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 1yip_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 P 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 0.000 175.483 175.510 -0.045 0.000 1.280 45 N CA 0.000 53.030 53.050 -0.034 0.000 0.885 45 N CB 0.000 38.466 38.487 -0.036 0.000 1.341 46 E N 0.716 120.881 120.200 -0.059 0.000 2.250 46 E HA 0.112 4.462 4.350 -0.000 0.000 0.192 46 E C 0.847 177.390 176.600 -0.095 0.000 0.986 46 E CA 0.829 57.183 56.400 -0.078 0.000 0.849 46 E CB 0.185 29.828 29.700 -0.095 0.000 0.797 46 E HN 0.500 nan 8.360 nan 0.000 0.482 47 c N 0.745 119.290 118.600 -0.091 0.000 2.688 47 c HA 0.297 4.867 4.570 -0.000 0.000 0.297 47 c C 0.929 174.980 174.090 -0.064 0.000 1.308 47 c CA -0.388 55.885 56.329 -0.094 0.000 1.726 47 c CB -1.331 41.122 42.510 -0.096 0.000 1.982 47 c HN 0.398 nan 8.230 nan 0.000 0.604 48 L N -0.722 120.469 121.223 -0.054 0.000 4.800 48 L HA -0.139 4.201 4.340 -0.000 0.000 0.412 48 L C 1.032 177.882 176.870 -0.033 0.000 1.063 48 L CA 0.754 55.571 54.840 -0.039 0.000 1.114 48 L CB -2.298 39.740 42.059 -0.035 0.000 2.089 48 L HN 0.505 nan 8.230 nan 0.000 0.686 49 G N 0.044 108.822 108.800 -0.037 0.000 2.378 49 G HA2 0.410 4.370 3.960 -0.000 0.000 0.255 49 G HA3 0.410 4.370 3.960 -0.000 0.000 0.255 49 G C 1.086 175.970 174.900 -0.027 0.000 1.270 49 G CA 0.341 45.422 45.100 -0.032 0.000 0.876 49 G HN 0.398 nan 8.290 nan 0.000 0.521 50 T N 0.539 115.079 114.554 -0.024 0.000 3.100 50 T HA 0.132 4.482 4.350 -0.000 0.000 0.253 50 T C 1.089 175.778 174.700 -0.019 0.000 1.118 50 T CA -0.165 61.923 62.100 -0.020 0.000 1.058 50 T CB 0.025 68.883 68.868 -0.018 0.000 0.953 50 T HN 0.261 nan 8.240 nan 0.000 0.515 51 I N 3.145 123.702 120.570 -0.021 0.000 2.618 51 I HA 0.303 4.473 4.170 -0.000 0.000 0.284 51 I C 1.407 177.514 176.117 -0.016 0.000 1.146 51 I CA -0.425 60.863 61.300 -0.020 0.000 1.425 51 I CB -0.212 37.773 38.000 -0.024 0.000 1.383 51 I HN 0.253 nan 8.210 nan 0.000 0.562 52 G N 7.696 116.488 108.800 -0.013 0.000 2.634 52 G HA2 0.306 4.266 3.960 -0.000 0.000 0.255 52 G HA3 0.306 4.266 3.960 -0.000 0.000 0.255 52 G C -1.226 173.671 174.900 -0.004 0.000 1.205 52 G CA -0.703 44.391 45.100 -0.010 0.000 0.884 52 G HN 0.521 nan 8.290 nan 0.000 0.549 53 P HA -0.044 nan 4.420 nan 0.000 0.218 53 P C 0.390 177.702 177.300 0.020 0.000 1.149 53 P CA 0.834 63.941 63.100 0.013 0.000 0.817 53 P CB 0.052 31.763 31.700 0.019 0.000 0.785 54 V N -0.826 119.087 119.914 -0.000 0.000 2.581 54 V HA 0.522 4.642 4.120 -0.000 0.000 0.303 54 V C -0.102 175.996 176.094 0.008 0.000 1.041 54 V CA -0.432 61.868 62.300 0.000 0.000 0.907 54 V CB 1.728 33.491 31.823 -0.099 0.000 0.994 54 V HN -0.154 nan 8.190 nan 0.000 0.442 55 T N 4.991 119.574 114.554 0.049 0.000 2.965 55 T HA 0.434 4.784 4.350 -0.000 0.000 0.306 55 T C -2.868 171.882 174.700 0.083 0.000 0.991 55 T CA -1.051 61.070 62.100 0.035 0.000 1.001 55 T CB 1.850 70.725 68.868 0.011 0.000 0.984 55 T HN 0.506 nan 8.240 nan 0.000 0.446 56 P HA 0.227 nan 4.420 nan 0.000 0.268 56 P C -0.031 177.304 177.300 0.059 0.000 1.204 56 P CA -0.181 62.980 63.100 0.101 0.000 0.768 56 P CB 0.740 32.472 31.700 0.053 0.000 0.842 57 L N 1.712 122.970 121.223 0.057 0.000 2.959 57 L HA 0.280 4.620 4.340 -0.000 0.000 0.259 57 L C 0.126 177.001 176.870 0.010 0.000 1.185 57 L CA 0.024 54.861 54.840 -0.005 0.000 0.998 57 L CB -0.302 41.705 42.059 -0.086 0.000 1.337 57 L HN 0.505 nan 8.230 nan 0.000 0.555 58 D N -2.831 117.589 120.400 0.033 0.000 3.860 58 D HA -0.116 4.524 4.640 -0.000 0.000 0.317 58 D C 0.326 176.658 176.300 0.053 0.000 1.230 58 D CA 0.088 54.108 54.000 0.033 0.000 0.851 58 D CB -0.280 40.535 40.800 0.025 0.000 1.414 58 D HN -0.148 nan 8.370 nan 0.000 0.546 59 A N -0.242 122.605 122.820 0.045 0.000 1.969 59 A HA 0.125 4.445 4.320 -0.000 0.000 0.218 59 A C 1.955 179.584 177.584 0.075 0.000 1.169 59 A CA 3.147 55.214 52.037 0.050 0.000 0.635 59 A CB -0.759 18.262 19.000 0.034 0.000 0.810 59 A HN 1.283 nan 8.150 nan 0.000 0.445 60 S N -1.607 114.140 115.700 0.078 0.000 2.526 60 S HA 0.220 4.690 4.470 -0.000 0.000 0.220 60 S C -0.278 174.394 174.600 0.121 0.000 1.017 60 S CA -0.185 58.071 58.200 0.094 0.000 0.930 60 S CB 0.048 63.282 63.200 0.056 0.000 0.856 60 S HN 0.328 nan 8.310 nan 0.000 0.497 61 D N 1.068 121.539 120.400 0.118 0.000 2.299 61 D HA 0.748 5.388 4.640 -0.000 0.000 0.243 61 D C -0.688 175.712 176.300 0.167 0.000 0.982 61 D CA -0.447 53.596 54.000 0.071 0.000 0.924 61 D CB 1.509 42.376 40.800 0.112 0.000 1.238 61 D HN 0.376 nan 8.370 nan 0.000 0.484 62 F N -1.553 118.429 119.950 0.054 0.000 2.693 62 F HA 0.798 5.325 4.527 -0.000 0.000 0.309 62 F C -1.406 174.376 175.800 -0.029 0.000 1.129 62 F CA -1.568 56.428 58.000 -0.006 0.000 0.948 62 F CB 0.938 39.944 39.000 0.010 0.000 1.315 62 F HN 0.308 nan 8.300 nan 0.000 0.447 63 A N 2.605 125.505 122.820 0.133 0.000 2.305 63 A HA 0.780 5.100 4.320 -0.000 0.000 0.322 63 A C -1.241 176.437 177.584 0.157 0.000 1.187 63 A CA -0.754 51.304 52.037 0.036 0.000 0.825 63 A CB 0.910 19.867 19.000 -0.071 0.000 1.164 63 A HN 0.835 nan 8.150 nan 0.000 0.498 64 L N 2.007 123.292 121.223 0.103 0.000 2.296 64 L HA 0.333 4.673 4.340 -0.000 0.000 0.286 64 L C -0.853 176.012 176.870 -0.009 0.000 1.023 64 L CA -0.650 54.243 54.840 0.089 0.000 0.812 64 L CB 1.712 43.836 42.059 0.109 0.000 1.223 64 L HN 0.726 nan 8.230 nan 0.000 0.421 65 D N 4.322 124.721 120.400 -0.001 0.000 2.373 65 D HA 0.393 5.033 4.640 -0.000 0.000 0.227 65 D C -0.515 175.773 176.300 -0.021 0.000 1.091 65 D CA -0.143 53.839 54.000 -0.029 0.000 0.840 65 D CB 0.817 41.602 40.800 -0.025 0.000 1.060 65 D HN 0.230 nan 8.370 nan 0.000 0.502 66 I N 4.761 125.305 120.570 -0.044 0.000 2.371 66 I HA 0.419 4.589 4.170 -0.000 0.000 0.282 66 I C -0.024 176.071 176.117 -0.037 0.000 1.031 66 I CA -0.747 60.540 61.300 -0.022 0.000 1.180 66 I CB 0.606 38.585 38.000 -0.035 0.000 1.336 66 I HN 0.040 nan 8.210 nan 0.000 0.467 67 R N 6.187 126.672 120.500 -0.026 0.000 2.538 67 R HA 0.498 4.838 4.340 -0.000 0.000 0.292 67 R C -0.554 175.719 176.300 -0.046 0.000 1.008 67 R CA -1.186 54.886 56.100 -0.047 0.000 0.896 67 R CB 2.461 32.731 30.300 -0.051 0.000 1.187 67 R HN 0.461 nan 8.270 nan 0.000 0.440 68 M N 4.223 123.783 119.600 -0.067 0.000 2.235 68 M HA 0.012 4.492 4.480 -0.000 0.000 0.336 68 M C -1.641 174.574 176.300 -0.143 0.000 1.146 68 M CA -1.475 53.758 55.300 -0.112 0.000 1.018 68 M CB -0.083 32.437 32.600 -0.134 0.000 1.694 68 M HN 0.168 nan 8.290 nan 0.000 0.451 69 P HA 0.150 nan 4.420 nan 0.000 0.226 69 P C 0.442 177.598 177.300 -0.241 0.000 1.783 69 P CA 0.206 63.215 63.100 -0.151 0.000 0.980 69 P CB -0.571 31.098 31.700 -0.052 0.000 1.967 70 G N 1.106 109.761 108.800 -0.243 0.000 2.314 70 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.292 70 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.292 70 G C 0.076 174.744 174.900 -0.386 0.000 1.059 70 G CA 0.012 44.953 45.100 -0.265 0.000 0.982 70 G HN 0.546 nan 8.290 nan 0.000 0.505 71 V N -2.436 117.152 119.914 -0.544 0.000 2.834 71 V HA 0.853 4.973 4.120 -0.000 0.000 0.301 71 V C 0.516 176.279 176.094 -0.552 0.000 1.066 71 V CA 0.059 61.863 62.300 -0.826 0.000 1.052 71 V CB 1.872 32.878 31.823 -1.362 0.000 1.021 71 V HN 0.428 nan 8.190 nan 0.000 0.480 72 T N 5.570 119.848 114.554 -0.461 0.000 3.060 72 T HA 0.411 4.761 4.350 -0.000 0.000 0.367 72 T C -2.609 172.050 174.700 -0.067 0.000 1.229 72 T CA -0.739 61.230 62.100 -0.219 0.000 1.104 72 T CB 0.839 69.645 68.868 -0.103 0.000 1.083 72 T HN 0.813 nan 8.240 nan 0.000 0.524 73 P HA 0.154 nan 4.420 nan 0.000 0.262 73 P C 0.350 177.689 177.300 0.066 0.000 1.199 73 P CA -0.065 63.110 63.100 0.126 0.000 0.763 73 P CB 1.059 32.627 31.700 -0.219 0.000 0.790 74 K N 1.053 121.536 120.400 0.138 0.000 2.354 74 K HA 0.089 4.409 4.320 -0.000 0.000 0.194 74 K C 0.474 177.099 176.600 0.041 0.000 1.038 74 K CA 0.327 56.662 56.287 0.080 0.000 1.052 74 K CB 0.575 33.144 32.500 0.113 0.000 0.861 74 K HN 0.440 nan 8.250 nan 0.000 0.535 75 E N -0.392 119.834 120.200 0.042 0.000 2.393 75 E HA 0.255 4.605 4.350 -0.000 0.000 0.273 75 E C -1.267 175.332 176.600 -0.002 0.000 0.918 75 E CA -0.462 55.942 56.400 0.006 0.000 0.773 75 E CB 1.868 31.566 29.700 -0.003 0.000 1.275 75 E HN -0.165 nan 8.360 nan 0.000 0.451 76 S N 1.756 117.448 115.700 -0.014 0.000 2.584 76 S HA 0.093 4.563 4.470 -0.000 0.000 0.270 76 S C -0.753 173.842 174.600 -0.007 0.000 1.346 76 S CA -0.019 58.171 58.200 -0.017 0.000 1.018 76 S CB 0.151 63.339 63.200 -0.020 0.000 0.899 76 S HN 0.629 nan 8.310 nan 0.000 0.542 77 D N 1.223 121.604 120.400 -0.031 0.000 3.038 77 D HA -0.126 4.514 4.640 -0.000 0.000 0.229 77 D C -0.810 175.552 176.300 0.104 0.000 1.182 77 D CA 0.862 54.892 54.000 0.050 0.000 0.852 77 D CB -0.712 40.190 40.800 0.170 0.000 0.932 77 D HN 0.425 nan 8.370 nan 0.000 0.406 78 T N 1.799 116.360 114.554 0.011 0.000 2.807 78 T HA 0.428 4.778 4.350 -0.000 0.000 0.279 78 T C -0.376 174.339 174.700 0.025 0.000 0.993 78 T CA -0.432 61.689 62.100 0.034 0.000 0.970 78 T CB 1.015 69.861 68.868 -0.036 0.000 0.950 78 T HN -0.005 nan 8.240 nan 0.000 0.441 79 Y N 2.394 122.701 120.300 0.013 0.000 2.369 79 Y HA 0.541 5.091 4.550 -0.000 0.000 0.337 79 Y C -0.306 175.581 175.900 -0.022 0.000 0.961 79 Y CA -1.274 56.864 58.100 0.063 0.000 1.186 79 Y CB 0.500 39.010 38.460 0.082 0.000 1.139 79 Y HN 0.561 nan 8.280 nan 0.000 0.494 80 F N 1.732 121.854 119.950 0.287 0.000 2.425 80 F HA 0.629 5.156 4.527 0.000 0.000 0.331 80 F C 0.085 175.841 175.800 -0.074 0.000 1.085 80 F CA -0.560 57.529 58.000 0.148 0.000 1.028 80 F CB 1.206 40.304 39.000 0.163 0.000 1.177 80 F HN 0.335 nan 8.300 nan 0.000 0.487 81 c N 3.640 122.142 118.600 -0.164 0.000 2.802 81 c HA 0.837 5.407 4.570 -0.000 0.000 0.307 81 c C -0.360 173.240 174.090 -0.817 0.000 1.222 81 c CA -0.799 55.150 56.329 -0.634 0.000 1.580 81 c CB 1.473 43.244 42.510 -1.231 0.000 2.119 81 c HN 0.884 nan 8.230 nan 0.000 0.479 82 M N 1.432 120.700 119.600 -0.552 0.000 2.622 82 M HA 0.788 5.268 4.480 -0.000 0.000 0.276 82 M C -0.806 175.568 176.300 0.124 0.000 1.265 82 M CA -0.120 55.083 55.300 -0.162 0.000 0.850 82 M CB 2.100 34.721 32.600 0.036 0.000 1.720 82 M HN 0.623 nan 8.290 nan 0.000 0.465 83 S N 1.401 117.329 115.700 0.380 0.000 2.599 83 S HA 0.889 5.359 4.470 -0.000 0.000 0.294 83 S C -0.983 173.842 174.600 0.374 0.000 1.094 83 S CA -0.730 57.727 58.200 0.428 0.000 0.931 83 S CB 2.268 65.754 63.200 0.476 0.000 1.093 83 S HN 1.000 nan 8.310 nan 0.000 0.488 84 M N 2.211 122.064 119.600 0.422 0.000 2.182 84 M HA 0.443 4.923 4.480 -0.000 0.000 0.266 84 M C -0.773 175.722 176.300 0.326 0.000 0.989 84 M CA -0.260 55.250 55.300 0.350 0.000 1.003 84 M CB 1.839 34.639 32.600 0.332 0.000 1.812 84 M HN 0.900 nan 8.290 nan 0.000 0.472 85 R N 2.623 123.215 120.500 0.154 0.000 2.539 85 R HA 0.446 4.786 4.340 -0.000 0.000 0.275 85 R C -0.856 175.395 176.300 -0.082 0.000 1.077 85 R CA -0.627 55.345 56.100 -0.213 0.000 1.097 85 R CB 0.735 30.799 30.300 -0.393 0.000 1.018 85 R HN 0.753 nan 8.270 nan 0.000 0.483 86 L N 6.507 127.619 121.223 -0.184 0.000 2.462 86 L HA 0.118 4.458 4.340 -0.000 0.000 0.272 86 L C -1.397 175.432 176.870 -0.068 0.000 1.166 86 L CA -1.143 53.670 54.840 -0.046 0.000 0.880 86 L CB 1.058 43.047 42.059 -0.116 0.000 1.142 86 L HN 0.671 nan 8.230 nan 0.000 0.473 87 P HA -0.055 nan 4.420 nan 0.000 0.223 87 P C 0.030 177.250 177.300 -0.132 0.000 1.151 87 P CA 0.644 63.668 63.100 -0.127 0.000 0.787 87 P CB -0.029 31.536 31.700 -0.225 0.000 0.788 88 V N -2.893 116.966 119.914 -0.091 0.000 2.617 88 V HA 0.398 4.518 4.120 -0.000 0.000 0.298 88 V C 0.895 176.972 176.094 -0.028 0.000 1.048 88 V CA -0.427 61.847 62.300 -0.044 0.000 0.964 88 V CB 1.694 33.545 31.823 0.047 0.000 1.004 88 V HN -0.208 nan 8.190 nan 0.000 0.466 89 D N 0.597 120.982 120.400 -0.025 0.000 2.355 89 D HA 0.080 4.720 4.640 -0.000 0.000 0.206 89 D C 0.710 177.004 176.300 -0.010 0.000 1.010 89 D CA 0.258 54.242 54.000 -0.026 0.000 0.875 89 D CB 0.656 41.439 40.800 -0.029 0.000 0.966 89 D HN 0.831 nan 8.370 nan 0.000 0.512 90 E N 1.769 121.974 120.200 0.009 0.000 2.428 90 E HA 0.025 4.375 4.350 -0.000 0.000 0.257 90 E C 0.614 177.217 176.600 0.005 0.000 1.197 90 E CA -0.156 56.255 56.400 0.018 0.000 0.974 90 E CB 0.661 30.386 29.700 0.042 0.000 0.976 90 E HN 0.224 nan 8.360 nan 0.000 0.463 91 E N 0.111 120.302 120.200 -0.014 0.000 2.392 91 E HA 0.387 4.737 4.350 -0.000 0.000 0.259 91 E C -0.991 175.533 176.600 -0.126 0.000 1.108 91 E CA -0.568 55.770 56.400 -0.103 0.000 0.916 91 E CB 0.917 30.533 29.700 -0.140 0.000 0.989 91 E HN 0.474 nan 8.360 nan 0.000 0.432 92 A N 1.988 124.615 122.820 -0.322 0.000 2.602 92 A HA 0.630 4.950 4.320 -0.000 0.000 0.290 92 A C -1.795 175.430 177.584 -0.598 0.000 1.114 92 A CA -0.886 51.010 52.037 -0.235 0.000 0.683 92 A CB 1.120 20.139 19.000 0.032 0.000 1.281 92 A HN 0.500 nan 8.150 nan 0.000 0.416 93 F N 0.311 120.260 119.950 -0.000 0.000 2.507 93 F HA 0.501 5.028 4.527 0.000 0.000 0.328 93 F C 0.007 175.779 175.800 -0.048 0.000 1.136 93 F CA -0.739 57.261 58.000 0.001 0.000 0.930 93 F CB 2.258 41.232 39.000 -0.043 0.000 1.166 93 F HN 0.258 nan 8.300 nan 0.000 0.436 94 V N 5.437 125.439 119.914 0.146 0.000 2.389 94 V HA 0.156 4.276 4.120 -0.000 0.000 0.264 94 V C 0.910 176.977 176.094 -0.045 0.000 1.049 94 V CA 0.023 62.337 62.300 0.024 0.000 0.932 94 V CB 0.539 32.449 31.823 0.144 0.000 1.011 94 V HN 0.793 nan 8.190 nan 0.000 0.475 95 I N -0.071 120.350 120.570 -0.249 0.000 4.227 95 I HA 0.601 4.771 4.170 -0.000 0.000 0.334 95 I C 0.156 176.087 176.117 -0.310 0.000 1.341 95 I CA 0.183 61.319 61.300 -0.273 0.000 1.123 95 I CB 0.837 38.623 38.000 -0.356 0.000 1.097 95 I HN 0.497 nan 8.210 nan 0.000 0.399 96 D N 0.158 120.283 120.400 -0.459 0.000 2.728 96 D HA 0.487 5.127 4.640 -0.000 0.000 0.249 96 D C -1.802 174.171 176.300 -0.546 0.000 1.225 96 D CA -0.260 53.551 54.000 -0.315 0.000 0.748 96 D CB 2.048 42.790 40.800 -0.095 0.000 1.326 96 D HN -0.016 nan 8.370 nan 0.000 0.426 97 F N 0.655 120.569 119.950 -0.060 0.000 2.588 97 F HA 0.498 5.025 4.527 0.000 0.000 0.310 97 F C -0.018 175.693 175.800 -0.148 0.000 1.082 97 F CA -0.845 57.012 58.000 -0.239 0.000 0.929 97 F CB 2.353 41.002 39.000 -0.586 0.000 1.254 97 F HN 0.002 nan 8.300 nan 0.000 0.455 98 K N 4.336 124.744 120.400 0.013 0.000 2.578 98 K HA 0.452 4.772 4.320 -0.000 0.000 0.250 98 K C -3.030 173.536 176.600 -0.057 0.000 0.955 98 K CA -2.049 54.245 56.287 0.011 0.000 0.825 98 K CB 1.998 34.496 32.500 -0.004 0.000 1.151 98 K HN 0.159 nan 8.250 nan 0.000 0.432 99 P HA 0.159 nan 4.420 nan 0.000 0.275 99 P C -1.134 176.016 177.300 -0.250 0.000 1.228 99 P CA -0.384 62.588 63.100 -0.213 0.000 0.786 99 P CB 0.751 32.219 31.700 -0.386 0.000 0.927 100 R N 1.524 121.843 120.500 -0.302 0.000 2.629 100 R HA 0.555 4.895 4.340 -0.000 0.000 0.277 100 R C -0.462 175.660 176.300 -0.296 0.000 1.637 100 R CA -0.639 55.320 56.100 -0.235 0.000 1.663 100 R CB 1.041 31.251 30.300 -0.149 0.000 1.228 100 R HN 0.447 nan 8.270 nan 0.000 0.632 101 A N 1.046 123.605 122.820 -0.435 0.000 2.290 101 A HA 0.362 4.682 4.320 -0.000 0.000 0.310 101 A C 0.316 177.780 177.584 -0.200 0.000 1.202 101 A CA -0.367 51.399 52.037 -0.451 0.000 0.837 101 A CB 1.010 19.441 19.000 -0.947 0.000 1.139 101 A HN 0.377 nan 8.150 nan 0.000 0.509 102 S N 3.197 118.842 115.700 -0.091 0.000 2.589 102 S HA 0.017 4.487 4.470 -0.000 0.000 0.306 102 S C 1.515 176.130 174.600 0.024 0.000 1.221 102 S CA -0.221 57.981 58.200 0.002 0.000 1.159 102 S CB -0.130 63.117 63.200 0.078 0.000 0.990 102 S HN 0.618 nan 8.310 nan 0.000 0.514 103 M N 2.618 122.240 119.600 0.036 0.000 2.296 103 M HA -0.086 4.394 4.480 -0.000 0.000 0.265 103 M C 1.700 178.045 176.300 0.075 0.000 1.064 103 M CA 1.019 56.371 55.300 0.086 0.000 1.109 103 M CB -1.177 31.473 32.600 0.084 0.000 1.396 103 M HN 0.601 nan 8.290 nan 0.000 0.430 104 D N -0.932 119.496 120.400 0.047 0.000 2.137 104 D HA -0.214 4.426 4.640 -0.000 0.000 0.189 104 D C 1.827 178.166 176.300 0.064 0.000 0.998 104 D CA 2.268 56.289 54.000 0.036 0.000 0.839 104 D CB -0.664 40.132 40.800 -0.006 0.000 0.962 104 D HN 0.340 nan 8.370 nan 0.000 0.446 105 T N -0.567 114.043 114.554 0.094 0.000 2.969 105 T HA 0.150 4.500 4.350 -0.000 0.000 0.250 105 T C 0.464 175.259 174.700 0.159 0.000 1.021 105 T CA -0.200 61.984 62.100 0.141 0.000 1.003 105 T CB 0.118 69.099 68.868 0.188 0.000 1.040 105 T HN -0.099 nan 8.240 nan 0.000 0.492 106 V N 3.428 123.408 119.914 0.110 0.000 2.488 106 V HA 0.260 4.380 4.120 -0.000 0.000 0.277 106 V C 1.185 177.365 176.094 0.143 0.000 1.046 106 V CA -0.328 61.962 62.300 -0.016 0.000 0.986 106 V CB 1.076 32.820 31.823 -0.131 0.000 0.989 106 V HN 0.491 nan 8.190 nan 0.000 0.475 107 H N 4.922 123.964 119.070 -0.046 0.000 2.361 107 H HA 0.146 4.703 4.556 0.000 0.000 0.308 107 H C 0.505 175.963 175.328 0.217 0.000 1.053 107 H CA 1.163 57.252 56.048 0.067 0.000 1.377 107 H CB 0.684 30.445 29.762 -0.002 0.000 1.434 107 H HN 0.841 nan 8.280 nan 0.000 0.548 108 H N -1.116 118.126 119.070 0.286 0.000 3.008 108 H HA 0.427 4.983 4.556 -0.000 0.000 0.354 108 H C -1.445 174.015 175.328 0.219 0.000 1.252 108 H CA -1.006 55.191 56.048 0.247 0.000 1.117 108 H CB 1.792 31.638 29.762 0.140 0.000 1.857 108 H HN 0.067 nan 8.280 nan 0.000 0.547 109 M N 2.624 122.386 119.600 0.271 0.000 2.393 109 M HA 0.443 4.923 4.480 -0.000 0.000 0.299 109 M C -1.279 175.104 176.300 0.139 0.000 1.103 109 M CA -0.668 54.684 55.300 0.087 0.000 0.910 109 M CB 3.079 35.709 32.600 0.050 0.000 1.659 109 M HN 0.361 nan 8.290 nan 0.000 0.445 110 L N 3.085 124.342 121.223 0.056 0.000 2.362 110 L HA 0.727 5.067 4.340 -0.000 0.000 0.271 110 L C -1.350 175.382 176.870 -0.230 0.000 1.002 110 L CA -1.017 53.735 54.840 -0.145 0.000 0.818 110 L CB 2.273 44.182 42.059 -0.251 0.000 1.298 110 L HN 0.532 nan 8.230 nan 0.000 0.420 111 L N 2.337 123.368 121.223 -0.321 0.000 2.356 111 L HA 0.635 4.975 4.340 -0.000 0.000 0.277 111 L C -1.218 175.438 176.870 -0.357 0.000 0.996 111 L CA 0.144 54.861 54.840 -0.205 0.000 0.822 111 L CB 1.461 43.486 42.059 -0.056 0.000 1.256 111 L HN 0.243 nan 8.230 nan 0.000 0.413 112 F N 2.076 122.129 119.950 0.171 0.000 2.556 112 F HA 0.817 5.344 4.527 -0.000 0.000 0.327 112 F C 0.867 176.807 175.800 0.234 0.000 1.059 112 F CA -0.672 57.423 58.000 0.158 0.000 0.953 112 F CB 2.048 41.128 39.000 0.134 0.000 1.227 112 F HN 0.527 nan 8.300 nan 0.000 0.478 113 G N -0.276 108.731 108.800 0.345 0.000 2.416 113 G HA2 0.646 4.606 3.960 -0.000 0.000 0.329 113 G HA3 0.646 4.606 3.960 -0.000 0.000 0.329 113 G C -1.336 173.672 174.900 0.180 0.000 1.173 113 G CA -0.693 44.520 45.100 0.188 0.000 0.929 113 G HN 1.146 nan 8.290 nan 0.000 0.475 114 c N 0.402 119.089 118.600 0.145 0.000 3.259 114 c HA 0.588 5.158 4.570 -0.000 0.000 0.344 114 c C 0.205 174.395 174.090 0.167 0.000 1.401 114 c CA -0.934 55.472 56.329 0.128 0.000 1.219 114 c CB 1.180 43.742 42.510 0.087 0.000 1.521 114 c HN 0.513 nan 8.230 nan 0.000 0.455 115 N N 0.030 118.808 118.700 0.130 0.000 2.348 115 N HA 0.234 4.973 4.740 -0.000 0.000 0.183 115 N C -0.232 175.305 175.510 0.044 0.000 1.094 115 N CA 0.792 53.947 53.050 0.175 0.000 0.885 115 N CB 0.144 38.708 38.487 0.129 0.000 1.065 115 N HN 0.769 nan 8.380 nan 0.000 0.472 116 M N 1.244 120.813 119.600 -0.053 0.000 2.066 116 M HA 0.380 4.860 4.480 -0.000 0.000 0.264 116 M C -2.738 173.453 176.300 -0.181 0.000 0.886 116 M CA -1.618 53.597 55.300 -0.142 0.000 0.810 116 M CB 2.137 34.688 32.600 -0.081 0.000 1.451 116 M HN -0.313 nan 8.290 nan 0.000 0.373 117 P HA 0.132 nan 4.420 nan 0.000 0.269 117 P C 0.232 177.349 177.300 -0.304 0.000 1.215 117 P CA 0.113 63.089 63.100 -0.207 0.000 0.780 117 P CB 0.800 32.349 31.700 -0.252 0.000 0.898 118 S N -0.666 114.844 115.700 -0.317 0.000 2.453 118 S HA -0.006 4.464 4.470 -0.000 0.000 0.231 118 S C 0.939 175.090 174.600 -0.748 0.000 1.005 118 S CA 0.896 58.833 58.200 -0.438 0.000 0.949 118 S CB -0.170 62.879 63.200 -0.252 0.000 0.774 118 S HN 0.619 nan 8.310 nan 0.000 0.510 119 S N 0.016 114.981 115.700 -1.225 0.000 2.618 119 S HA 0.447 4.917 4.470 -0.000 0.000 0.277 119 S C 0.269 174.491 174.600 -0.629 0.000 1.138 119 S CA -0.399 57.220 58.200 -0.968 0.000 0.844 119 S CB 1.650 64.139 63.200 -1.185 0.000 1.127 119 S HN 0.178 nan 8.310 nan 0.000 0.474 120 T N 0.040 114.402 114.554 -0.320 0.000 3.085 120 T HA 0.415 4.765 4.350 -0.000 0.000 0.264 120 T C 0.885 175.566 174.700 -0.031 0.000 1.019 120 T CA 0.067 62.087 62.100 -0.134 0.000 0.910 120 T CB -0.056 68.755 68.868 -0.094 0.000 1.059 120 T HN 0.756 nan 8.240 nan 0.000 0.542 121 G N 1.441 110.223 108.800 -0.031 0.000 2.562 121 G HA2 0.390 4.350 3.960 -0.000 0.000 0.275 121 G HA3 0.390 4.350 3.960 -0.000 0.000 0.275 121 G C 1.099 176.102 174.900 0.172 0.000 1.196 121 G CA -0.050 45.076 45.100 0.043 0.000 0.908 121 G HN 0.281 nan 8.290 nan 0.000 0.524 122 S N -1.071 114.713 115.700 0.140 0.000 2.419 122 S HA 0.020 4.490 4.470 -0.000 0.000 0.233 122 S C 0.526 175.352 174.600 0.376 0.000 1.016 122 S CA 1.507 59.843 58.200 0.228 0.000 0.974 122 S CB -0.574 62.752 63.200 0.211 0.000 0.786 122 S HN 1.303 nan 8.310 nan 0.000 0.492 123 Y N -2.452 117.971 120.300 0.205 0.000 2.741 123 Y HA 0.614 5.164 4.550 -0.000 0.000 0.339 123 Y C -1.580 174.535 175.900 0.358 0.000 1.226 123 Y CA -2.444 55.776 58.100 0.200 0.000 1.072 123 Y CB -0.183 38.254 38.460 -0.039 0.000 1.331 123 Y HN 0.283 nan 8.280 nan 0.000 0.453 124 W N 0.167 121.582 121.300 0.191 0.000 3.059 124 W HA 0.738 5.398 4.660 -0.000 0.000 0.329 124 W C -2.467 174.210 176.519 0.264 0.000 1.246 124 W CA -2.271 55.115 57.345 0.068 0.000 1.190 124 W CB 0.614 30.092 29.460 0.031 0.000 1.423 124 W HN 0.627 nan 8.180 nan 0.000 0.571 125 F N 2.382 122.560 119.950 0.381 0.000 2.506 125 F HA 0.196 4.723 4.527 0.000 0.000 0.371 125 F C 1.368 177.300 175.800 0.219 0.000 1.078 125 F CA -0.606 57.499 58.000 0.175 0.000 1.195 125 F CB 0.756 39.825 39.000 0.115 0.000 1.099 125 F HN 0.504 nan 8.300 nan 0.000 0.548 126 c N 1.977 120.748 118.600 0.284 0.000 2.472 126 c HA -0.126 4.444 4.570 -0.000 0.000 0.278 126 c C 2.093 176.292 174.090 0.181 0.000 1.447 126 c CA 0.165 56.621 56.329 0.211 0.000 1.773 126 c CB -0.982 41.628 42.510 0.167 0.000 1.793 126 c HN 0.773 nan 8.230 nan 0.000 0.544 127 D N 1.146 121.622 120.400 0.128 0.000 2.221 127 D HA -0.126 4.514 4.640 -0.000 0.000 0.204 127 D C 1.915 178.273 176.300 0.097 0.000 0.982 127 D CA 1.037 55.058 54.000 0.035 0.000 0.857 127 D CB -0.376 40.399 40.800 -0.041 0.000 0.934 127 D HN 0.611 nan 8.370 nan 0.000 0.475 128 E N 0.006 120.330 120.200 0.207 0.000 2.265 128 E HA 0.126 4.476 4.350 -0.000 0.000 0.196 128 E C 0.967 177.645 176.600 0.131 0.000 0.996 128 E CA 0.659 57.165 56.400 0.178 0.000 0.832 128 E CB 0.190 30.037 29.700 0.245 0.000 0.756 128 E HN 0.256 nan 8.360 nan 0.000 0.491 129 G N -1.720 107.195 108.800 0.191 0.000 2.334 129 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.566 129 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.566 129 G C 0.036 175.116 174.900 0.301 0.000 1.413 129 G CA -0.330 44.857 45.100 0.145 0.000 0.993 129 G HN -0.059 nan 8.290 nan 0.000 0.642 130 T N -0.914 113.722 114.554 0.136 0.000 3.252 130 T HA 0.317 4.667 4.350 -0.000 0.000 0.233 130 T C 0.655 175.441 174.700 0.143 0.000 0.975 130 T CA 1.594 63.768 62.100 0.123 0.000 1.318 130 T CB -0.137 68.564 68.868 -0.278 0.000 1.014 130 T HN 0.928 nan 8.240 nan 0.000 0.418 131 c N 1.885 120.469 118.600 -0.027 0.000 2.634 131 c HA 0.513 5.083 4.570 -0.000 0.000 0.313 131 c C 1.621 175.670 174.090 -0.068 0.000 1.198 131 c CA -0.825 55.479 56.329 -0.041 0.000 1.605 131 c CB 1.465 43.947 42.510 -0.047 0.000 2.196 131 c HN 0.553 nan 8.230 nan 0.000 0.486 132 T N -0.012 114.492 114.554 -0.084 0.000 3.148 132 T HA 0.012 4.362 4.350 -0.000 0.000 0.253 132 T C 0.390 175.053 174.700 -0.062 0.000 1.134 132 T CA 0.641 62.696 62.100 -0.075 0.000 1.051 132 T CB -0.485 68.331 68.868 -0.087 0.000 0.959 132 T HN 0.908 nan 8.240 nan 0.000 0.525 133 D N 0.234 120.598 120.400 -0.060 0.000 2.689 133 D HA 0.244 4.884 4.640 -0.000 0.000 0.255 133 D C -0.387 175.873 176.300 -0.067 0.000 1.113 133 D CA -0.921 53.049 54.000 -0.049 0.000 1.115 133 D CB 1.392 42.176 40.800 -0.026 0.000 1.334 133 D HN -0.044 nan 8.370 nan 0.000 0.621 134 K N -0.509 119.842 120.400 -0.082 0.000 2.382 134 K HA 0.377 4.697 4.320 -0.000 0.000 0.275 134 K C -0.998 175.544 176.600 -0.096 0.000 1.009 134 K CA -0.339 55.870 56.287 -0.130 0.000 0.970 134 K CB 0.553 32.902 32.500 -0.252 0.000 0.934 134 K HN 0.496 nan 8.250 nan 0.000 0.479 135 A N 4.746 127.508 122.820 -0.097 0.000 2.285 135 A HA 0.312 4.632 4.320 -0.000 0.000 0.310 135 A C -1.143 176.528 177.584 0.144 0.000 1.266 135 A CA -0.969 51.033 52.037 -0.059 0.000 0.832 135 A CB 0.506 19.273 19.000 -0.389 0.000 1.163 135 A HN 0.800 nan 8.150 nan 0.000 0.499 136 N N 2.585 121.433 118.700 0.246 0.000 2.439 136 N HA 0.218 4.958 4.740 -0.000 0.000 0.249 136 N C -0.684 175.037 175.510 0.352 0.000 1.003 136 N CA -0.087 53.127 53.050 0.274 0.000 0.942 136 N CB 1.863 40.493 38.487 0.238 0.000 1.115 136 N HN 0.762 nan 8.380 nan 0.000 0.505 137 I N 2.943 123.721 120.570 0.346 0.000 2.496 137 I HA 0.009 4.179 4.170 -0.000 0.000 0.285 137 I C 0.828 176.903 176.117 -0.071 0.000 1.080 137 I CA -0.088 61.272 61.300 0.099 0.000 1.404 137 I CB 0.734 38.733 38.000 -0.003 0.000 1.403 137 I HN 0.469 nan 8.210 nan 0.000 0.539 138 L N 7.758 128.827 121.223 -0.258 0.000 2.500 138 L HA 0.246 4.586 4.340 -0.000 0.000 0.219 138 L C -0.490 176.155 176.870 -0.374 0.000 1.057 138 L CA -0.152 54.341 54.840 -0.579 0.000 0.854 138 L CB 0.117 41.916 42.059 -0.433 0.000 1.078 138 L HN 0.558 nan 8.230 nan 0.000 0.480 139 Y N 0.102 120.121 120.300 -0.468 0.000 2.558 139 Y HA 0.656 5.206 4.550 0.000 0.000 0.333 139 Y C -1.696 174.062 175.900 -0.237 0.000 1.125 139 Y CA -1.119 56.665 58.100 -0.527 0.000 1.039 139 Y CB 1.510 39.271 38.460 -1.165 0.000 1.331 139 Y HN -0.146 nan 8.280 nan 0.000 0.456 140 A N 3.772 126.186 122.820 -0.676 0.000 2.422 140 A HA 0.664 4.984 4.320 -0.000 0.000 0.302 140 A C -2.514 174.633 177.584 -0.728 0.000 1.041 140 A CA -0.510 51.221 52.037 -0.509 0.000 0.708 140 A CB 0.974 19.777 19.000 -0.328 0.000 1.257 140 A HN 0.844 nan 8.150 nan 0.000 0.414 141 W N 2.196 123.159 121.300 -0.562 0.000 2.739 141 W HA 0.688 5.348 4.660 -0.000 0.000 0.331 141 W C -0.493 175.909 176.519 -0.194 0.000 1.049 141 W CA -0.034 57.085 57.345 -0.377 0.000 1.234 141 W CB 1.875 31.227 29.460 -0.179 0.000 1.404 141 W HN 1.064 nan 8.180 nan 0.000 0.477 142 A N 5.740 127.958 122.820 -1.003 0.000 2.393 142 A HA 0.423 4.743 4.320 -0.000 0.000 0.306 142 A C 0.701 177.427 177.584 -1.430 0.000 1.050 142 A CA -0.791 50.685 52.037 -0.934 0.000 0.724 142 A CB 1.770 20.448 19.000 -0.536 0.000 1.248 142 A HN 0.939 nan 8.150 nan 0.000 0.424 143 R N 1.209 120.987 120.500 -1.202 0.000 2.103 143 R HA -0.139 4.201 4.340 -0.000 0.000 0.242 143 R C 0.148 176.153 176.300 -0.491 0.000 1.142 143 R CA 2.256 57.870 56.100 -0.810 0.000 0.960 143 R CB 0.083 30.177 30.300 -0.344 0.000 0.858 143 R HN 0.746 nan 8.270 nan 0.000 0.439 144 N N -1.301 117.151 118.700 -0.413 0.000 2.291 144 N HA 0.187 4.927 4.740 -0.000 0.000 0.244 144 N C -1.348 174.028 175.510 -0.223 0.000 1.216 144 N CA 0.387 53.289 53.050 -0.246 0.000 0.879 144 N CB 2.065 40.456 38.487 -0.161 0.000 1.167 144 N HN 0.170 nan 8.380 nan 0.000 0.515 145 A N 1.148 123.766 122.820 -0.335 0.000 3.307 145 A HA 0.396 4.716 4.320 -0.000 0.000 0.289 145 A C -2.747 174.583 177.584 -0.423 0.000 1.138 145 A CA -0.904 50.946 52.037 -0.312 0.000 0.860 145 A CB 0.574 19.383 19.000 -0.318 0.000 1.318 145 A HN -0.165 nan 8.150 nan 0.000 0.551 146 P HA 0.218 nan 4.420 nan 0.000 0.262 146 P C -2.253 174.922 177.300 -0.208 0.000 1.182 146 P CA -0.070 62.869 63.100 -0.269 0.000 0.761 146 P CB -0.080 31.551 31.700 -0.115 0.000 0.795 147 P HA 0.051 nan 4.420 nan 0.000 0.269 147 P C -0.300 177.011 177.300 0.019 0.000 1.211 147 P CA 0.324 63.368 63.100 -0.093 0.000 0.781 147 P CB 0.314 32.007 31.700 -0.012 0.000 0.877 148 T N 1.618 116.204 114.554 0.054 0.000 2.902 148 T HA 0.316 4.666 4.350 -0.000 0.000 0.283 148 T C 0.272 175.088 174.700 0.193 0.000 1.009 148 T CA -0.640 61.529 62.100 0.115 0.000 1.051 148 T CB 0.942 69.881 68.868 0.119 0.000 0.999 148 T HN 0.306 nan 8.240 nan 0.000 0.474 149 R N 1.919 122.525 120.500 0.177 0.000 2.694 149 R HA 0.273 4.613 4.340 -0.000 0.000 0.268 149 R C -0.094 176.320 176.300 0.190 0.000 1.061 149 R CA -0.495 55.720 56.100 0.192 0.000 1.133 149 R CB 0.229 30.601 30.300 0.120 0.000 1.020 149 R HN 0.568 nan 8.270 nan 0.000 0.475 150 L N 4.997 126.333 121.223 0.187 0.000 2.514 150 L HA 0.090 4.430 4.340 -0.000 0.000 0.280 150 L C -1.739 175.065 176.870 -0.109 0.000 1.223 150 L CA -1.430 53.439 54.840 0.048 0.000 0.864 150 L CB 0.313 42.379 42.059 0.013 0.000 1.118 150 L HN 0.558 nan 8.230 nan 0.000 0.494 151 P HA -0.011 nan 4.420 nan 0.000 0.268 151 P C -0.820 176.304 177.300 -0.293 0.000 1.208 151 P CA -0.296 62.625 63.100 -0.298 0.000 0.777 151 P CB 0.416 31.830 31.700 -0.476 0.000 0.875 152 K N 1.687 121.953 120.400 -0.223 0.000 2.412 152 K HA 0.289 4.609 4.320 -0.000 0.000 0.281 152 K C 0.986 177.429 176.600 -0.261 0.000 1.027 152 K CA 0.656 56.823 56.287 -0.201 0.000 0.989 152 K CB -0.709 31.705 32.500 -0.143 0.000 0.935 152 K HN 0.729 nan 8.250 nan 0.000 0.475 153 G N 1.964 110.616 108.800 -0.246 0.000 2.175 153 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.244 153 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.244 153 G C -0.307 174.417 174.900 -0.294 0.000 0.982 153 G CA 0.029 44.975 45.100 -0.255 0.000 0.641 153 G HN 0.519 nan 8.290 nan 0.000 0.527 154 V N 0.575 120.292 119.914 -0.328 0.000 2.427 154 V HA 0.841 4.961 4.120 -0.000 0.000 0.286 154 V C 0.728 176.686 176.094 -0.228 0.000 1.034 154 V CA 0.325 62.423 62.300 -0.337 0.000 0.893 154 V CB 1.561 33.080 31.823 -0.506 0.000 0.982 154 V HN 1.086 nan 8.190 nan 0.000 0.452 155 G N 3.011 111.726 108.800 -0.142 0.000 2.733 155 G HA2 0.647 4.607 3.960 -0.000 0.000 0.297 155 G HA3 0.647 4.607 3.960 -0.000 0.000 0.297 155 G C -1.391 173.552 174.900 0.072 0.000 1.422 155 G CA -0.600 44.492 45.100 -0.015 0.000 0.942 155 G HN 0.347 nan 8.290 nan 0.000 0.510 156 F N 0.690 120.754 119.950 0.191 0.000 2.399 156 F HA 0.504 5.032 4.527 0.000 0.000 0.342 156 F C 1.339 177.216 175.800 0.128 0.000 1.106 156 F CA -0.366 57.750 58.000 0.193 0.000 1.196 156 F CB 1.364 40.492 39.000 0.214 0.000 1.163 156 F HN 0.461 nan 8.300 nan 0.000 0.547 157 R N 1.584 122.225 120.500 0.234 0.000 2.474 157 R HA 0.846 5.186 4.340 -0.000 0.000 0.295 157 R C -1.364 174.919 176.300 -0.029 0.000 0.980 157 R CA -0.894 55.137 56.100 -0.115 0.000 0.934 157 R CB 1.345 31.452 30.300 -0.322 0.000 1.101 157 R HN 0.497 nan 8.270 nan 0.000 0.469 158 V N -1.400 118.429 119.914 -0.141 0.000 3.160 158 V HA 0.923 5.043 4.120 -0.000 0.000 0.310 158 V C 0.499 176.517 176.094 -0.127 0.000 1.181 158 V CA -0.199 62.047 62.300 -0.089 0.000 1.047 158 V CB 1.010 32.784 31.823 -0.082 0.000 1.068 158 V HN 1.220 nan 8.190 nan 0.000 0.441 159 G N -0.090 108.653 108.800 -0.095 0.000 2.645 159 G HA2 0.374 4.334 3.960 -0.000 0.000 0.246 159 G HA3 0.374 4.334 3.960 -0.000 0.000 0.246 159 G C 1.042 175.909 174.900 -0.054 0.000 1.322 159 G CA 0.462 45.518 45.100 -0.073 0.000 0.898 159 G HN 3.197 nan 8.290 nan 0.000 0.573 160 G N -1.882 106.896 108.800 -0.037 0.000 2.601 160 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.261 160 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.261 160 G C 0.830 175.726 174.900 -0.005 0.000 1.289 160 G CA 1.132 46.221 45.100 -0.019 0.000 0.920 160 G HN 1.416 nan 8.290 nan 0.000 0.571 161 E N -0.813 119.389 120.200 0.004 0.000 2.112 161 E HA 0.008 4.358 4.350 -0.000 0.000 0.190 161 E C 2.627 179.241 176.600 0.023 0.000 0.979 161 E CA 1.715 58.124 56.400 0.014 0.000 0.814 161 E CB -0.182 29.528 29.700 0.017 0.000 0.762 161 E HN 0.464 nan 8.360 nan 0.000 0.460 162 T N -0.220 114.346 114.554 0.020 0.000 2.990 162 T HA 0.183 4.533 4.350 -0.000 0.000 0.250 162 T C 0.600 175.330 174.700 0.051 0.000 1.041 162 T CA 0.436 62.554 62.100 0.030 0.000 1.010 162 T CB 0.614 69.491 68.868 0.014 0.000 1.003 162 T HN 0.106 nan 8.240 nan 0.000 0.499 163 G N 0.766 109.584 108.800 0.030 0.000 2.462 163 G HA2 0.486 4.446 3.960 -0.000 0.000 0.319 163 G HA3 0.486 4.446 3.960 -0.000 0.000 0.319 163 G C -0.387 174.532 174.900 0.031 0.000 1.171 163 G CA -0.430 44.690 45.100 0.033 0.000 0.920 163 G HN 0.219 nan 8.290 nan 0.000 0.499 164 S N 0.279 116.000 115.700 0.033 0.000 2.552 164 S HA 0.047 4.517 4.470 -0.000 0.000 0.289 164 S C 1.167 175.711 174.600 -0.094 0.000 1.304 164 S CA -0.228 57.972 58.200 0.000 0.000 1.063 164 S CB 1.179 64.366 63.200 -0.022 0.000 0.848 164 S HN 0.572 nan 8.310 nan 0.000 0.499 165 K N 1.315 121.689 120.400 -0.043 0.000 2.361 165 K HA 0.096 4.416 4.320 -0.000 0.000 0.196 165 K C -0.471 175.902 176.600 -0.379 0.000 1.039 165 K CA 0.844 57.022 56.287 -0.182 0.000 1.001 165 K CB 0.152 32.576 32.500 -0.125 0.000 0.795 165 K HN 0.592 nan 8.250 nan 0.000 0.495 166 Y N -0.660 119.544 120.300 -0.161 0.000 2.545 166 Y HA 0.355 4.905 4.550 0.000 0.000 0.348 166 Y C -0.248 175.522 175.900 -0.217 0.000 1.002 166 Y CA -1.339 56.691 58.100 -0.117 0.000 1.039 166 Y CB 1.221 39.701 38.460 0.035 0.000 1.271 166 Y HN -0.255 nan 8.280 nan 0.000 0.467 167 F N 1.063 121.197 119.950 0.305 0.000 2.422 167 F HA 0.664 5.191 4.527 -0.000 0.000 0.333 167 F C -0.357 175.622 175.800 0.297 0.000 1.095 167 F CA -1.092 57.061 58.000 0.255 0.000 1.038 167 F CB 1.323 40.434 39.000 0.183 0.000 1.156 167 F HN 0.004 nan 8.300 nan 0.000 0.483 168 V N 4.357 124.573 119.914 0.503 0.000 2.487 168 V HA 0.390 4.510 4.120 -0.000 0.000 0.298 168 V C -0.870 175.457 176.094 0.388 0.000 1.028 168 V CA -0.758 61.802 62.300 0.433 0.000 0.860 168 V CB 1.780 33.872 31.823 0.448 0.000 0.991 168 V HN 0.547 nan 8.190 nan 0.000 0.427 169 L N 4.784 126.145 121.223 0.230 0.000 2.282 169 L HA 0.578 4.918 4.340 -0.000 0.000 0.288 169 L C -0.209 176.716 176.870 0.092 0.000 1.033 169 L CA 0.318 55.238 54.840 0.132 0.000 0.807 169 L CB 1.472 43.568 42.059 0.062 0.000 1.209 169 L HN 0.817 nan 8.230 nan 0.000 0.423 170 Q N 4.110 123.985 119.800 0.125 0.000 2.307 170 Q HA 0.627 4.966 4.340 -0.000 0.000 0.262 170 Q C -1.890 174.103 176.000 -0.012 0.000 0.961 170 Q CA -0.746 55.127 55.803 0.116 0.000 0.882 170 Q CB 1.786 30.703 28.738 0.297 0.000 1.264 170 Q HN 0.614 nan 8.270 nan 0.000 0.446 171 V N 4.716 124.584 119.914 -0.076 0.000 2.407 171 V HA 0.227 4.347 4.120 -0.000 0.000 0.291 171 V C -0.579 175.271 176.094 -0.405 0.000 1.018 171 V CA -0.727 61.399 62.300 -0.290 0.000 0.842 171 V CB 1.375 32.995 31.823 -0.339 0.000 0.996 171 V HN 0.784 nan 8.190 nan 0.000 0.426 172 H N 5.433 124.056 119.070 -0.744 0.000 2.594 172 H HA 0.409 4.964 4.556 -0.000 0.000 0.304 172 H C -1.602 173.363 175.328 -0.605 0.000 1.068 172 H CA -0.455 55.068 56.048 -0.875 0.000 1.308 172 H CB 0.802 29.798 29.762 -1.276 0.000 1.409 172 H HN 0.578 nan 8.280 nan 0.000 0.460 173 Y N 3.798 123.718 120.300 -0.633 0.000 2.341 173 Y HA 0.243 4.793 4.550 -0.000 0.000 0.340 173 Y C 1.181 176.713 175.900 -0.614 0.000 0.997 173 Y CA 0.066 57.912 58.100 -0.424 0.000 1.149 173 Y CB 1.551 39.926 38.460 -0.141 0.000 1.171 173 Y HN 0.790 nan 8.280 nan 0.000 0.494 174 G N 1.691 110.306 108.800 -0.308 0.000 2.608 174 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.212 174 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.212 174 G C -0.654 174.201 174.900 -0.076 0.000 1.572 174 G CA -0.536 44.427 45.100 -0.228 0.000 1.064 174 G HN 0.506 nan 8.290 nan 0.000 0.556 175 D N 0.635 121.024 120.400 -0.018 0.000 2.383 175 D HA 0.333 4.973 4.640 -0.000 0.000 0.252 175 D C 0.528 176.828 176.300 0.001 0.000 1.166 175 D CA 0.244 54.239 54.000 -0.008 0.000 0.879 175 D CB 1.038 41.840 40.800 0.002 0.000 1.164 175 D HN 0.454 nan 8.370 nan 0.000 0.462 176 I N -1.574 118.988 120.570 -0.014 0.000 2.607 176 I HA 0.459 4.629 4.170 -0.000 0.000 0.305 176 I C 0.324 176.417 176.117 -0.040 0.000 0.995 176 I CA -0.905 60.383 61.300 -0.020 0.000 1.148 176 I CB 1.895 39.877 38.000 -0.029 0.000 1.323 176 I HN 0.051 nan 8.210 nan 0.000 0.461 177 S N 3.223 118.900 115.700 -0.039 0.000 2.562 177 S HA 0.551 5.021 4.470 -0.000 0.000 0.281 177 S C 0.463 174.994 174.600 -0.114 0.000 1.333 177 S CA -0.188 57.985 58.200 -0.046 0.000 1.052 177 S CB 0.358 63.558 63.200 0.000 0.000 0.884 177 S HN 0.960 nan 8.310 nan 0.000 0.506 178 A N 3.317 125.993 122.820 -0.239 0.000 2.475 178 A HA 0.421 4.741 4.320 -0.000 0.000 0.239 178 A C 0.459 177.774 177.584 -0.447 0.000 1.087 178 A CA 0.391 52.093 52.037 -0.559 0.000 0.779 178 A CB -0.765 17.601 19.000 -1.057 0.000 1.036 178 A HN 1.425 nan 8.150 nan 0.000 0.506 179 F N -2.163 117.786 119.950 -0.002 0.000 2.988 179 F HA -0.178 4.349 4.527 0.000 0.000 0.287 179 F C 1.037 176.836 175.800 -0.002 0.000 0.781 179 F CA 0.996 58.996 58.000 -0.001 0.000 1.221 179 F CB -1.316 37.682 39.000 -0.003 0.000 1.392 179 F HN 0.574 nan 8.300 nan 0.000 0.425 180 R N 0.940 121.483 120.500 0.072 0.000 2.629 180 R HA 0.199 4.539 4.340 -0.000 0.000 0.386 180 R C 0.577 176.908 176.300 0.051 0.000 1.071 180 R CA 0.426 56.559 56.100 0.055 0.000 1.104 180 R CB 0.002 30.297 30.300 -0.008 0.000 1.370 180 R HN 0.343 nan 8.270 nan 0.000 0.574 181 D N -0.929 119.499 120.400 0.047 0.000 2.561 181 D HA -0.019 4.621 4.640 -0.000 0.000 0.232 181 D C 0.075 176.400 176.300 0.042 0.000 1.198 181 D CA -0.214 53.808 54.000 0.037 0.000 0.826 181 D CB -0.019 40.798 40.800 0.028 0.000 0.992 181 D HN 0.180 nan 8.370 nan 0.000 0.490 182 N N -0.866 117.867 118.700 0.055 0.000 2.240 182 N HA -0.014 4.726 4.740 -0.000 0.000 0.240 182 N C -0.651 174.878 175.510 0.032 0.000 1.277 182 N CA -0.573 52.496 53.050 0.032 0.000 0.873 182 N CB -0.480 38.025 38.487 0.030 0.000 1.222 182 N HN 0.248 nan 8.380 nan 0.000 0.507 183 H N 1.528 120.573 119.070 -0.041 0.000 2.620 183 H HA 0.291 4.847 4.556 -0.000 0.000 0.313 183 H C -0.711 174.559 175.328 -0.098 0.000 1.075 183 H CA -0.101 55.913 56.048 -0.055 0.000 1.397 183 H CB 0.956 30.691 29.762 -0.044 0.000 1.446 183 H HN 0.073 nan 8.280 nan 0.000 0.493 184 K N 4.272 124.341 120.400 -0.552 0.000 2.201 184 K HA 0.111 4.431 4.320 -0.000 0.000 0.278 184 K C -0.745 175.587 176.600 -0.448 0.000 1.027 184 K CA -0.456 55.583 56.287 -0.413 0.000 0.909 184 K CB 1.053 33.361 32.500 -0.320 0.000 1.062 184 K HN 0.586 nan 8.250 nan 0.000 0.465 185 D N 1.427 121.678 120.400 -0.249 0.000 2.362 185 D HA 0.252 4.892 4.640 -0.000 0.000 0.247 185 D C -0.795 175.431 176.300 -0.124 0.000 1.050 185 D CA -0.625 53.311 54.000 -0.105 0.000 0.839 185 D CB 0.989 41.786 40.800 -0.003 0.000 1.283 185 D HN 0.470 nan 8.370 nan 0.000 0.477 186 c N 2.857 121.411 118.600 -0.076 0.000 2.624 186 c HA 0.401 4.971 4.570 -0.000 0.000 0.263 186 c C 0.339 174.393 174.090 -0.060 0.000 1.587 186 c CA -0.622 55.659 56.329 -0.080 0.000 1.718 186 c CB -1.470 40.989 42.510 -0.084 0.000 3.050 186 c HN 0.520 nan 8.230 nan 0.000 0.517 187 S N 1.388 117.068 115.700 -0.033 0.000 2.558 187 S HA 0.536 5.006 4.470 -0.000 0.000 0.288 187 S C 0.855 175.389 174.600 -0.111 0.000 1.318 187 S CA 1.046 59.195 58.200 -0.085 0.000 1.056 187 S CB 0.856 63.999 63.200 -0.096 0.000 0.853 187 S HN 0.924 nan 8.310 nan 0.000 0.505 188 G N 1.076 109.785 108.800 -0.151 0.000 2.586 188 G HA2 0.469 4.429 3.960 -0.000 0.000 0.105 188 G HA3 0.469 4.429 3.960 -0.000 0.000 0.105 188 G C -1.615 173.183 174.900 -0.169 0.000 1.129 188 G CA -0.213 44.802 45.100 -0.142 0.000 1.127 188 G HN 0.815 nan 8.290 nan 0.000 0.532 189 V N -0.085 119.747 119.914 -0.137 0.000 3.048 189 V HA 0.717 4.837 4.120 -0.000 0.000 0.303 189 V C -0.501 175.514 176.094 -0.133 0.000 1.214 189 V CA -0.597 61.610 62.300 -0.156 0.000 0.984 189 V CB 1.630 33.335 31.823 -0.197 0.000 1.054 189 V HN 0.960 nan 8.190 nan 0.000 0.430 190 S N 1.870 117.496 115.700 -0.123 0.000 2.451 190 S HA 0.782 5.252 4.470 -0.000 0.000 0.301 190 S C -0.815 173.710 174.600 -0.124 0.000 1.116 190 S CA -0.401 57.735 58.200 -0.107 0.000 1.093 190 S CB 1.272 64.421 63.200 -0.085 0.000 1.017 190 S HN 0.578 nan 8.310 nan 0.000 0.482 191 V N 5.512 125.330 119.914 -0.160 0.000 2.417 191 V HA 0.361 4.481 4.120 -0.000 0.000 0.291 191 V C -0.115 175.870 176.094 -0.182 0.000 1.024 191 V CA -0.820 61.331 62.300 -0.249 0.000 0.861 191 V CB 1.342 32.939 31.823 -0.377 0.000 0.985 191 V HN 0.980 nan 8.190 nan 0.000 0.436 192 H N 5.656 124.520 119.070 -0.343 0.000 2.705 192 H HA 0.481 5.037 4.556 -0.000 0.000 0.291 192 H C -1.065 174.060 175.328 -0.339 0.000 1.085 192 H CA -0.821 55.054 56.048 -0.288 0.000 1.357 192 H CB 0.629 30.249 29.762 -0.236 0.000 1.419 192 H HN 0.378 nan 8.280 nan 0.000 0.462 193 L N 4.659 125.776 121.223 -0.177 0.000 2.317 193 L HA 0.313 4.653 4.340 -0.000 0.000 0.281 193 L C 0.377 176.992 176.870 -0.425 0.000 1.024 193 L CA -0.315 54.270 54.840 -0.425 0.000 0.810 193 L CB 1.735 43.246 42.059 -0.914 0.000 1.240 193 L HN 0.638 nan 8.230 nan 0.000 0.427 194 T N 1.868 116.291 114.554 -0.219 0.000 2.900 194 T HA 0.427 4.777 4.350 -0.000 0.000 0.295 194 T C 0.735 175.491 174.700 0.093 0.000 1.044 194 T CA -0.500 61.547 62.100 -0.087 0.000 0.995 194 T CB 1.262 70.089 68.868 -0.067 0.000 1.072 194 T HN 0.650 nan 8.240 nan 0.000 0.473 195 R N 1.980 122.556 120.500 0.126 0.000 2.310 195 R HA 0.238 4.578 4.340 -0.000 0.000 0.202 195 R C 0.288 176.696 176.300 0.180 0.000 0.933 195 R CA -0.083 56.148 56.100 0.219 0.000 1.054 195 R CB 0.192 30.604 30.300 0.188 0.000 0.985 195 R HN 0.342 nan 8.270 nan 0.000 0.489 196 V N 4.090 124.043 119.914 0.065 0.000 2.446 196 V HA 0.076 4.196 4.120 -0.000 0.000 0.276 196 V C -2.030 173.899 176.094 -0.275 0.000 1.030 196 V CA -1.649 60.616 62.300 -0.058 0.000 1.033 196 V CB 0.425 32.194 31.823 -0.091 0.000 0.993 196 V HN -0.008 nan 8.190 nan 0.000 0.477 197 P HA 0.041 nan 4.420 nan 0.000 0.261 197 P C -0.339 176.509 177.300 -0.754 0.000 1.183 197 P CA 0.197 62.888 63.100 -0.682 0.000 0.761 197 P CB 0.309 31.861 31.700 -0.247 0.000 0.785 198 Q N 5.114 124.224 119.800 -1.149 0.000 2.259 198 Q HA 0.193 4.533 4.340 -0.000 0.000 0.246 198 Q C -1.334 174.454 176.000 -0.353 0.000 0.920 198 Q CA -1.845 53.597 55.803 -0.602 0.000 0.895 198 Q CB 0.426 28.862 28.738 -0.505 0.000 1.220 198 Q HN 0.360 nan 8.270 nan 0.000 0.439 199 P HA 0.009 nan 4.420 nan 0.000 0.222 199 P C -0.050 177.186 177.300 -0.105 0.000 1.153 199 P CA 0.871 63.875 63.100 -0.160 0.000 0.798 199 P CB 0.630 32.242 31.700 -0.146 0.000 0.796 200 L N -0.045 121.105 121.223 -0.122 0.000 2.365 200 L HA 0.505 4.845 4.340 -0.000 0.000 0.273 200 L C -0.016 176.856 176.870 0.004 0.000 1.000 200 L CA -0.947 53.867 54.840 -0.043 0.000 0.819 200 L CB 2.569 44.516 42.059 -0.188 0.000 1.284 200 L HN -0.274 nan 8.230 nan 0.000 0.418 201 I N 2.151 122.806 120.570 0.141 0.000 2.406 201 I HA 0.550 4.720 4.170 -0.000 0.000 0.290 201 I C 0.173 176.422 176.117 0.221 0.000 0.999 201 I CA -0.485 60.923 61.300 0.180 0.000 1.124 201 I CB 2.056 40.198 38.000 0.237 0.000 1.289 201 I HN 0.665 nan 8.210 nan 0.000 0.441 202 A N 4.480 127.321 122.820 0.035 0.000 2.302 202 A HA 0.903 5.223 4.320 -0.000 0.000 0.285 202 A C 0.190 177.739 177.584 -0.059 0.000 1.105 202 A CA -0.058 51.918 52.037 -0.101 0.000 0.816 202 A CB 0.963 19.563 19.000 -0.667 0.000 1.067 202 A HN 0.894 nan 8.150 nan 0.000 0.489 203 G N -0.693 107.924 108.800 -0.305 0.000 2.706 203 G HA2 0.563 4.523 3.960 -0.000 0.000 0.307 203 G HA3 0.563 4.523 3.960 -0.000 0.000 0.307 203 G C -1.543 173.040 174.900 -0.529 0.000 1.307 203 G CA -0.506 44.453 45.100 -0.235 0.000 0.790 203 G HN 0.821 nan 8.290 nan 0.000 0.503 204 M N 0.282 119.849 119.600 -0.056 0.000 2.263 204 M HA 0.591 5.071 4.480 -0.000 0.000 0.295 204 M C -2.107 174.520 176.300 0.545 0.000 1.028 204 M CA -1.115 54.330 55.300 0.242 0.000 0.921 204 M CB 1.794 34.626 32.600 0.385 0.000 1.601 204 M HN 0.510 nan 8.290 nan 0.000 0.440 205 Y N 5.360 125.963 120.300 0.505 0.000 2.404 205 Y HA 0.618 5.168 4.550 -0.000 0.000 0.344 205 Y C -1.516 174.540 175.900 0.260 0.000 0.970 205 Y CA -0.853 57.510 58.100 0.438 0.000 1.180 205 Y CB 0.842 39.549 38.460 0.410 0.000 1.138 205 Y HN 0.694 nan 8.280 nan 0.000 0.510 206 L N 7.605 128.868 121.223 0.067 0.000 2.265 206 L HA 0.508 4.848 4.340 -0.000 0.000 0.289 206 L C -1.230 175.601 176.870 -0.065 0.000 1.033 206 L CA -0.503 54.313 54.840 -0.039 0.000 0.814 206 L CB 0.599 42.607 42.059 -0.085 0.000 1.203 206 L HN 0.647 nan 8.230 nan 0.000 0.423 207 M N 7.699 127.312 119.600 0.021 0.000 2.149 207 M HA 0.524 5.004 4.480 -0.000 0.000 0.342 207 M C -0.526 175.773 176.300 -0.001 0.000 1.068 207 M CA -0.266 55.079 55.300 0.074 0.000 0.991 207 M CB 1.463 34.177 32.600 0.189 0.000 1.596 207 M HN 0.643 nan 8.290 nan 0.000 0.439 208 M N 0.681 120.281 119.600 0.001 0.000 2.572 208 M HA 0.662 5.142 4.480 -0.000 0.000 0.299 208 M C -0.936 175.376 176.300 0.019 0.000 1.205 208 M CA -0.744 54.556 55.300 -0.000 0.000 0.876 208 M CB 2.258 34.844 32.600 -0.024 0.000 1.728 208 M HN 0.440 nan 8.290 nan 0.000 0.458 209 S N 1.209 116.925 115.700 0.026 0.000 2.474 209 S HA 0.616 5.085 4.470 -0.000 0.000 0.321 209 S C 0.067 174.667 174.600 0.000 0.000 1.080 209 S CA -0.621 57.592 58.200 0.021 0.000 1.106 209 S CB 0.983 64.214 63.200 0.052 0.000 0.984 209 S HN 0.817 nan 8.310 nan 0.000 0.464 210 V N 2.000 121.909 119.914 -0.007 0.000 3.330 210 V HA 0.418 4.538 4.120 -0.000 0.000 0.309 210 V C 0.569 176.656 176.094 -0.011 0.000 1.481 210 V CA 0.254 62.547 62.300 -0.012 0.000 1.068 210 V CB 0.383 32.201 31.823 -0.008 0.000 0.935 210 V HN 0.754 nan 8.190 nan 0.000 0.453 211 D N -0.449 119.940 120.400 -0.019 0.000 2.433 211 D HA 0.149 4.789 4.640 -0.000 0.000 0.211 211 D C 0.468 176.747 176.300 -0.035 0.000 1.114 211 D CA 0.260 54.249 54.000 -0.019 0.000 0.837 211 D CB 0.481 41.268 40.800 -0.022 0.000 0.984 211 D HN 0.414 nan 8.370 nan 0.000 0.505 212 T N 0.493 115.012 114.554 -0.057 0.000 2.807 212 T HA 0.531 4.881 4.350 -0.000 0.000 0.279 212 T C -0.393 174.211 174.700 -0.160 0.000 0.993 212 T CA -0.581 61.463 62.100 -0.094 0.000 0.970 212 T CB 2.522 71.341 68.868 -0.082 0.000 0.950 212 T HN -0.164 nan 8.240 nan 0.000 0.441 213 V N 3.889 123.685 119.914 -0.197 0.000 2.547 213 V HA 0.504 4.624 4.120 -0.000 0.000 0.299 213 V C -0.156 175.783 176.094 -0.259 0.000 1.040 213 V CA -0.902 61.205 62.300 -0.321 0.000 0.913 213 V CB 1.765 33.348 31.823 -0.401 0.000 0.992 213 V HN 0.796 nan 8.190 nan 0.000 0.449 214 I N 6.404 126.803 120.570 -0.286 0.000 2.307 214 I HA 0.334 4.504 4.170 -0.000 0.000 0.289 214 I C -2.376 173.647 176.117 -0.157 0.000 1.021 214 I CA -1.794 59.384 61.300 -0.202 0.000 1.224 214 I CB 1.697 39.561 38.000 -0.228 0.000 1.376 214 I HN 0.445 nan 8.210 nan 0.000 0.470 215 P HA 0.186 nan 4.420 nan 0.000 0.275 215 P C -2.489 174.777 177.300 -0.057 0.000 1.228 215 P CA -1.525 61.525 63.100 -0.083 0.000 0.786 215 P CB -0.050 31.612 31.700 -0.064 0.000 0.927 216 P HA 0.048 nan 4.420 nan 0.000 0.271 216 P C 0.847 178.137 177.300 -0.016 0.000 1.220 216 P CA 0.762 63.846 63.100 -0.026 0.000 0.768 216 P CB 0.240 31.928 31.700 -0.018 0.000 0.848 217 G N 1.994 110.789 108.800 -0.008 0.000 2.179 217 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.260 217 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.260 217 G C 0.145 175.043 174.900 -0.003 0.000 0.977 217 G CA 0.274 45.373 45.100 -0.002 0.000 0.641 217 G HN 0.683 nan 8.290 nan 0.000 0.533 218 E N 0.540 120.735 120.200 -0.008 0.000 2.344 218 E HA 0.510 4.860 4.350 -0.000 0.000 0.270 218 E C 1.481 178.082 176.600 0.003 0.000 1.021 218 E CA -0.049 56.347 56.400 -0.007 0.000 0.887 218 E CB 0.447 30.137 29.700 -0.016 0.000 0.997 218 E HN 0.310 nan 8.360 nan 0.000 0.429 219 K N 2.200 122.602 120.400 0.004 0.000 2.062 219 K HA 0.060 4.380 4.320 -0.000 0.000 0.205 219 K C -0.191 176.417 176.600 0.014 0.000 1.051 219 K CA 0.652 56.944 56.287 0.008 0.000 0.941 219 K CB 0.350 32.852 32.500 0.003 0.000 0.719 219 K HN 0.222 nan 8.250 nan 0.000 0.440 220 V N 0.982 120.904 119.914 0.013 0.000 2.686 220 V HA 0.363 4.483 4.120 -0.000 0.000 0.306 220 V C -1.277 174.833 176.094 0.027 0.000 1.065 220 V CA -0.996 61.315 62.300 0.019 0.000 0.894 220 V CB 2.284 34.109 31.823 0.004 0.000 1.004 220 V HN -0.197 nan 8.190 nan 0.000 0.424 221 V N 4.270 124.220 119.914 0.060 0.000 2.525 221 V HA 0.501 4.621 4.120 -0.000 0.000 0.299 221 V C -0.516 175.644 176.094 0.110 0.000 1.034 221 V CA -0.837 61.503 62.300 0.067 0.000 0.863 221 V CB 2.124 33.982 31.823 0.058 0.000 0.999 221 V HN 0.857 nan 8.190 nan 0.000 0.423 222 N N 3.058 121.793 118.700 0.058 0.000 2.498 222 N HA 0.698 5.438 4.740 -0.000 0.000 0.287 222 N C -0.238 175.306 175.510 0.056 0.000 1.097 222 N CA -0.222 52.859 53.050 0.053 0.000 0.973 222 N CB 2.259 40.752 38.487 0.011 0.000 1.153 222 N HN 0.839 nan 8.380 nan 0.000 0.472 223 A N 1.675 124.550 122.820 0.091 0.000 2.310 223 A HA 0.392 4.712 4.320 -0.000 0.000 0.304 223 A C -0.953 176.614 177.584 -0.029 0.000 1.231 223 A CA -0.798 51.273 52.037 0.057 0.000 0.799 223 A CB 0.543 19.663 19.000 0.199 0.000 1.162 223 A HN 0.455 nan 8.150 nan 0.000 0.486 224 D N 1.889 122.177 120.400 -0.186 0.000 2.168 224 D HA 0.634 5.274 4.640 -0.000 0.000 0.246 224 D C -0.336 175.820 176.300 -0.239 0.000 1.050 224 D CA 0.282 54.029 54.000 -0.423 0.000 0.857 224 D CB 1.707 41.795 40.800 -1.187 0.000 1.169 224 D HN 0.462 nan 8.370 nan 0.000 0.453 225 I N 0.672 121.220 120.570 -0.037 0.000 2.545 225 I HA 0.464 4.634 4.170 -0.000 0.000 0.292 225 I C -0.362 175.904 176.117 0.247 0.000 1.040 225 I CA -0.783 60.570 61.300 0.088 0.000 1.068 225 I CB 2.053 40.126 38.000 0.120 0.000 1.251 225 I HN 0.291 nan 8.210 nan 0.000 0.424 226 S N 4.010 119.832 115.700 0.203 0.000 2.562 226 S HA 0.708 5.177 4.470 -0.000 0.000 0.274 226 S C -1.318 173.368 174.600 0.144 0.000 1.160 226 S CA -0.639 57.697 58.200 0.226 0.000 0.933 226 S CB 1.406 64.816 63.200 0.350 0.000 1.100 226 S HN 0.702 nan 8.310 nan 0.000 0.468 227 c N 2.993 121.671 118.600 0.131 0.000 2.783 227 c HA 0.605 5.175 4.570 -0.000 0.000 0.312 227 c C -0.411 173.725 174.090 0.076 0.000 1.182 227 c CA -0.576 55.822 56.329 0.115 0.000 1.432 227 c CB 2.016 44.640 42.510 0.189 0.000 1.933 227 c HN 0.960 nan 8.230 nan 0.000 0.473 228 Q N 1.261 121.078 119.800 0.028 0.000 2.314 228 Q HA 0.210 4.550 4.340 -0.000 0.000 0.258 228 Q C -1.358 174.637 176.000 -0.009 0.000 0.954 228 Q CA 0.217 56.006 55.803 -0.023 0.000 0.890 228 Q CB 0.871 29.566 28.738 -0.071 0.000 1.210 228 Q HN 0.794 nan 8.270 nan 0.000 0.410 229 Y N 2.937 123.130 120.300 -0.177 0.000 2.320 229 Y HA 0.215 4.764 4.550 -0.000 0.000 0.334 229 Y C 0.073 175.729 175.900 -0.407 0.000 1.055 229 Y CA 0.206 58.184 58.100 -0.203 0.000 1.143 229 Y CB 0.824 39.162 38.460 -0.203 0.000 1.193 229 Y HN 0.541 nan 8.280 nan 0.000 0.477 230 K N 6.343 126.230 120.400 -0.855 0.000 2.932 230 K HA 0.192 4.512 4.320 -0.000 0.000 0.194 230 K C -0.929 175.286 176.600 -0.642 0.000 1.132 230 K CA -0.129 55.520 56.287 -1.064 0.000 1.071 230 K CB 0.463 32.414 32.500 -0.915 0.000 0.727 230 K HN 0.617 nan 8.250 nan 0.000 0.441 231 M N -0.352 118.791 119.600 -0.762 0.000 2.768 231 M HA 0.362 4.842 4.480 -0.000 0.000 0.274 231 M C 0.388 176.675 176.300 -0.023 0.000 1.076 231 M CA -0.731 54.390 55.300 -0.298 0.000 0.928 231 M CB -0.102 32.288 32.600 -0.349 0.000 1.596 231 M HN -0.074 nan 8.290 nan 0.000 0.546 232 Y N 0.530 120.844 120.300 0.023 0.000 2.426 232 Y HA 0.127 4.677 4.550 -0.000 0.000 0.344 232 Y C -1.642 174.336 175.900 0.130 0.000 1.256 232 Y CA -0.788 57.330 58.100 0.030 0.000 1.451 232 Y CB -0.414 38.004 38.460 -0.070 0.000 1.342 232 Y HN 0.320 nan 8.280 nan 0.000 0.600 233 P HA -0.055 nan 4.420 nan 0.000 0.264 233 P C -0.725 176.472 177.300 -0.172 0.000 1.183 233 P CA 0.461 63.540 63.100 -0.035 0.000 0.763 233 P CB 0.191 31.855 31.700 -0.060 0.000 0.807 234 M N 2.117 121.481 119.600 -0.393 0.000 2.598 234 M HA 0.559 5.039 4.480 -0.000 0.000 0.317 234 M C -0.925 174.969 176.300 -0.677 0.000 1.179 234 M CA -0.281 54.744 55.300 -0.458 0.000 0.936 234 M CB 2.237 34.525 32.600 -0.519 0.000 1.713 234 M HN 0.235 nan 8.290 nan 0.000 0.460 235 H N 1.662 120.638 119.070 -0.157 0.000 2.906 235 H HA 0.433 4.989 4.556 -0.000 0.000 0.324 235 H C -1.264 173.927 175.328 -0.229 0.000 0.973 235 H CA -0.711 55.186 56.048 -0.251 0.000 1.321 235 H CB 1.828 31.359 29.762 -0.385 0.000 1.535 235 H HN 0.601 nan 8.280 nan 0.000 0.518 236 V N 5.679 125.609 119.914 0.028 0.000 2.408 236 V HA -0.007 4.113 4.120 -0.000 0.000 0.267 236 V C 0.877 177.073 176.094 0.169 0.000 1.047 236 V CA 0.063 62.419 62.300 0.093 0.000 0.937 236 V CB -0.362 31.487 31.823 0.043 0.000 0.999 236 V HN 0.755 nan 8.190 nan 0.000 0.472 237 F N 2.498 122.491 119.950 0.072 0.000 2.724 237 F HA 0.864 5.391 4.527 0.000 0.000 0.306 237 F C 0.531 176.441 175.800 0.185 0.000 1.100 237 F CA 0.146 58.227 58.000 0.134 0.000 1.255 237 F CB 0.243 39.362 39.000 0.198 0.000 1.072 237 F HN 0.470 nan 8.300 nan 0.000 0.589 238 A N 0.441 123.068 122.820 -0.322 0.000 2.602 238 A HA 0.755 5.075 4.320 -0.000 0.000 0.290 238 A C -1.942 175.783 177.584 0.236 0.000 1.114 238 A CA -0.520 51.488 52.037 -0.048 0.000 0.683 238 A CB 1.100 19.960 19.000 -0.233 0.000 1.281 238 A HN 0.634 nan 8.150 nan 0.000 0.416 239 Y N -1.399 119.079 120.300 0.295 0.000 2.624 239 Y HA 0.853 5.403 4.550 -0.000 0.000 0.334 239 Y C -0.968 175.048 175.900 0.193 0.000 1.155 239 Y CA -0.889 57.407 58.100 0.325 0.000 1.046 239 Y CB 1.191 39.751 38.460 0.166 0.000 1.316 239 Y HN 0.960 nan 8.280 nan 0.000 0.457 240 R N 2.226 122.698 120.500 -0.046 0.000 2.698 240 R HA 0.801 5.141 4.340 -0.000 0.000 0.275 240 R C -1.918 174.457 176.300 0.126 0.000 1.001 240 R CA -0.930 54.982 56.100 -0.313 0.000 0.896 240 R CB 2.598 32.217 30.300 -1.135 0.000 1.218 240 R HN 1.039 nan 8.270 nan 0.000 0.462 241 V N 0.138 120.132 119.914 0.134 0.000 2.769 241 V HA 0.681 4.801 4.120 -0.000 0.000 0.312 241 V C -1.294 174.938 176.094 0.229 0.000 1.061 241 V CA -0.736 61.687 62.300 0.205 0.000 0.931 241 V CB 1.684 33.596 31.823 0.149 0.000 1.010 241 V HN 0.975 nan 8.190 nan 0.000 0.433 242 H N 1.852 120.999 119.070 0.128 0.000 3.017 242 H HA 0.735 5.291 4.556 0.000 0.000 0.340 242 H C -0.349 175.030 175.328 0.085 0.000 1.014 242 H CA 0.631 56.750 56.048 0.118 0.000 1.341 242 H CB 1.828 31.716 29.762 0.210 0.000 1.739 242 H HN 1.281 nan 8.280 nan 0.000 0.506 243 T N 0.723 115.069 114.554 -0.346 0.000 2.742 243 T HA 0.483 4.833 4.350 -0.000 0.000 0.282 243 T C -0.059 174.424 174.700 -0.362 0.000 1.025 243 T CA -0.740 61.157 62.100 -0.339 0.000 1.020 243 T CB 1.711 70.536 68.868 -0.071 0.000 1.317 243 T HN 0.697 nan 8.240 nan 0.000 0.538 244 H N -0.782 118.193 119.070 -0.157 0.000 3.447 244 H HA 0.374 4.930 4.556 -0.000 0.000 0.179 244 H C 1.615 176.937 175.328 -0.009 0.000 1.588 244 H CA -0.396 55.608 56.048 -0.072 0.000 1.691 244 H CB 0.160 29.919 29.762 -0.006 0.000 1.109 244 H HN 0.849 nan 8.280 nan 0.000 0.929 245 H N 0.379 119.554 119.070 0.173 0.000 2.546 245 H HA -0.002 4.554 4.556 -0.000 0.000 0.277 245 H C 1.284 176.671 175.328 0.099 0.000 1.004 245 H CA 0.842 56.948 56.048 0.097 0.000 1.231 245 H CB -0.068 29.735 29.762 0.067 0.000 1.382 245 H HN 0.318 nan 8.280 nan 0.000 0.580 246 L N 0.926 122.048 121.223 -0.168 0.000 2.567 246 L HA 0.247 4.587 4.340 -0.000 0.000 0.225 246 L C 1.342 178.302 176.870 0.151 0.000 1.119 246 L CA 0.070 54.905 54.840 -0.008 0.000 0.871 246 L CB 0.166 42.179 42.059 -0.076 0.000 1.036 246 L HN 0.204 nan 8.230 nan 0.000 0.459 247 G N 0.214 109.058 108.800 0.074 0.000 2.365 247 G HA2 0.085 4.045 3.960 -0.000 0.000 0.249 247 G HA3 0.085 4.045 3.960 -0.000 0.000 0.249 247 G C 0.537 175.325 174.900 -0.185 0.000 1.288 247 G CA -0.177 44.772 45.100 -0.251 0.000 0.887 247 G HN 0.194 nan 8.290 nan 0.000 0.524 248 K N 0.706 120.953 120.400 -0.256 0.000 2.214 248 K HA 0.326 4.646 4.320 -0.000 0.000 0.201 248 K C 0.245 176.759 176.600 -0.143 0.000 1.049 248 K CA 0.246 56.447 56.287 -0.144 0.000 0.978 248 K CB 0.775 33.209 32.500 -0.110 0.000 0.842 248 K HN 0.331 nan 8.250 nan 0.000 0.474 249 V N 0.618 120.415 119.914 -0.196 0.000 3.108 249 V HA 0.311 4.431 4.120 -0.000 0.000 0.287 249 V C -2.115 173.885 176.094 -0.156 0.000 1.436 249 V CA -0.827 61.390 62.300 -0.138 0.000 1.001 249 V CB 2.286 34.054 31.823 -0.091 0.000 1.141 249 V HN -0.197 nan 8.190 nan 0.000 0.443 250 V N 4.173 124.031 119.914 -0.092 0.000 2.760 250 V HA 0.856 4.976 4.120 -0.000 0.000 0.309 250 V C -0.372 175.707 176.094 -0.025 0.000 1.077 250 V CA -0.326 61.940 62.300 -0.056 0.000 0.910 250 V CB 2.308 34.112 31.823 -0.032 0.000 1.008 250 V HN 0.987 nan 8.190 nan 0.000 0.424 251 S N 1.760 117.463 115.700 0.004 0.000 2.541 251 S HA 0.872 5.342 4.470 -0.000 0.000 0.280 251 S C -0.104 174.482 174.600 -0.023 0.000 1.112 251 S CA -0.609 57.557 58.200 -0.057 0.000 0.925 251 S CB 2.144 65.387 63.200 0.071 0.000 1.067 251 S HN 1.189 nan 8.310 nan 0.000 0.479 252 G N 1.051 109.690 108.800 -0.269 0.000 2.566 252 G HA2 0.711 4.671 3.960 -0.000 0.000 0.311 252 G HA3 0.711 4.671 3.960 -0.000 0.000 0.311 252 G C -1.987 172.680 174.900 -0.388 0.000 1.322 252 G CA -0.446 44.560 45.100 -0.157 0.000 0.969 252 G HN 0.503 nan 8.290 nan 0.000 0.490 253 Y N 0.025 120.335 120.300 0.017 0.000 2.524 253 Y HA 0.561 5.111 4.550 -0.000 0.000 0.347 253 Y C 0.265 176.082 175.900 -0.137 0.000 1.005 253 Y CA -1.053 57.049 58.100 0.004 0.000 1.025 253 Y CB 2.551 41.141 38.460 0.216 0.000 1.275 253 Y HN 0.556 nan 8.280 nan 0.000 0.460 254 R N 2.282 122.778 120.500 -0.006 0.000 2.255 254 R HA 0.704 5.044 4.340 -0.000 0.000 0.326 254 R C -1.959 174.215 176.300 -0.209 0.000 0.986 254 R CA -0.454 55.557 56.100 -0.148 0.000 0.847 254 R CB 0.813 31.021 30.300 -0.154 0.000 1.111 254 R HN 0.562 nan 8.270 nan 0.000 0.452 255 V N 5.716 125.402 119.914 -0.380 0.000 2.370 255 V HA 0.459 4.579 4.120 -0.000 0.000 0.283 255 V C -0.132 175.774 176.094 -0.313 0.000 1.023 255 V CA -0.692 61.293 62.300 -0.525 0.000 0.857 255 V CB 1.338 32.600 31.823 -0.935 0.000 0.985 255 V HN 0.754 nan 8.190 nan 0.000 0.443 256 R N 4.480 124.848 120.500 -0.220 0.000 2.502 256 R HA 0.359 4.699 4.340 -0.000 0.000 0.298 256 R C -0.233 176.007 176.300 -0.099 0.000 1.018 256 R CA -0.512 55.508 56.100 -0.133 0.000 0.899 256 R CB 0.691 30.934 30.300 -0.094 0.000 1.181 256 R HN 0.785 nan 8.270 nan 0.000 0.444 257 N N 3.362 122.013 118.700 -0.082 0.000 2.699 257 N HA -0.217 4.523 4.740 -0.000 0.000 0.256 257 N C 0.502 175.980 175.510 -0.054 0.000 0.993 257 N CA 1.623 54.639 53.050 -0.056 0.000 0.759 257 N CB -0.958 37.510 38.487 -0.032 0.000 0.906 257 N HN 1.127 nan 8.380 nan 0.000 0.541 258 G N -0.540 108.205 108.800 -0.092 0.000 2.212 258 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.267 258 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.267 258 G C -0.068 174.840 174.900 0.013 0.000 1.002 258 G CA 1.066 46.131 45.100 -0.059 0.000 0.729 258 G HN 0.796 nan 8.290 nan 0.000 0.517 259 Q N -0.771 119.014 119.800 -0.025 0.000 2.293 259 Q HA 0.572 4.912 4.340 -0.000 0.000 0.261 259 Q C -0.740 175.275 176.000 0.025 0.000 0.960 259 Q CA -1.215 54.627 55.803 0.065 0.000 0.882 259 Q CB 0.822 29.584 28.738 0.040 0.000 1.275 259 Q HN 0.273 nan 8.270 nan 0.000 0.445 260 W N 2.531 123.783 121.300 -0.081 0.000 2.361 260 W HA 0.396 5.056 4.660 -0.000 0.000 0.309 260 W C -0.505 176.043 176.519 0.048 0.000 1.122 260 W CA -0.365 56.940 57.345 -0.066 0.000 1.208 260 W CB 1.962 31.285 29.460 -0.227 0.000 1.246 260 W HN 0.430 nan 8.180 nan 0.000 0.490 261 T N 4.925 119.645 114.554 0.276 0.000 2.786 261 T HA 0.289 4.639 4.350 -0.000 0.000 0.283 261 T C -0.574 174.266 174.700 0.233 0.000 0.992 261 T CA -0.703 61.523 62.100 0.209 0.000 0.954 261 T CB 0.815 69.728 68.868 0.076 0.000 0.934 261 T HN 0.197 nan 8.240 nan 0.000 0.440 262 L N 4.362 125.681 121.223 0.160 0.000 2.525 262 L HA 0.242 4.582 4.340 -0.000 0.000 0.278 262 L C 0.706 177.438 176.870 -0.230 0.000 1.218 262 L CA 0.662 55.369 54.840 -0.221 0.000 0.878 262 L CB -0.017 41.937 42.059 -0.176 0.000 1.127 262 L HN 0.733 nan 8.230 nan 0.000 0.492 263 I N 2.746 123.084 120.570 -0.387 0.000 2.685 263 I HA 0.361 4.531 4.170 -0.000 0.000 0.251 263 I C 1.025 176.856 176.117 -0.478 0.000 1.102 263 I CA 0.672 61.793 61.300 -0.298 0.000 1.442 263 I CB 0.039 37.898 38.000 -0.235 0.000 1.194 263 I HN 0.764 nan 8.210 nan 0.000 0.448 264 G N 0.300 108.654 108.800 -0.743 0.000 2.489 264 G HA2 0.546 4.506 3.960 -0.000 0.000 0.291 264 G HA3 0.546 4.506 3.960 -0.000 0.000 0.291 264 G C -1.535 172.875 174.900 -0.816 0.000 1.487 264 G CA -0.688 43.791 45.100 -1.035 0.000 0.795 264 G HN -0.082 nan 8.290 nan 0.000 0.513 265 R N -0.059 120.153 120.500 -0.479 0.000 2.574 265 R HA 0.700 5.040 4.340 -0.000 0.000 0.288 265 R C -1.261 175.011 176.300 -0.047 0.000 1.004 265 R CA -0.735 55.247 56.100 -0.197 0.000 0.895 265 R CB 2.376 32.587 30.300 -0.149 0.000 1.191 265 R HN 0.601 nan 8.270 nan 0.000 0.444 266 Q N 1.468 121.256 119.800 -0.020 0.000 2.527 266 Q HA 0.225 4.565 4.340 -0.000 0.000 0.280 266 Q C -1.739 174.217 176.000 -0.073 0.000 0.977 266 Q CA -0.783 54.972 55.803 -0.080 0.000 0.837 266 Q CB 1.586 30.265 28.738 -0.099 0.000 1.454 266 Q HN 0.465 nan 8.270 nan 0.000 0.387 267 N N 3.371 122.013 118.700 -0.097 0.000 2.442 267 N HA 0.206 4.946 4.740 -0.000 0.000 0.265 267 N C -1.870 173.610 175.510 -0.051 0.000 1.138 267 N CA -1.472 51.534 53.050 -0.074 0.000 0.956 267 N CB 1.136 39.584 38.487 -0.064 0.000 1.067 267 N HN 0.424 nan 8.380 nan 0.000 0.474 268 P HA -0.080 nan 4.420 nan 0.000 0.228 268 P C 0.403 177.705 177.300 0.003 0.000 1.151 268 P CA 1.007 64.094 63.100 -0.021 0.000 0.770 268 P CB 0.474 32.136 31.700 -0.063 0.000 0.786 269 Q N -0.842 118.960 119.800 0.003 0.000 2.408 269 Q HA 0.158 4.498 4.340 -0.000 0.000 0.205 269 Q C 1.181 177.205 176.000 0.040 0.000 0.919 269 Q CA 0.039 55.860 55.803 0.031 0.000 0.932 269 Q CB -0.199 28.557 28.738 0.031 0.000 1.058 269 Q HN 0.366 nan 8.270 nan 0.000 0.517 270 L N 1.921 123.158 121.223 0.024 0.000 2.476 270 L HA 0.139 4.479 4.340 -0.000 0.000 0.255 270 L C -1.923 174.983 176.870 0.059 0.000 1.218 270 L CA -1.804 53.057 54.840 0.036 0.000 0.819 270 L CB -0.254 41.812 42.059 0.011 0.000 1.119 270 L HN -0.110 nan 8.230 nan 0.000 0.485 271 P HA -0.010 nan 4.420 nan 0.000 0.263 271 P C -1.092 176.187 177.300 -0.035 0.000 1.195 271 P CA 0.183 63.269 63.100 -0.023 0.000 0.762 271 P CB 0.224 31.846 31.700 -0.130 0.000 0.799 272 Q N 1.960 121.691 119.800 -0.116 0.000 2.938 272 Q HA 0.321 4.661 4.340 -0.000 0.000 0.343 272 Q C 0.624 176.393 176.000 -0.386 0.000 1.185 272 Q CA -0.517 55.188 55.803 -0.164 0.000 0.939 272 Q CB 0.058 28.720 28.738 -0.127 0.000 1.480 272 Q HN 0.520 nan 8.270 nan 0.000 0.442 273 A N 0.288 122.811 122.820 -0.495 0.000 2.307 273 A HA 0.242 4.562 4.320 -0.000 0.000 0.271 273 A C -0.407 176.693 177.584 -0.808 0.000 1.188 273 A CA -0.114 51.521 52.037 -0.670 0.000 0.810 273 A CB 0.275 18.787 19.000 -0.814 0.000 1.123 273 A HN 0.420 nan 8.150 nan 0.000 0.509 274 F N -0.294 119.310 119.950 -0.577 0.000 2.411 274 F HA 0.404 4.931 4.527 0.000 0.000 0.355 274 F C -0.432 175.001 175.800 -0.612 0.000 1.117 274 F CA 0.584 58.296 58.000 -0.481 0.000 1.139 274 F CB 0.631 39.444 39.000 -0.311 0.000 1.120 274 F HN 0.342 nan 8.300 nan 0.000 0.493 275 Y N 4.522 124.569 120.300 -0.422 0.000 2.304 275 Y HA 0.342 4.892 4.550 -0.000 0.000 0.328 275 Y C -2.078 173.692 175.900 -0.217 0.000 1.123 275 Y CA -2.681 55.166 58.100 -0.422 0.000 1.218 275 Y CB 0.468 38.523 38.460 -0.676 0.000 1.207 275 Y HN 0.392 nan 8.280 nan 0.000 0.495 276 P HA 0.120 nan 4.420 nan 0.000 0.279 276 P C -0.959 176.494 177.300 0.255 0.000 1.239 276 P CA -0.361 62.844 63.100 0.175 0.000 0.789 276 P CB 0.937 32.722 31.700 0.141 0.000 0.933 277 V N 3.786 123.856 119.914 0.261 0.000 2.368 277 V HA 0.037 4.157 4.120 -0.000 0.000 0.266 277 V C 1.872 178.041 176.094 0.125 0.000 1.045 277 V CA 0.157 62.589 62.300 0.220 0.000 0.899 277 V CB 0.184 32.133 31.823 0.210 0.000 1.006 277 V HN 0.712 nan 8.190 nan 0.000 0.470 278 E N 3.579 123.801 120.200 0.037 0.000 2.086 278 E HA -0.213 4.137 4.350 -0.000 0.000 0.205 278 E C 0.151 176.545 176.600 -0.344 0.000 1.027 278 E CA 1.379 57.679 56.400 -0.166 0.000 0.830 278 E CB 0.123 29.708 29.700 -0.192 0.000 0.751 278 E HN 0.743 nan 8.360 nan 0.000 0.456 279 H N 0.091 119.221 119.070 0.100 0.000 2.792 279 H HA 0.300 4.856 4.556 -0.000 0.000 0.298 279 H C -2.356 173.032 175.328 0.099 0.000 1.042 279 H CA -2.453 53.649 56.048 0.091 0.000 1.300 279 H CB 1.066 30.867 29.762 0.064 0.000 1.431 279 H HN 0.116 nan 8.280 nan 0.000 0.496 280 P HA -0.101 nan 4.420 nan 0.000 0.261 280 P C -0.054 177.332 177.300 0.143 0.000 1.165 280 P CA 0.212 63.425 63.100 0.190 0.000 0.759 280 P CB 0.674 32.500 31.700 0.210 0.000 0.772 281 V N 4.596 124.567 119.914 0.095 0.000 2.383 281 V HA 0.133 4.253 4.120 -0.000 0.000 0.275 281 V C 0.552 176.660 176.094 0.025 0.000 1.036 281 V CA -0.568 61.759 62.300 0.046 0.000 0.889 281 V CB 1.115 32.935 31.823 -0.004 0.000 0.985 281 V HN 0.606 nan 8.190 nan 0.000 0.459 282 D N 5.118 125.551 120.400 0.056 0.000 2.351 282 D HA 0.286 4.926 4.640 -0.000 0.000 0.251 282 D C -0.583 175.616 176.300 -0.168 0.000 1.137 282 D CA -0.175 53.836 54.000 0.019 0.000 0.879 282 D CB 2.046 42.946 40.800 0.167 0.000 1.181 282 D HN 0.220 nan 8.370 nan 0.000 0.448 283 V N 2.263 121.961 119.914 -0.360 0.000 2.540 283 V HA 0.520 4.640 4.120 -0.000 0.000 0.302 283 V C 0.555 176.308 176.094 -0.568 0.000 1.035 283 V CA -0.605 61.379 62.300 -0.527 0.000 0.873 283 V CB 1.427 32.764 31.823 -0.810 0.000 0.992 283 V HN 0.916 nan 8.190 nan 0.000 0.428 284 T N 0.702 115.066 114.554 -0.317 0.000 2.864 284 T HA 0.663 5.013 4.350 -0.000 0.000 0.289 284 T C -0.477 174.362 174.700 0.232 0.000 1.082 284 T CA -0.689 61.408 62.100 -0.006 0.000 1.009 284 T CB 1.450 70.319 68.868 0.002 0.000 1.234 284 T HN 0.290 nan 8.240 nan 0.000 0.526 285 F N 1.608 121.626 119.950 0.113 0.000 2.580 285 F HA 0.340 4.867 4.527 0.000 0.000 0.398 285 F C 1.584 177.386 175.800 0.003 0.000 1.023 285 F CA 1.866 59.886 58.000 0.032 0.000 1.188 285 F CB -0.483 38.452 39.000 -0.109 0.000 1.005 285 F HN 1.190 nan 8.300 nan 0.000 0.546 286 G N 3.316 112.151 108.800 0.059 0.000 2.284 286 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.216 286 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.216 286 G C 0.044 174.936 174.900 -0.013 0.000 1.009 286 G CA -0.111 45.030 45.100 0.068 0.000 0.625 286 G HN 0.597 nan 8.290 nan 0.000 0.501 287 D N 0.709 121.095 120.400 -0.024 0.000 2.378 287 D HA 0.472 5.112 4.640 -0.000 0.000 0.238 287 D C 0.768 177.006 176.300 -0.104 0.000 1.180 287 D CA 0.399 54.338 54.000 -0.101 0.000 0.895 287 D CB 0.855 41.551 40.800 -0.172 0.000 1.192 287 D HN 0.393 nan 8.370 nan 0.000 0.438 288 I N 1.203 121.672 120.570 -0.167 0.000 2.404 288 I HA 0.186 4.356 4.170 -0.000 0.000 0.293 288 I C -0.181 175.810 176.117 -0.210 0.000 0.992 288 I CA -0.759 60.443 61.300 -0.163 0.000 1.149 288 I CB 1.218 39.097 38.000 -0.202 0.000 1.315 288 I HN 0.001 nan 8.210 nan 0.000 0.446 289 L N 6.293 127.429 121.223 -0.145 0.000 2.290 289 L HA 0.624 4.964 4.340 -0.000 0.000 0.284 289 L C 0.193 177.053 176.870 -0.017 0.000 1.078 289 L CA -0.046 54.715 54.840 -0.132 0.000 0.815 289 L CB 0.958 42.903 42.059 -0.191 0.000 1.162 289 L HN 0.679 nan 8.230 nan 0.000 0.435 290 A N 3.302 126.121 122.820 -0.001 0.000 2.371 290 A HA 0.945 5.264 4.320 -0.000 0.000 0.311 290 A C -0.835 176.957 177.584 0.347 0.000 1.068 290 A CA -0.402 51.734 52.037 0.165 0.000 0.744 290 A CB 1.721 20.597 19.000 -0.206 0.000 1.239 290 A HN 0.733 nan 8.150 nan 0.000 0.435 291 A N 1.667 124.762 122.820 0.459 0.000 2.475 291 A HA 0.864 5.184 4.320 -0.000 0.000 0.301 291 A C -0.498 177.335 177.584 0.414 0.000 1.059 291 A CA -0.648 51.620 52.037 0.385 0.000 0.710 291 A CB 1.346 20.483 19.000 0.228 0.000 1.288 291 A HN 1.083 nan 8.150 nan 0.000 0.408 292 R N 1.359 122.059 120.500 0.333 0.000 2.502 292 R HA 0.597 4.937 4.340 -0.000 0.000 0.300 292 R C -1.571 174.777 176.300 0.080 0.000 0.984 292 R CA -0.324 55.906 56.100 0.216 0.000 0.882 292 R CB 1.041 31.500 30.300 0.265 0.000 1.180 292 R HN 0.801 nan 8.270 nan 0.000 0.444 293 c N 4.123 122.728 118.600 0.008 0.000 2.319 293 c HA 0.556 5.126 4.570 -0.000 0.000 0.335 293 c C 0.088 174.040 174.090 -0.230 0.000 1.274 293 c CA -0.933 55.292 56.329 -0.174 0.000 1.806 293 c CB 0.755 43.135 42.510 -0.215 0.000 2.329 293 c HN 0.499 nan 8.230 nan 0.000 0.524 294 V N 3.463 123.181 119.914 -0.327 0.000 2.394 294 V HA 0.519 4.639 4.120 -0.000 0.000 0.282 294 V C -0.378 175.459 176.094 -0.429 0.000 1.031 294 V CA -0.047 62.115 62.300 -0.229 0.000 0.881 294 V CB 0.716 32.464 31.823 -0.126 0.000 0.982 294 V HN 0.710 nan 8.190 nan 0.000 0.451 295 F N 1.705 121.627 119.950 -0.046 0.000 2.575 295 F HA 0.672 5.199 4.527 0.000 0.000 0.330 295 F C 0.496 176.265 175.800 -0.052 0.000 1.056 295 F CA -0.568 57.395 58.000 -0.062 0.000 0.964 295 F CB 2.235 41.185 39.000 -0.082 0.000 1.258 295 F HN 0.394 nan 8.300 nan 0.000 0.484 296 T N -0.304 114.349 114.554 0.164 0.000 2.829 296 T HA 0.532 4.882 4.350 -0.000 0.000 0.280 296 T C 0.563 175.299 174.700 0.059 0.000 0.999 296 T CA -0.311 61.838 62.100 0.082 0.000 0.983 296 T CB 1.237 70.135 68.868 0.050 0.000 0.968 296 T HN 0.763 nan 8.240 nan 0.000 0.446 297 G N 2.440 111.257 108.800 0.028 0.000 3.233 297 G HA2 0.166 4.126 3.960 -0.000 0.000 0.234 297 G HA3 0.166 4.126 3.960 -0.000 0.000 0.234 297 G C 0.331 175.240 174.900 0.015 0.000 1.137 297 G CA -0.248 44.854 45.100 0.003 0.000 0.763 297 G HN 0.741 nan 8.290 nan 0.000 0.549 298 E N 0.253 120.469 120.200 0.026 0.000 2.415 298 E HA 0.365 4.715 4.350 -0.000 0.000 0.263 298 E C 1.486 178.109 176.600 0.038 0.000 0.995 298 E CA 0.848 57.264 56.400 0.027 0.000 0.915 298 E CB 0.094 29.811 29.700 0.028 0.000 0.951 298 E HN 0.267 nan 8.360 nan 0.000 0.449 299 G N 3.917 112.735 108.800 0.031 0.000 2.179 299 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.260 299 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.260 299 G C 0.183 175.107 174.900 0.040 0.000 0.977 299 G CA 0.118 45.239 45.100 0.036 0.000 0.641 299 G HN 0.457 nan 8.290 nan 0.000 0.533 300 R N -0.106 120.416 120.500 0.036 0.000 2.549 300 R HA 0.661 5.001 4.340 -0.000 0.000 0.267 300 R C 1.544 177.854 176.300 0.018 0.000 1.045 300 R CA 0.403 56.523 56.100 0.034 0.000 1.115 300 R CB 0.785 31.099 30.300 0.023 0.000 1.121 300 R HN 0.452 nan 8.270 nan 0.000 0.543 301 T N -3.341 111.223 114.554 0.017 0.000 2.987 301 T HA 0.241 4.591 4.350 -0.000 0.000 0.248 301 T C 0.367 175.070 174.700 0.005 0.000 0.997 301 T CA -0.076 62.030 62.100 0.010 0.000 1.013 301 T CB 0.709 69.585 68.868 0.012 0.000 1.077 301 T HN 0.491 nan 8.240 nan 0.000 0.483 302 E N 0.624 120.827 120.200 0.005 0.000 2.393 302 E HA 0.700 5.050 4.350 -0.000 0.000 0.265 302 E C -0.933 175.655 176.600 -0.019 0.000 0.941 302 E CA -1.364 55.036 56.400 0.000 0.000 0.801 302 E CB 2.029 31.738 29.700 0.015 0.000 1.313 302 E HN 0.340 nan 8.360 nan 0.000 0.435 303 A N 0.756 123.554 122.820 -0.036 0.000 2.462 303 A HA 0.297 4.617 4.320 -0.000 0.000 0.243 303 A C -0.202 177.320 177.584 -0.104 0.000 1.076 303 A CA 0.204 52.179 52.037 -0.104 0.000 0.773 303 A CB 0.033 18.939 19.000 -0.157 0.000 1.010 303 A HN 0.421 nan 8.150 nan 0.000 0.493 304 T N 2.619 117.068 114.554 -0.175 0.000 2.786 304 T HA 0.440 4.790 4.350 -0.000 0.000 0.283 304 T C -0.724 173.818 174.700 -0.264 0.000 0.992 304 T CA -0.139 61.875 62.100 -0.144 0.000 0.954 304 T CB 0.386 69.160 68.868 -0.157 0.000 0.934 304 T HN 0.642 nan 8.240 nan 0.000 0.440 305 H N 1.985 120.973 119.070 -0.137 0.000 2.690 305 H HA 0.372 4.928 4.556 -0.000 0.000 0.314 305 H C 0.134 175.342 175.328 -0.199 0.000 1.069 305 H CA -0.415 55.547 56.048 -0.145 0.000 1.436 305 H CB 0.275 29.981 29.762 -0.094 0.000 1.462 305 H HN 0.496 nan 8.280 nan 0.000 0.511 306 I N 3.613 124.076 120.570 -0.179 0.000 2.301 306 I HA 0.371 4.541 4.170 -0.000 0.000 0.292 306 I C 0.774 176.825 176.117 -0.110 0.000 1.046 306 I CA 0.237 61.384 61.300 -0.255 0.000 1.282 306 I CB 0.345 38.103 38.000 -0.403 0.000 1.409 306 I HN 0.887 nan 8.210 nan 0.000 0.484 307 G N 3.598 112.349 108.800 -0.081 0.000 2.663 307 G HA2 0.252 4.212 3.960 -0.000 0.000 0.686 307 G HA3 0.252 4.212 3.960 -0.000 0.000 0.686 307 G C 0.178 175.068 174.900 -0.017 0.000 1.246 307 G CA -0.628 44.452 45.100 -0.034 0.000 0.795 307 G HN 1.168 nan 8.290 nan 0.000 0.627 308 G N 0.097 108.890 108.800 -0.013 0.000 2.551 308 G HA2 0.108 4.068 3.960 -0.000 0.000 0.383 308 G HA3 0.108 4.068 3.960 -0.000 0.000 0.383 308 G C 1.389 176.275 174.900 -0.024 0.000 1.370 308 G CA 2.217 47.307 45.100 -0.017 0.000 0.940 308 G HN 2.671 nan 8.290 nan 0.000 0.524 309 T N -1.222 113.302 114.554 -0.049 0.000 4.526 309 T HA -0.303 4.047 4.350 -0.000 0.000 0.332 309 T C 1.076 175.756 174.700 -0.032 0.000 0.846 309 T CA 2.029 64.088 62.100 -0.068 0.000 1.955 309 T CB -1.546 67.251 68.868 -0.120 0.000 2.056 309 T HN 1.994 nan 8.240 nan 0.000 0.866 310 S N 1.330 117.022 115.700 -0.013 0.000 3.594 310 S HA 0.018 4.488 4.470 -0.000 0.000 0.157 310 S C 0.313 174.929 174.600 0.027 0.000 0.330 310 S CA 0.522 58.731 58.200 0.016 0.000 1.475 310 S CB -0.409 62.802 63.200 0.019 0.000 1.120 310 S HN 0.648 nan 8.310 nan 0.000 0.285 311 S N 2.234 117.954 115.700 0.033 0.000 2.668 311 S HA 0.387 4.857 4.470 -0.000 0.000 0.277 311 S C 0.254 174.891 174.600 0.062 0.000 1.170 311 S CA -0.849 57.376 58.200 0.040 0.000 0.994 311 S CB 1.565 64.768 63.200 0.005 0.000 1.051 311 S HN 0.651 nan 8.310 nan 0.000 0.484 312 D N 1.323 121.789 120.400 0.111 0.000 4.429 312 D HA -0.190 4.450 4.640 -0.000 0.000 0.235 312 D C 0.324 176.706 176.300 0.138 0.000 1.091 312 D CA 2.006 56.093 54.000 0.145 0.000 2.197 312 D CB -0.350 40.499 40.800 0.080 0.000 1.181 312 D HN 0.489 nan 8.370 nan 0.000 0.415 313 E N 0.491 120.639 120.200 -0.086 0.000 2.235 313 E HA 0.716 5.066 4.350 -0.000 0.000 0.265 313 E C -0.031 176.364 176.600 -0.343 0.000 0.940 313 E CA -0.503 55.713 56.400 -0.307 0.000 0.819 313 E CB 1.624 31.040 29.700 -0.474 0.000 1.206 313 E HN 0.500 nan 8.360 nan 0.000 0.409 314 M N -0.715 118.637 119.600 -0.413 0.000 2.578 314 M HA 0.554 5.034 4.480 -0.000 0.000 0.276 314 M C -1.153 175.149 176.300 0.004 0.000 1.245 314 M CA -0.983 54.202 55.300 -0.193 0.000 0.871 314 M CB 2.062 34.575 32.600 -0.146 0.000 1.722 314 M HN 0.343 nan 8.290 nan 0.000 0.473 315 c N 1.893 120.551 118.600 0.096 0.000 2.383 315 c HA 0.607 5.176 4.570 -0.000 0.000 0.330 315 c C -1.317 172.826 174.090 0.087 0.000 1.168 315 c CA -0.207 56.214 56.329 0.153 0.000 1.374 315 c CB 0.246 42.903 42.510 0.244 0.000 2.014 315 c HN 1.010 nan 8.230 nan 0.000 0.439 316 N N 4.087 122.844 118.700 0.095 0.000 2.314 316 N HA 0.609 5.349 4.740 -0.000 0.000 0.294 316 N C -1.398 174.118 175.510 0.011 0.000 1.029 316 N CA -0.641 52.412 53.050 0.004 0.000 0.845 316 N CB 1.976 40.472 38.487 0.015 0.000 1.321 316 N HN 0.522 nan 8.380 nan 0.000 0.481 317 L N 3.353 124.545 121.223 -0.052 0.000 2.298 317 L HA 0.434 4.774 4.340 -0.000 0.000 0.284 317 L C -1.614 175.251 176.870 -0.008 0.000 1.013 317 L CA -0.647 54.229 54.840 0.061 0.000 0.824 317 L CB 0.269 42.398 42.059 0.116 0.000 1.221 317 L HN 0.443 nan 8.230 nan 0.000 0.418 318 Y N 6.098 126.529 120.300 0.218 0.000 2.477 318 Y HA 0.450 5.000 4.550 -0.000 0.000 0.349 318 Y C 0.153 176.285 175.900 0.387 0.000 0.977 318 Y CA -0.197 58.081 58.100 0.296 0.000 1.214 318 Y CB 0.724 39.344 38.460 0.267 0.000 1.124 318 Y HN 0.440 nan 8.280 nan 0.000 0.521 319 I N 5.244 126.091 120.570 0.463 0.000 2.307 319 I HA 0.242 4.412 4.170 -0.000 0.000 0.289 319 I C -0.234 176.089 176.117 0.344 0.000 1.021 319 I CA -0.321 61.212 61.300 0.387 0.000 1.224 319 I CB 0.856 39.054 38.000 0.329 0.000 1.376 319 I HN 0.548 nan 8.210 nan 0.000 0.470 320 M N 8.540 128.228 119.600 0.146 0.000 2.108 320 M HA 0.348 4.828 4.480 -0.000 0.000 0.354 320 M C -1.267 174.896 176.300 -0.229 0.000 1.229 320 M CA -0.397 54.790 55.300 -0.189 0.000 1.081 320 M CB 0.663 32.876 32.600 -0.645 0.000 1.606 320 M HN 0.514 nan 8.290 nan 0.000 0.467 321 Y N 3.632 123.988 120.300 0.092 0.000 2.634 321 Y HA 0.793 5.343 4.550 -0.000 0.000 0.340 321 Y C -1.808 174.338 175.900 0.410 0.000 1.058 321 Y CA -1.606 56.610 58.100 0.194 0.000 1.081 321 Y CB 0.645 39.170 38.460 0.109 0.000 1.295 321 Y HN 0.612 nan 8.280 nan 0.000 0.487 322 Y N -0.166 120.550 120.300 0.694 0.000 2.536 322 Y HA 0.882 5.432 4.550 -0.000 0.000 0.347 322 Y C -1.131 175.069 175.900 0.500 0.000 1.000 322 Y CA -2.541 55.847 58.100 0.480 0.000 1.051 322 Y CB 1.776 40.331 38.460 0.157 0.000 1.259 322 Y HN 0.677 nan 8.280 nan 0.000 0.468 323 M N 1.767 121.729 119.600 0.603 0.000 2.518 323 M HA 0.291 4.771 4.480 -0.000 0.000 0.300 323 M C -0.815 175.706 176.300 0.368 0.000 1.175 323 M CA -0.827 54.742 55.300 0.449 0.000 0.890 323 M CB 2.641 35.453 32.600 0.354 0.000 1.710 323 M HN 0.881 nan 8.290 nan 0.000 0.453 324 E N 1.347 121.754 120.200 0.344 0.000 2.558 324 E HA 0.064 4.414 4.350 -0.000 0.000 0.255 324 E C 0.764 177.415 176.600 0.085 0.000 0.968 324 E CA 0.340 56.862 56.400 0.205 0.000 0.939 324 E CB 0.977 30.832 29.700 0.257 0.000 0.921 324 E HN 0.777 nan 8.360 nan 0.000 0.477 325 A N 6.010 128.835 122.820 0.009 0.000 1.927 325 A HA -0.290 4.030 4.320 -0.000 0.000 0.220 325 A C 1.907 179.445 177.584 -0.076 0.000 1.185 325 A CA 2.205 54.240 52.037 -0.003 0.000 0.639 325 A CB -0.564 18.411 19.000 -0.041 0.000 0.820 325 A HN 0.836 nan 8.150 nan 0.000 0.451 326 K N -2.141 118.099 120.400 -0.266 0.000 2.365 326 K HA -0.102 4.218 4.320 -0.000 0.000 0.199 326 K C 1.020 177.372 176.600 -0.413 0.000 1.045 326 K CA 1.393 57.445 56.287 -0.391 0.000 0.962 326 K CB -0.311 31.853 32.500 -0.559 0.000 0.759 326 K HN 0.518 nan 8.250 nan 0.000 0.469 327 Y N 1.336 121.568 120.300 -0.113 0.000 2.449 327 Y HA 0.372 4.922 4.550 -0.000 0.000 0.254 327 Y C 1.111 177.015 175.900 0.007 0.000 1.140 327 Y CA -0.926 57.071 58.100 -0.172 0.000 1.272 327 Y CB -0.111 38.125 38.460 -0.372 0.000 1.114 327 Y HN 0.067 nan 8.280 nan 0.000 0.525 328 A N 2.113 125.034 122.820 0.168 0.000 2.498 328 A HA 0.469 4.789 4.320 -0.000 0.000 0.239 328 A C 0.087 177.772 177.584 0.168 0.000 1.068 328 A CA -0.218 51.944 52.037 0.209 0.000 0.766 328 A CB -0.324 18.804 19.000 0.213 0.000 1.003 328 A HN 0.457 nan 8.150 nan 0.000 0.497 329 L N -0.445 120.894 121.223 0.194 0.000 2.309 329 L HA 0.692 5.032 4.340 -0.000 0.000 0.261 329 L C 0.448 177.453 176.870 0.224 0.000 1.021 329 L CA -0.787 54.121 54.840 0.114 0.000 0.823 329 L CB 1.796 43.852 42.059 -0.006 0.000 1.366 329 L HN 0.448 nan 8.230 nan 0.000 0.423 330 S N 0.293 116.040 115.700 0.077 0.000 2.470 330 S HA 0.271 4.741 4.470 -0.000 0.000 0.225 330 S C -0.256 174.557 174.600 0.355 0.000 1.006 330 S CA 0.548 58.875 58.200 0.210 0.000 0.934 330 S CB -0.372 62.945 63.200 0.195 0.000 0.778 330 S HN 0.603 nan 8.310 nan 0.000 0.517 331 F N -1.011 119.136 119.950 0.329 0.000 2.703 331 F HA 0.756 5.283 4.527 0.000 0.000 0.308 331 F C -1.280 174.662 175.800 0.236 0.000 1.126 331 F CA -1.613 56.576 58.000 0.314 0.000 0.959 331 F CB 0.767 39.897 39.000 0.216 0.000 1.297 331 F HN -0.226 nan 8.300 nan 0.000 0.441 332 M N 1.280 121.206 119.600 0.544 0.000 2.575 332 M HA 0.701 5.181 4.480 -0.000 0.000 0.284 332 M C -1.354 174.874 176.300 -0.120 0.000 1.253 332 M CA -0.534 54.879 55.300 0.189 0.000 0.861 332 M CB 3.200 35.858 32.600 0.096 0.000 1.733 332 M HN 0.801 nan 8.290 nan 0.000 0.462 333 T N 0.227 114.625 114.554 -0.260 0.000 2.903 333 T HA 0.524 4.874 4.350 -0.000 0.000 0.299 333 T C -1.855 172.642 174.700 -0.338 0.000 1.093 333 T CA -0.603 61.313 62.100 -0.308 0.000 1.002 333 T CB 2.003 70.807 68.868 -0.106 0.000 1.127 333 T HN 0.804 nan 8.240 nan 0.000 0.488 334 c N 3.001 121.469 118.600 -0.219 0.000 2.397 334 c HA 0.716 5.286 4.570 -0.000 0.000 0.325 334 c C 1.023 175.119 174.090 0.010 0.000 1.201 334 c CA -0.288 56.032 56.329 -0.015 0.000 1.377 334 c CB -0.329 42.289 42.510 0.180 0.000 2.038 334 c HN 1.072 nan 8.230 nan 0.000 0.457 335 T N 1.344 115.904 114.554 0.011 0.000 3.339 335 T HA 0.324 4.674 4.350 -0.000 0.000 0.292 335 T C -0.123 174.587 174.700 0.016 0.000 1.012 335 T CA -0.401 61.704 62.100 0.009 0.000 0.937 335 T CB -0.376 68.488 68.868 -0.006 0.000 1.164 335 T HN 0.895 nan 8.240 nan 0.000 0.509 336 K N -0.053 120.366 120.400 0.032 0.000 2.318 336 K HA 0.660 4.980 4.320 -0.000 0.000 0.265 336 K C -1.512 175.112 176.600 0.038 0.000 1.055 336 K CA -1.184 55.119 56.287 0.026 0.000 0.896 336 K CB 0.869 33.383 32.500 0.023 0.000 1.479 336 K HN -0.108 nan 8.250 nan 0.000 0.449 337 N N 1.150 119.865 118.700 0.025 0.000 2.746 337 N HA 0.111 4.851 4.740 -0.000 0.000 0.250 337 N C 0.244 175.787 175.510 0.054 0.000 1.146 337 N CA -0.675 52.396 53.050 0.036 0.000 0.828 337 N CB 1.374 39.837 38.487 -0.041 0.000 1.158 337 N HN 0.595 nan 8.380 nan 0.000 0.519 338 V N 0.411 120.368 119.914 0.073 0.000 2.809 338 V HA 0.332 4.452 4.120 -0.000 0.000 0.256 338 V C 0.936 177.072 176.094 0.070 0.000 1.080 338 V CA 1.328 63.662 62.300 0.056 0.000 1.102 338 V CB -0.564 31.284 31.823 0.042 0.000 0.705 338 V HN 0.539 nan 8.190 nan 0.000 0.475 339 A N 0.813 123.704 122.820 0.118 0.000 3.297 339 A HA 0.639 4.959 4.320 -0.000 0.000 0.304 339 A C -1.211 176.531 177.584 0.263 0.000 0.963 339 A CA -0.756 51.364 52.037 0.139 0.000 0.935 339 A CB 0.300 19.356 19.000 0.093 0.000 1.093 339 A HN 0.373 nan 8.150 nan 0.000 0.480 340 P HA -0.189 nan 4.420 nan 0.000 0.218 340 P C 0.926 178.393 177.300 0.279 0.000 1.149 340 P CA 1.492 64.715 63.100 0.205 0.000 0.817 340 P CB 0.011 31.742 31.700 0.052 0.000 0.785 341 D N 0.437 120.946 120.400 0.181 0.000 2.242 341 D HA -0.256 4.384 4.640 -0.000 0.000 0.190 341 D C 1.895 178.310 176.300 0.192 0.000 1.012 341 D CA 1.388 55.477 54.000 0.149 0.000 0.875 341 D CB -1.139 39.718 40.800 0.095 0.000 0.922 341 D HN 0.188 nan 8.370 nan 0.000 0.448 342 M N -0.471 119.263 119.600 0.224 0.000 2.144 342 M HA -0.151 4.329 4.480 -0.000 0.000 0.260 342 M C 2.010 178.435 176.300 0.208 0.000 1.067 342 M CA 1.374 56.777 55.300 0.171 0.000 1.095 342 M CB -0.324 32.283 32.600 0.012 0.000 1.365 342 M HN -0.034 nan 8.290 nan 0.000 0.406 343 F N -0.308 119.762 119.950 0.201 0.000 2.604 343 F HA -0.070 4.457 4.527 0.000 0.000 0.298 343 F C 2.255 178.049 175.800 -0.011 0.000 1.131 343 F CA 0.798 58.872 58.000 0.123 0.000 1.457 343 F CB -0.554 38.505 39.000 0.099 0.000 1.095 343 F HN 0.073 nan 8.300 nan 0.000 0.574 344 R N -0.313 120.273 120.500 0.143 0.000 2.096 344 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 344 R C 1.890 178.164 176.300 -0.044 0.000 1.127 344 R CA 1.820 57.946 56.100 0.045 0.000 0.968 344 R CB -0.945 29.385 30.300 0.050 0.000 0.861 344 R HN 0.327 nan 8.270 nan 0.000 0.440 345 T N -1.604 112.915 114.554 -0.059 0.000 3.188 345 T HA 0.207 4.557 4.350 -0.000 0.000 0.250 345 T C 0.804 175.200 174.700 -0.507 0.000 1.077 345 T CA -0.258 61.750 62.100 -0.154 0.000 0.967 345 T CB -0.245 68.624 68.868 0.003 0.000 1.006 345 T HN 0.073 nan 8.240 nan 0.000 0.552 346 I N 2.653 122.815 120.570 -0.679 0.000 2.692 346 I HA 0.232 4.402 4.170 -0.000 0.000 0.284 346 I C -2.071 173.458 176.117 -0.980 0.000 1.159 346 I CA -2.433 58.023 61.300 -1.406 0.000 1.423 346 I CB 0.973 38.364 38.000 -1.015 0.000 1.380 346 I HN 0.060 nan 8.210 nan 0.000 0.580 347 P HA 0.001 nan 4.420 nan 0.000 0.265 347 P C -0.054 177.024 177.300 -0.371 0.000 1.193 347 P CA 0.028 62.790 63.100 -0.563 0.000 0.765 347 P CB 0.791 32.219 31.700 -0.453 0.000 0.823 348 A N 3.784 126.467 122.820 -0.230 0.000 2.019 348 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 348 A C 1.895 179.421 177.584 -0.097 0.000 1.164 348 A CA 1.839 53.787 52.037 -0.148 0.000 0.644 348 A CB -1.028 17.908 19.000 -0.107 0.000 0.805 348 A HN 0.729 nan 8.150 nan 0.000 0.449 349 E N 0.183 120.340 120.200 -0.072 0.000 2.160 349 E HA -0.078 4.271 4.350 -0.000 0.000 0.195 349 E C 1.823 178.432 176.600 0.016 0.000 0.991 349 E CA 1.206 57.597 56.400 -0.014 0.000 0.810 349 E CB -0.592 29.121 29.700 0.022 0.000 0.742 349 E HN 0.465 nan 8.360 nan 0.000 0.466 350 A N 1.298 124.135 122.820 0.029 0.000 2.084 350 A HA -0.189 4.131 4.320 -0.000 0.000 0.221 350 A C 1.671 179.267 177.584 0.021 0.000 1.161 350 A CA 1.620 53.709 52.037 0.086 0.000 0.653 350 A CB -0.438 18.563 19.000 0.001 0.000 0.802 350 A HN 0.240 nan 8.150 nan 0.000 0.457 351 N N -0.781 117.905 118.700 -0.023 0.000 2.254 351 N HA 0.196 4.936 4.740 -0.000 0.000 0.190 351 N C -0.031 175.463 175.510 -0.027 0.000 1.107 351 N CA 0.064 53.098 53.050 -0.028 0.000 0.869 351 N CB 0.224 38.685 38.487 -0.042 0.000 0.983 351 N HN 0.455 nan 8.380 nan 0.000 0.487 352 I N 2.844 123.399 120.570 -0.024 0.000 2.452 352 I HA 0.128 4.298 4.170 -0.000 0.000 0.287 352 I C -1.928 174.172 176.117 -0.029 0.000 1.079 352 I CA -1.570 59.715 61.300 -0.026 0.000 1.387 352 I CB 0.607 38.593 38.000 -0.023 0.000 1.404 352 I HN -0.268 nan 8.210 nan 0.000 0.522 353 P HA 0.036 nan 4.420 nan 0.000 0.266 353 P C -0.397 176.882 177.300 -0.035 0.000 1.193 353 P CA 0.183 63.262 63.100 -0.034 0.000 0.770 353 P CB 0.593 32.277 31.700 -0.027 0.000 0.836 354 I N 4.127 124.672 120.570 -0.042 0.000 2.668 354 I HA 0.286 4.456 4.170 -0.000 0.000 0.276 354 I C -2.362 173.731 176.117 -0.041 0.000 1.139 354 I CA -2.479 58.794 61.300 -0.045 0.000 1.133 354 I CB 1.326 39.291 38.000 -0.058 0.000 1.327 354 I HN 0.258 nan 8.210 nan 0.000 0.520 355 P HA 0.000 nan 4.420 nan 0.000 0.216 355 P CA 0.000 63.087 63.100 -0.021 0.000 0.800 355 P CB 0.000 31.691 31.700 -0.015 0.000 0.726