0.000 0.467 321 Y N 3.427 123.607 120.300 -0.200 0.000 2.705 321 Y HA 0.780 5.330 4.550 0.000 0.000 0.332 321 Y C -1.888 174.209 175.900 0.328 0.000 1.157 321 Y CA -1.660 56.439 58.100 -0.002 0.000 1.091 321 Y CB 0.664 39.152 38.460 0.046 0.000 1.301 321 Y HN 0.638 nan 8.280 nan 0.000 0.488 322 Y N -0.010 120.718 120.300 0.712 0.000 2.512 322 Y HA 0.888 5.438 4.550 0.000 0.000 0.348 322 Y C -1.375 174.807 175.900 0.470 0.000 0.990 322 Y CA -2.626 55.768 58.100 0.490 0.000 1.033 322 Y CB 1.867 40.488 38.460 0.269 0.000 1.259 322 Y HN 0.759 nan 8.280 nan 0.000 0.461 323 M N 2.350 122.318 119.600 0.614 0.000 2.593 323 M HA 0.327 4.807 4.480 0.000 0.000 0.290 323 M C -0.937 175.570 176.300 0.346 0.000 1.244 323 M CA -1.081 54.494 55.300 0.458 0.000 0.857 323 M CB 2.428 35.258 32.600 0.384 0.000 1.738 323 M HN 0.645 nan 8.290 nan 0.000 0.461 324 E N 0.829 121.192 120.200 0.272 0.000 2.414 324 E HA 0.056 4.406 4.350 0.000 0.000 0.263 324 E C 0.677 177.262 176.600 -0.025 0.000 1.000 324 E CA 0.149 56.587 56.400 0.063 0.000 0.914 324 E CB 0.812 30.473 29.700 -0.065 0.000 0.948 324 E HN 0.819 nan 8.360 nan 0.000 0.444 325 A N 4.878 127.657 122.820 -0.068 0.000 1.927 325 A HA -0.296 4.024 4.320 0.000 0.000 0.220 325 A C 1.852 179.377 177.584 -0.099 0.000 1.185 325 A CA 2.422 54.428 52.037 -0.052 0.000 0.639 325 A CB -0.477 18.474 19.000 -0.081 0.000 0.820 325 A HN 0.684 nan 8.150 nan 0.000 0.451 326 K N -2.508 117.728 120.400 -0.273 0.000 2.504 326 K HA -0.063 4.257 4.320 0.000 0.000 0.195 326 K C 0.706 177.127 176.600 -0.298 0.000 1.036 326 K CA 1.239 57.333 56.287 -0.322 0.000 0.984 326 K CB -0.215 32.022 32.500 -0.439 0.000 0.788 326 K HN 0.501 nan 8.250 nan 0.000 0.488 327 Y N 0.648 120.858 120.300 -0.149 0.000 2.453 327 Y HA 0.409 4.959 4.550 0.000 0.000 0.247 327 Y C 0.842 176.748 175.900 0.010 0.000 1.124 327 Y CA -1.301 56.648 58.100 -0.251 0.000 1.243 327 Y CB 0.078 38.224 38.460 -0.523 0.000 1.213 327 Y HN 0.089 nan 8.280 nan 0.000 0.523 328 A N 2.058 124.989 122.820 0.186 0.000 2.462 328 A HA 0.535 4.855 4.320 0.000 0.000 0.243 328 A C -0.119 177.563 177.584 0.164 0.000 1.076 328 A CA -0.209 51.954 52.037 0.211 0.000 0.773 328 A CB -0.306 18.818 19.000 0.206 0.000 1.010 328 A HN 0.422 nan 8.150 nan 0.000 0.493 329 L N -0.084 121.244 121.223 0.174 0.000 2.401 329 L HA 0.649 4.989 4.340 0.000 0.000 0.266 329 L C 0.298 177.208 176.870 0.066 0.000 0.991 329 L CA -0.681 54.187 54.840 0.046 0.000 0.818 329 L CB 2.067 44.137 42.059 0.017 0.000 1.321 329 L HN 0.423 nan 8.230 nan 0.000 0.413 330 S N 1.643 117.205 115.700 -0.231 0.000 2.489 330 S HA 0.289 4.759 4.470 0.000 0.000 0.228 330 S C -0.301 174.277 174.600 -0.037 0.000 0.995 330 S CA 0.542 58.641 58.200 -0.168 0.000 0.934 330 S CB -0.524 62.567 63.200 -0.182 0.000 0.771 330 S HN 0.603 nan 8.310 nan 0.000 0.522 331 F N -0.813 119.300 119.950 0.272 0.000 2.650 331 F HA 0.728 5.255 4.527 0.000 0.000 0.310 331 F C -0.934 174.953 175.800 0.145 0.000 1.112 331 F CA -1.442 56.695 58.000 0.228 0.000 0.986 331 F CB 0.851 39.952 39.000 0.169 0.000 1.285 331 F HN -0.247 nan 8.300 nan 0.000 0.440 332 M N 1.589 121.332 119.600 0.239 0.000 2.531 332 M HA 0.741 5.221 4.480 0.000 0.000 0.286 332 M C -1.319 174.786 176.300 -0.324 0.000 1.232 332 M CA -0.474 54.756 55.300 -0.116 0.000 0.877 332 M CB 3.316 35.713 32.600 -0.338 0.000 1.726 332 M HN 0.789 nan 8.290 nan 0.000 0.463 333 T N 0.241 114.591 114.554 -0.341 0.000 2.903 333 T HA 0.528 4.878 4.350 0.000 0.000 0.299 333 T C -1.835 172.766 174.700 -0.165 0.000 1.093 333 T CA -0.648 61.317 62.100 -0.225 0.000 1.002 333 T CB 1.996 70.831 68.868 -0.054 0.000 1.127 333 T HN 0.823 nan 8.240 nan 0.000 0.488 334 c N 3.135 121.732 118.600 -0.005 0.000 2.442 334 c HA 0.669 5.239 4.570 0.000 0.000 0.335 334 c C 0.969 175.114 174.090 0.091 0.000 1.134 334 c CA -0.295 56.098 56.329 0.108 0.000 1.344 334 c CB -0.477 42.210 42.510 0.296 0.000 1.956 334 c HN 1.081 nan 8.230 nan 0.000 0.438 335 T N 1.171 115.762 114.554 0.062 0.000 3.252 335 T HA 0.362 4.712 4.350 0.000 0.000 0.286 335 T C 0.068 174.798 174.700 0.050 0.000 1.013 335 T CA -0.266 61.864 62.100 0.050 0.000 0.914 335 T CB -0.200 68.686 68.868 0.031 0.000 1.131 335 T HN 0.759 nan 8.240 nan 0.000 0.529 336 K N 0.847 121.286 120.400 0.066 0.000 2.279 336 K HA 0.627 4.947 4.320 0.000 0.000 0.238 336 K C -1.043 175.605 176.600 0.080 0.000 1.084 336 K CA -1.162 55.160 56.287 0.059 0.000 0.885 336 K CB 0.825 33.357 32.500 0.053 0.000 1.319 336 K HN -0.089 nan 8.250 nan 0.000 0.494 337 N N 1.281 120.025 118.700 0.073 0.000 2.727 337 N HA 0.071 4.811 4.740 0.000 0.000 0.252 337 N C 0.066 175.638 175.510 0.103 0.000 1.283 337 N CA -0.333 52.780 53.050 0.105 0.000 0.782 337 N CB 1.114 39.633 38.487 0.054 0.000 1.199 337 N HN 0.490 nan 8.380 nan 0.000 0.520 338 V N 0.296 120.272 119.914 0.104 0.000 2.667 338 V HA 0.360 4.480 4.120 0.000 0.000 0.252 338 V C 0.913 177.057 176.094 0.083 0.000 1.065 338 V CA 1.483 63.827 62.300 0.074 0.000 1.083 338 V CB -0.382 31.470 31.823 0.048 0.000 0.692 338 V HN 0.489 nan 8.190 nan 0.000 0.468 339 A N 0.261 123.157 122.820 0.127 0.000 3.218 339 A HA 0.696 5.016 4.320 0.000 0.000 0.321 339 A C -1.280 176.457 177.584 0.254 0.000 1.012 339 A CA -1.012 51.103 52.037 0.130 0.000 0.948 339 A CB 0.350 19.387 19.000 0.061 0.000 1.050 339 A HN 0.413 nan 8.150 nan 0.000 0.492 340 P HA -0.183 nan 4.420 nan 0.000 0.216 340 P C 0.604 178.082 177.300 0.298 0.000 1.153 340 P CA 1.414 64.660 63.100 0.242 0.000 0.858 340 P CB 0.303 32.066 31.700 0.105 0.000 0.789 341 D N -1.654 118.863 120.400 0.194 0.000 2.264 341 D HA -0.106 4.534 4.640 0.000 0.000 0.208 341 D C 1.753 178.162 176.300 0.182 0.000 0.966 341 D CA 0.680 54.774 54.000 0.156 0.000 0.864 341 D CB -0.687 40.169 40.800 0.094 0.000 0.933 341 D HN 0.172 nan 8.370 nan 0.000 0.499 342 M N -0.517 119.206 119.600 0.204 0.000 2.202 342 M HA -0.194 4.286 4.480 0.000 0.000 0.262 342 M C 1.069 177.492 176.300 0.205 0.000 1.063 342 M CA 1.252 56.653 55.300 0.168 0.000 1.097 342 M CB -0.146 32.489 32.600 0.058 0.000 1.382 342 M HN -0.111 nan 8.290 nan 0.000 0.413 343 F N 0.207 120.263 119.950 0.175 0.000 2.641 343 F HA -0.034 4.493 4.527 0.000 0.000 0.298 343 F C 2.145 177.889 175.800 -0.093 0.000 1.146 343 F CA 0.819 58.850 58.000 0.051 0.000 1.464 343 F CB -0.447 38.581 39.000 0.047 0.000 1.101 343 F HN 0.132 nan 8.300 nan 0.000 0.585 344 R N -0.418 120.139 120.500 0.095 0.000 2.189 344 R HA -0.086 4.254 4.340 0.000 0.000 0.223 344 R C 1.681 177.918 176.300 -0.105 0.000 1.092 344 R CA 1.674 57.777 56.100 0.005 0.000 0.989 344 R CB -0.711 29.603 30.300 0.024 0.000 0.876 344 R HN 0.324 nan 8.270 nan 0.000 0.457 345 T N -2.351 112.094 114.554 -0.181 0.000 3.134 345 T HA 0.242 4.592 4.350 0.000 0.000 0.260 345 T C 0.651 174.801 174.700 -0.917 0.000 1.027 345 T CA -0.371 61.519 62.100 -0.349 0.000 0.913 345 T CB -0.064 68.729 68.868 -0.125 0.000 1.046 345 T HN 0.041 nan 8.240 nan 0.000 0.553 346 I N 3.100 123.049 120.570 -1.036 0.000 2.618 346 I HA 0.251 4.421 4.170 0.000 0.000 0.284 346 I C -2.132 173.453 176.117 -0.888 0.000 1.146 346 I CA -2.312 58.077 61.300 -1.518 0.000 1.425 346 I CB 0.907 38.350 38.000 -0.929 0.000 1.383 346 I HN 0.050 nan 8.210 nan 0.000 0.562 347 P HA -0.030 nan 4.420 nan 0.000 0.266 347 P C 0.012 177.166 177.300 -0.242 0.000 1.193 347 P CA 0.084 62.938 63.100 -0.409 0.000 0.770 347 P CB 0.726 32.279 31.700 -0.244 0.000 0.836 348 A N 3.348 126.077 122.820 -0.151 0.000 2.019 348 A HA -0.212 4.109 4.320 0.000 0.000 0.219 348 A C 1.850 179.405 177.584 -0.048 0.000 1.164 348 A CA 1.675 53.655 52.037 -0.094 0.000 0.644 348 A CB -1.000 17.956 19.000 -0.073 0.000 0.805 348 A HN 0.750 nan 8.150 nan 0.000 0.449 349 E N 0.026 120.215 120.200 -0.019 0.000 2.204 349 E HA -0.078 4.273 4.350 0.000 0.000 0.195 349 E C 1.784 178.402 176.600 0.030 0.000 0.990 349 E CA 1.005 57.412 56.400 0.013 0.000 0.821 349 E CB -0.465 29.259 29.700 0.041 0.000 0.750 349 E HN 0.484 nan 8.360 nan 0.000 0.477 350 A N 1.386 124.238 122.820 0.053 0.000 2.125 350 A HA -0.114 4.206 4.320 0.000 0.000 0.219 350 A C 1.629 179.224 177.584 0.019 0.000 1.156 350 A CA 1.189 53.274 52.037 0.081 0.000 0.671 350 A CB -0.257 18.801 19.000 0.097 0.000 0.794 350 A HN 0.269 nan 8.150 nan 0.000 0.459 351 N N -0.624 118.070 118.700 -0.011 0.000 2.181 351 N HA 0.177 4.917 4.740 0.000 0.000 0.207 351 N C 0.186 175.682 175.510 -0.023 0.000 1.182 351 N CA 0.171 53.209 53.050 -0.021 0.000 0.893 351 N CB 0.550 39.020 38.487 -0.028 0.000 1.032 351 N HN 0.702 nan 8.380 nan 0.000 0.513 352 I N -0.273 120.285 120.570 -0.020 0.000 2.321 352 I HA 0.544 4.714 4.170 0.000 0.000 0.291 352 I C -2.724 173.378 176.117 -0.024 0.000 0.998 352 I CA -2.015 59.273 61.300 -0.021 0.000 1.227 352 I CB 1.298 39.286 38.000 -0.019 0.000 1.368 352 I HN -0.378 nan 8.210 nan 0.000 0.466 353 P HA 0.078 nan 4.420 nan 0.000 0.269 353 P C -0.339 176.942 177.300 -0.032 0.000 1.211 353 P CA 0.058 63.139 63.100 -0.031 0.000 0.781 353 P CB 0.589 32.274 31.700 -0.025 0.000 0.877 354 I N 0.000 120.547 120.570 -0.039 0.000 2.984 354 I HA 0.000 4.170 4.170 0.000 0.000 0.288 354 I CA 0.000 61.275 61.300 -0.043 0.000 1.566 354 I CB 0.000 37.965 38.000 -0.058 0.000 1.214 354 I HN 0.000 nan 8.210 nan 0.000 0.494