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 3jyc_1_A DATA FIRST_RESID 43 DATA SEQUENCE NRFVKKNGQC NVEFTNMDXX XXXXXXXMFT TCVDIRWRYM LLLFSLAFLV DATA SEQUENCE SWLLFGLIFW LIALIHGDLE NPGGDDTFKP cVLQVNGFVA AFLFSIETQT DATA SEQUENCE TIGYGFRCVT EEcPLAVFMV VVQSIVGCII DSFMIGAIMA KMARPKKRAQ DATA SEQUENCE TLLFSHNAVV AMRDGKLCLM WRVGNLRKSH IVEAHVRAQL IKPRITEEGE DATA SEQUENCE YIPLDQIDID VGFDKGLDRI FLVSPITILH EINEDSPLFG ISRQDLETDD DATA SEQUENCE FEIVVILEGM VEATAMTTQA RSSYLASEIL WGHRFEPVLF EEKNQYKVDY DATA SEQUENCE SHFHKTYEVP STPRCSAKDL VENKFLLSNS 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 43 N HA 0.000 nan 4.740 nan 0.000 0.220 43 N C 0.000 175.662 175.510 0.254 0.000 1.280 43 N CA 0.000 53.120 53.050 0.116 0.000 0.885 43 N CB 0.000 38.524 38.487 0.062 0.000 1.341 44 R N -0.277 120.363 120.500 0.234 0.000 2.590 44 R HA 0.223 4.565 4.340 0.003 0.000 0.274 44 R C -0.150 176.394 176.300 0.407 0.000 1.061 44 R CA -0.036 56.224 56.100 0.266 0.000 1.081 44 R CB 0.263 30.670 30.300 0.178 0.000 0.984 44 R HN 0.588 nan 8.270 nan 0.000 0.448 45 F N 2.411 122.430 119.950 0.114 0.000 2.505 45 F HA 0.157 4.686 4.527 0.003 0.000 0.289 45 F C -0.014 175.825 175.800 0.065 0.000 1.101 45 F CA -0.070 57.930 58.000 -0.000 0.000 1.446 45 F CB 0.973 39.898 39.000 -0.125 0.000 1.123 45 F HN 0.134 nan 8.300 nan 0.000 0.564 46 V N 2.788 122.768 119.914 0.110 0.000 2.447 46 V HA 0.186 4.308 4.120 0.003 0.000 0.292 46 V C -0.455 175.672 176.094 0.055 0.000 1.021 46 V CA -1.152 61.152 62.300 0.007 0.000 0.850 46 V CB 1.438 33.240 31.823 -0.035 0.000 1.005 46 V HN 0.017 nan 8.190 nan 0.000 0.426 47 K N 2.646 123.082 120.400 0.061 0.000 2.397 47 K HA 0.142 4.464 4.320 0.003 0.000 0.265 47 K C 0.999 177.621 176.600 0.035 0.000 0.982 47 K CA -0.131 56.191 56.287 0.059 0.000 0.931 47 K CB 0.726 33.262 32.500 0.060 0.000 0.943 47 K HN 0.482 nan 8.250 nan 0.000 0.501 48 K N 1.536 121.955 120.400 0.032 0.000 2.585 48 K HA -0.155 4.167 4.320 0.003 0.000 0.194 48 K C 0.436 177.041 176.600 0.008 0.000 1.037 48 K CA 1.178 57.475 56.287 0.017 0.000 0.964 48 K CB -0.297 32.213 32.500 0.018 0.000 0.787 48 K HN 0.519 nan 8.250 nan 0.000 0.488 49 N N -2.112 116.596 118.700 0.013 0.000 2.241 49 N HA 0.125 4.867 4.740 0.003 0.000 0.238 49 N C 0.706 176.221 175.510 0.008 0.000 1.244 49 N CA 0.242 53.297 53.050 0.009 0.000 0.880 49 N CB 1.358 39.854 38.487 0.016 0.000 1.179 49 N HN 0.026 nan 8.380 nan 0.000 0.513 50 G N 0.016 108.816 108.800 0.000 0.000 2.358 50 G HA2 -0.360 3.602 3.960 0.003 0.000 0.224 50 G HA3 -0.360 3.602 3.960 0.003 0.000 0.224 50 G C 0.046 174.964 174.900 0.030 0.000 1.073 50 G CA -0.009 45.087 45.100 -0.006 0.000 0.635 50 G HN 0.542 nan 8.290 nan 0.000 0.509 51 Q N 1.077 120.910 119.800 0.054 0.000 2.304 51 Q HA 0.363 4.705 4.340 0.003 0.000 0.315 51 Q C 0.241 176.287 176.000 0.076 0.000 1.075 51 Q CA 0.649 56.501 55.803 0.081 0.000 0.988 51 Q CB 0.078 28.857 28.738 0.068 0.000 1.146 51 Q HN 0.524 nan 8.270 nan 0.000 0.383 52 C N 4.780 124.143 119.300 0.105 0.000 2.285 52 C HA 0.238 4.700 4.460 0.003 0.000 0.335 52 C C 0.654 175.715 174.990 0.119 0.000 1.267 52 C CA -0.839 58.211 59.018 0.053 0.000 1.762 52 C CB -0.256 27.516 27.740 0.053 0.000 2.365 52 C HN 0.834 nan 8.230 nan 0.000 0.527 53 N N 1.838 120.634 118.700 0.160 0.000 3.105 53 N HA 0.201 4.942 4.740 0.003 0.000 0.309 53 N C -0.226 175.494 175.510 0.350 0.000 1.291 53 N CA 0.135 53.344 53.050 0.265 0.000 1.153 53 N CB -0.063 38.627 38.487 0.337 0.000 1.447 53 N HN 0.665 nan 8.380 nan 0.000 0.555 54 V N -2.851 117.244 119.914 0.302 0.000 2.789 54 V HA 0.570 4.692 4.120 0.003 0.000 0.311 54 V C -0.334 175.956 176.094 0.328 0.000 1.073 54 V CA -1.108 61.377 62.300 0.308 0.000 0.921 54 V CB 2.329 34.310 31.823 0.264 0.000 1.009 54 V HN 0.031 nan 8.190 nan 0.000 0.426 55 E N 2.219 122.577 120.200 0.262 0.000 2.187 55 E HA 0.640 4.992 4.350 0.003 0.000 0.268 55 E C -1.784 174.998 176.600 0.303 0.000 0.896 55 E CA -0.703 55.885 56.400 0.313 0.000 0.766 55 E CB 1.698 31.515 29.700 0.196 0.000 1.142 55 E HN 0.647 nan 8.360 nan 0.000 0.408 56 F N 1.663 121.670 119.950 0.095 0.000 2.399 56 F HA 0.426 4.955 4.527 0.003 0.000 0.334 56 F C 0.799 176.648 175.800 0.083 0.000 1.097 56 F CA -0.428 57.641 58.000 0.116 0.000 1.076 56 F CB 1.850 40.844 39.000 -0.009 0.000 1.162 56 F HN 0.323 nan 8.300 nan 0.000 0.495 57 T N -0.986 113.731 114.554 0.272 0.000 2.883 57 T HA 0.381 4.733 4.350 0.003 0.000 0.301 57 T C -0.650 174.151 174.700 0.169 0.000 1.158 57 T CA -1.086 61.119 62.100 0.174 0.000 1.007 57 T CB 1.633 70.582 68.868 0.136 0.000 1.186 57 T HN 0.566 nan 8.240 nan 0.000 0.499 58 N N 0.219 118.985 118.700 0.110 0.000 2.738 58 N HA -0.130 4.612 4.740 0.003 0.000 0.249 58 N C -0.696 174.875 175.510 0.102 0.000 1.047 58 N CA 0.673 53.783 53.050 0.100 0.000 0.707 58 N CB -1.541 37.012 38.487 0.110 0.000 0.937 58 N HN 0.808 nan 8.380 nan 0.000 0.545 59 M N 0.843 120.471 119.600 0.048 0.000 2.209 59 M HA 0.142 4.624 4.480 0.003 0.000 0.355 59 M C 1.062 177.360 176.300 -0.002 0.000 1.171 59 M CA -0.686 54.611 55.300 -0.006 0.000 1.069 59 M CB 1.059 33.590 32.600 -0.114 0.000 1.622 59 M HN 0.117 nan 8.290 nan 0.000 0.459 71 F N 2.156 122.117 119.950 0.019 0.000 2.703 71 F HA 0.529 5.058 4.527 0.003 0.000 0.299 71 F C 1.723 177.538 175.800 0.024 0.000 1.229 71 F CA 1.854 59.868 58.000 0.022 0.000 1.430 71 F CB -2.248 36.770 39.000 0.029 0.000 1.053 71 F HN 1.590 nan 8.300 nan 0.000 0.513 72 T N -1.880 112.685 114.554 0.019 0.000 3.035 72 T HA 0.186 4.538 4.350 0.003 0.000 0.268 72 T C 1.780 176.492 174.700 0.019 0.000 1.109 72 T CA 1.882 63.992 62.100 0.017 0.000 1.119 72 T CB -0.889 67.987 68.868 0.013 0.000 0.900 72 T HN 0.651 nan 8.240 nan 0.000 0.503 73 T N -1.029 113.537 114.554 0.020 0.000 3.129 73 T HA 0.398 4.750 4.350 0.003 0.000 0.251 73 T C 2.325 177.043 174.700 0.030 0.000 1.117 73 T CA 1.239 63.352 62.100 0.022 0.000 1.034 73 T CB -1.081 67.797 68.868 0.017 0.000 0.968 73 T HN 0.681 nan 8.240 nan 0.000 0.526 74 C N 0.866 120.186 119.300 0.032 0.000 2.450 74 C HA 0.490 4.952 4.460 0.003 0.000 0.279 74 C C 2.977 177.998 174.990 0.051 0.000 1.335 74 C CA 1.382 60.426 59.018 0.043 0.000 1.749 74 C CB -1.129 26.637 27.740 0.044 0.000 1.963 74 C HN 0.569 nan 8.230 nan 0.000 0.501 75 V N 0.577 120.516 119.914 0.040 0.000 2.278 75 V HA -0.037 4.085 4.120 0.003 0.000 0.251 75 V C 1.800 177.922 176.094 0.047 0.000 1.062 75 V CA 3.690 66.012 62.300 0.037 0.000 1.038 75 V CB -1.251 30.587 31.823 0.025 0.000 0.646 75 V HN 0.732 nan 8.190 nan 0.000 0.447 76 D N -1.163 119.268 120.400 0.052 0.000 2.755 76 D HA 0.556 5.198 4.640 0.003 0.000 0.257 76 D C 1.408 177.752 176.300 0.073 0.000 1.291 76 D CA 0.551 54.592 54.000 0.068 0.000 0.836 76 D CB -0.388 40.450 40.800 0.063 0.000 1.059 76 D HN 1.216 nan 8.370 nan 0.000 0.486 77 I N -1.650 118.963 120.570 0.072 0.000 2.761 77 I HA 0.346 4.517 4.170 0.003 0.000 0.266 77 I C 1.763 177.936 176.117 0.093 0.000 1.239 77 I CA 2.231 63.574 61.300 0.071 0.000 1.451 77 I CB -1.806 36.236 38.000 0.070 0.000 1.096 77 I HN 1.186 nan 8.210 nan 0.000 0.465 78 R N -3.450 117.123 120.500 0.123 0.000 3.480 78 R HA 0.255 4.597 4.340 0.003 0.000 0.261 78 R C 0.507 176.966 176.300 0.266 0.000 0.866 78 R CA 0.174 56.374 56.100 0.167 0.000 0.776 78 R CB -1.122 29.291 30.300 0.190 0.000 1.555 78 R HN 0.669 nan 8.270 nan 0.000 0.478 79 W N 0.131 121.466 121.300 0.058 0.000 2.633 79 W HA 0.219 4.881 4.660 0.003 0.000 0.295 79 W C 1.266 177.845 176.519 0.100 0.000 1.133 79 W CA 1.653 59.036 57.345 0.064 0.000 1.490 79 W CB 0.526 30.015 29.460 0.048 0.000 1.127 79 W HN 0.650 nan 8.180 nan 0.000 0.538 80 R N -1.452 119.224 120.500 0.294 0.000 2.519 80 R HA 0.018 4.360 4.340 0.003 0.000 0.375 80 R C 0.791 177.230 176.300 0.232 0.000 0.926 80 R CA -0.308 55.890 56.100 0.162 0.000 1.166 80 R CB -0.195 30.189 30.300 0.139 0.000 1.626 80 R HN 0.021 nan 8.270 nan 0.000 0.529 81 Y N 0.927 121.285 120.300 0.097 0.000 2.583 81 Y HA 0.065 4.617 4.550 0.003 0.000 0.293 81 Y C 2.112 178.036 175.900 0.040 0.000 1.157 81 Y CA 0.833 58.971 58.100 0.064 0.000 1.315 81 Y CB 0.200 38.699 38.460 0.064 0.000 1.021 81 Y HN 0.064 nan 8.280 nan 0.000 0.536 82 M N -1.573 118.134 119.600 0.178 0.000 2.394 82 M HA -0.027 4.455 4.480 0.003 0.000 0.266 82 M C 1.331 177.741 176.300 0.184 0.000 1.098 82 M CA 1.280 56.669 55.300 0.148 0.000 1.149 82 M CB 0.060 32.769 32.600 0.182 0.000 1.369 82 M HN 0.177 nan 8.290 nan 0.000 0.450 83 L N 0.100 121.397 121.223 0.124 0.000 2.217 83 L HA -0.101 4.241 4.340 0.003 0.000 0.211 83 L C 1.954 178.852 176.870 0.047 0.000 1.107 83 L CA 0.816 55.715 54.840 0.098 0.000 0.783 83 L CB -0.411 41.669 42.059 0.036 0.000 0.919 83 L HN 0.389 nan 8.230 nan 0.000 0.442 84 L N -0.888 120.325 121.223 -0.017 0.000 2.509 84 L HA -0.095 4.246 4.340 0.003 0.000 0.222 84 L C 2.193 178.998 176.870 -0.109 0.000 1.123 84 L CA 0.046 54.839 54.840 -0.079 0.000 0.856 84 L CB 0.120 42.076 42.059 -0.172 0.000 0.985 84 L HN 0.234 nan 8.230 nan 0.000 0.456 85 L N -1.219 119.942 121.223 -0.104 0.000 2.127 85 L HA -0.031 4.311 4.340 0.003 0.000 0.203 85 L C 2.075 178.742 176.870 -0.338 0.000 1.080 85 L CA 1.696 56.414 54.840 -0.204 0.000 0.768 85 L CB -0.252 41.681 42.059 -0.210 0.000 0.924 85 L HN 0.002 nan 8.230 nan 0.000 0.444 86 F N -0.426 119.373 119.950 -0.251 0.000 2.098 86 F HA -0.171 4.358 4.527 0.003 0.000 0.294 86 F C 2.779 178.189 175.800 -0.649 0.000 1.107 86 F CA 1.484 59.202 58.000 -0.471 0.000 1.234 86 F CB -0.735 37.996 39.000 -0.448 0.000 1.002 86 F HN 0.186 nan 8.300 nan 0.000 0.472 87 S N -0.176 115.423 115.700 -0.168 0.000 2.493 87 S HA -0.187 4.285 4.470 0.003 0.000 0.243 87 S C 1.723 176.273 174.600 -0.085 0.000 0.991 87 S CA 1.088 59.256 58.200 -0.053 0.000 0.957 87 S CB -0.646 62.593 63.200 0.065 0.000 0.756 87 S HN 0.335 nan 8.310 nan 0.000 0.521 88 L N 0.702 121.828 121.223 -0.162 0.000 2.298 88 L HA 0.486 4.828 4.340 0.003 0.000 0.209 88 L C 2.591 179.352 176.870 -0.181 0.000 1.084 88 L CA 1.027 55.789 54.840 -0.129 0.000 0.816 88 L CB -0.725 41.257 42.059 -0.128 0.000 0.967 88 L HN 0.301 nan 8.230 nan 0.000 0.460 89 A N -0.659 121.977 122.820 -0.308 0.000 1.933 89 A HA -0.185 4.136 4.320 0.003 0.000 0.218 89 A C 2.126 179.565 177.584 -0.241 0.000 1.175 89 A CA 1.597 53.449 52.037 -0.307 0.000 0.628 89 A CB -0.899 17.838 19.000 -0.438 0.000 0.814 89 A HN 0.416 nan 8.150 nan 0.000 0.444 90 F N -0.667 119.046 119.950 -0.396 0.000 2.000 90 F HA -0.162 4.367 4.527 0.003 0.000 0.295 90 F C 2.280 177.559 175.800 -0.868 0.000 1.159 90 F CA 1.005 58.462 58.000 -0.906 0.000 1.171 90 F CB -0.557 37.709 39.000 -1.223 0.000 0.971 90 F HN 0.138 nan 8.300 nan 0.000 0.479 91 L N 0.304 121.360 121.223 -0.278 0.000 2.085 91 L HA -0.330 4.012 4.340 0.003 0.000 0.218 91 L C 2.224 179.214 176.870 0.199 0.000 1.080 91 L CA 1.192 56.116 54.840 0.140 0.000 0.776 91 L CB -0.413 41.744 42.059 0.163 0.000 0.891 91 L HN 0.045 nan 8.230 nan 0.000 0.437 92 V N -0.662 119.287 119.914 0.059 0.000 2.307 92 V HA -0.272 3.850 4.120 0.003 0.000 0.245 92 V C 2.578 178.753 176.094 0.135 0.000 1.045 92 V CA 1.955 64.299 62.300 0.074 0.000 1.024 92 V CB -0.543 31.275 31.823 -0.008 0.000 0.651 92 V HN 0.720 nan 8.190 nan 0.000 0.449 93 S N -1.361 114.409 115.700 0.117 0.000 2.406 93 S HA -0.186 4.286 4.470 0.003 0.000 0.228 93 S C 1.744 176.672 174.600 0.547 0.000 1.020 93 S CA 1.005 59.364 58.200 0.265 0.000 0.965 93 S CB -0.543 62.809 63.200 0.254 0.000 0.798 93 S HN 0.619 nan 8.310 nan 0.000 0.488 94 W N 1.730 123.237 121.300 0.344 0.000 2.388 94 W HA 0.265 4.926 4.660 0.003 0.000 0.294 94 W C 2.178 179.002 176.519 0.508 0.000 1.212 94 W CA -0.236 57.310 57.345 0.336 0.000 1.271 94 W CB -1.129 28.462 29.460 0.217 0.000 1.126 94 W HN 0.326 nan 8.180 nan 0.000 0.535 95 L N -0.604 121.059 121.223 0.733 0.000 2.072 95 L HA -0.171 4.170 4.340 0.003 0.000 0.205 95 L C 2.436 179.564 176.870 0.430 0.000 1.079 95 L CA 0.729 55.903 54.840 0.557 0.000 0.752 95 L CB -0.971 41.276 42.059 0.313 0.000 0.906 95 L HN -0.081 nan 8.230 nan 0.000 0.436 96 L N -0.913 120.479 121.223 0.282 0.000 2.046 96 L HA -0.208 4.134 4.340 0.003 0.000 0.208 96 L C 2.250 179.179 176.870 0.098 0.000 1.077 96 L CA 1.809 56.708 54.840 0.097 0.000 0.747 96 L CB -0.283 41.717 42.059 -0.098 0.000 0.896 96 L HN 0.011 nan 8.230 nan 0.000 0.432 97 F N -0.851 119.236 119.950 0.229 0.000 2.206 97 F HA -0.021 4.507 4.527 0.003 0.000 0.298 97 F C 2.409 178.410 175.800 0.335 0.000 1.090 97 F CA 1.005 59.108 58.000 0.172 0.000 1.323 97 F CB -0.921 38.200 39.000 0.203 0.000 1.028 97 F HN 0.148 nan 8.300 nan 0.000 0.492 98 G N -0.038 109.154 108.800 0.652 0.000 2.450 98 G HA2 -0.261 3.700 3.960 0.003 0.000 0.220 98 G HA3 -0.261 3.700 3.960 0.003 0.000 0.220 98 G C 1.563 176.892 174.900 0.715 0.000 1.130 98 G CA 0.809 46.292 45.100 0.638 0.000 0.760 98 G HN 0.251 nan 8.290 nan 0.000 0.557 99 L N 0.530 122.141 121.223 0.645 0.000 2.044 99 L HA 0.125 4.467 4.340 0.003 0.000 0.205 99 L C 2.631 179.773 176.870 0.453 0.000 1.075 99 L CA 1.007 56.181 54.840 0.556 0.000 0.747 99 L CB -0.278 41.950 42.059 0.283 0.000 0.903 99 L HN 0.058 nan 8.230 nan 0.000 0.435 100 I N -0.792 119.932 120.570 0.257 0.000 2.163 100 I HA -0.330 3.842 4.170 0.003 0.000 0.243 100 I C 2.532 178.740 176.117 0.152 0.000 1.085 100 I CA 1.777 63.139 61.300 0.104 0.000 1.347 100 I CB -1.277 36.659 38.000 -0.107 0.000 1.044 100 I HN 0.220 nan 8.210 nan 0.000 0.408 101 F N -0.922 119.248 119.950 0.367 0.000 2.186 101 F HA -0.249 4.279 4.527 0.003 0.000 0.299 101 F C 2.517 178.479 175.800 0.270 0.000 1.090 101 F CA 1.031 59.206 58.000 0.291 0.000 1.307 101 F CB -0.518 38.689 39.000 0.345 0.000 1.019 101 F HN 0.116 nan 8.300 nan 0.000 0.489 102 W N 0.801 122.340 121.300 0.399 0.000 2.436 102 W HA -0.099 4.563 4.660 0.003 0.000 0.284 102 W C 1.771 178.425 176.519 0.224 0.000 1.225 102 W CA 1.233 58.773 57.345 0.325 0.000 1.271 102 W CB -0.200 29.531 29.460 0.452 0.000 1.114 102 W HN -0.087 nan 8.180 nan 0.000 0.559 103 L N 0.253 121.665 121.223 0.316 0.000 2.056 103 L HA -0.209 4.133 4.340 0.003 0.000 0.207 103 L C 2.333 179.168 176.870 -0.059 0.000 1.078 103 L CA 1.373 56.249 54.840 0.061 0.000 0.749 103 L CB -0.726 41.452 42.059 0.199 0.000 0.901 103 L HN 0.019 nan 8.230 nan 0.000 0.433 104 I N -0.173 120.428 120.570 0.051 0.000 2.252 104 I HA -0.246 3.925 4.170 0.003 0.000 0.245 104 I C 2.701 178.828 176.117 0.016 0.000 1.102 104 I CA 1.148 62.482 61.300 0.056 0.000 1.385 104 I CB -0.481 37.592 38.000 0.121 0.000 1.064 104 I HN 0.175 nan 8.210 nan 0.000 0.414 105 A N 0.564 123.363 122.820 -0.035 0.000 2.067 105 A HA -0.140 4.181 4.320 0.003 0.000 0.219 105 A C 2.195 179.677 177.584 -0.169 0.000 1.158 105 A CA 1.107 53.103 52.037 -0.068 0.000 0.661 105 A CB -0.469 18.486 19.000 -0.075 0.000 0.801 105 A HN 0.366 nan 8.150 nan 0.000 0.452 106 L N -0.611 120.381 121.223 -0.385 0.000 2.007 106 L HA -0.009 4.332 4.340 0.003 0.000 0.205 106 L C 2.027 178.780 176.870 -0.196 0.000 1.073 106 L CA 1.731 56.296 54.840 -0.459 0.000 0.744 106 L CB -0.499 41.074 42.059 -0.809 0.000 0.898 106 L HN 0.257 nan 8.230 nan 0.000 0.435 107 I N -0.584 119.912 120.570 -0.124 0.000 2.394 107 I HA -0.236 3.936 4.170 0.003 0.000 0.251 107 I C 2.521 178.653 176.117 0.025 0.000 1.136 107 I CA 1.252 62.530 61.300 -0.037 0.000 1.425 107 I CB -0.977 37.020 38.000 -0.006 0.000 1.079 107 I HN 0.424 nan 8.210 nan 0.000 0.425 108 H N 0.713 119.775 119.070 -0.014 0.000 2.555 108 H HA 0.047 4.604 4.556 0.003 0.000 0.269 108 H C 1.478 176.871 175.328 0.108 0.000 0.988 108 H CA 0.912 56.995 56.048 0.058 0.000 1.178 108 H CB 0.157 29.963 29.762 0.072 0.000 1.373 108 H HN 0.388 nan 8.280 nan 0.000 0.588 109 G N 1.547 110.378 108.800 0.052 0.000 2.136 109 G HA2 -0.255 3.707 3.960 0.003 0.000 0.242 109 G HA3 -0.255 3.707 3.960 0.003 0.000 0.242 109 G C 0.595 175.540 174.900 0.076 0.000 0.989 109 G CA 0.572 45.650 45.100 -0.036 0.000 0.682 109 G HN 0.446 nan 8.290 nan 0.000 0.522 110 D N 0.377 120.931 120.400 0.257 0.000 2.123 110 D HA -0.018 4.624 4.640 0.003 0.000 0.200 110 D C 2.772 179.153 176.300 0.134 0.000 0.976 110 D CA 0.879 55.065 54.000 0.311 0.000 0.831 110 D CB -0.284 40.639 40.800 0.205 0.000 0.974 110 D HN 0.505 nan 8.370 nan 0.000 0.469 111 L N 0.413 121.663 121.223 0.045 0.000 2.369 111 L HA -0.212 4.130 4.340 0.003 0.000 0.220 111 L C 1.521 178.418 176.870 0.045 0.000 1.119 111 L CA 1.194 56.057 54.840 0.037 0.000 0.780 111 L CB -0.385 41.679 42.059 0.008 0.000 0.906 111 L HN -0.048 nan 8.230 nan 0.000 0.442 112 E N -1.274 118.941 120.200 0.026 0.000 2.489 112 E HA 0.045 4.397 4.350 0.003 0.000 0.204 112 E C 0.229 176.841 176.600 0.019 0.000 1.006 112 E CA 0.039 56.441 56.400 0.005 0.000 0.936 112 E CB 0.387 30.059 29.700 -0.047 0.000 1.002 112 E HN 0.157 nan 8.360 nan 0.000 0.488 113 N N -0.406 118.345 118.700 0.085 0.000 2.666 113 N HA 0.166 4.908 4.740 0.003 0.000 0.253 113 N C -2.451 173.192 175.510 0.222 0.000 1.621 113 N CA -1.366 51.780 53.050 0.160 0.000 0.785 113 N CB 0.661 39.260 38.487 0.187 0.000 1.332 113 N HN -0.174 nan 8.380 nan 0.000 0.514 114 P HA -0.006 nan 4.420 nan 0.000 0.216 114 P C 1.262 178.546 177.300 -0.027 0.000 1.150 114 P CA 1.157 64.278 63.100 0.035 0.000 0.837 114 P CB 0.269 31.978 31.700 0.014 0.000 0.786 115 G N -1.666 107.135 108.800 0.000 0.000 2.411 115 G HA2 0.372 4.334 3.960 0.003 0.000 0.213 115 G HA3 0.372 4.334 3.960 0.003 0.000 0.213 115 G C 0.637 175.520 174.900 -0.029 0.000 1.166 115 G CA 0.618 45.698 45.100 -0.034 0.000 0.802 115 G HN 0.628 nan 8.290 nan 0.000 0.533 116 G N -0.931 107.893 108.800 0.041 0.000 2.497 116 G HA2 0.214 4.176 3.960 0.003 0.000 0.686 116 G HA3 0.214 4.176 3.960 0.003 0.000 0.686 116 G C -1.613 173.333 174.900 0.077 0.000 1.288 116 G CA -0.140 44.984 45.100 0.040 0.000 0.899 116 G HN 0.326 nan 8.290 nan 0.000 0.608 117 D N -1.427 119.030 120.400 0.095 0.000 2.801 117 D HA 0.536 5.178 4.640 0.003 0.000 0.277 117 D C 0.585 176.914 176.300 0.049 0.000 1.125 117 D CA -0.485 53.565 54.000 0.083 0.000 1.102 117 D CB 0.903 41.776 40.800 0.121 0.000 1.400 117 D HN 0.254 nan 8.370 nan 0.000 0.601 118 D N -0.830 119.597 120.400 0.045 0.000 2.349 118 D HA -0.002 4.640 4.640 0.003 0.000 0.215 118 D C 1.210 177.533 176.300 0.039 0.000 1.016 118 D CA 0.749 54.766 54.000 0.028 0.000 0.870 118 D CB 0.462 41.275 40.800 0.022 0.000 0.917 118 D HN 0.393 nan 8.370 nan 0.000 0.524 119 T N -2.517 112.080 114.554 0.072 0.000 2.978 119 T HA 0.114 4.466 4.350 0.003 0.000 0.248 119 T C 0.251 175.057 174.700 0.176 0.000 1.018 119 T CA -0.381 61.776 62.100 0.095 0.000 1.026 119 T CB 0.214 69.131 68.868 0.082 0.000 1.032 119 T HN -0.050 nan 8.240 nan 0.000 0.485 120 F N 1.990 121.941 119.950 0.001 0.000 2.499 120 F HA 0.703 5.232 4.527 0.003 0.000 0.333 120 F C -0.844 174.970 175.800 0.023 0.000 1.138 120 F CA -1.809 56.198 58.000 0.011 0.000 0.945 120 F CB 1.891 40.890 39.000 -0.001 0.000 1.181 120 F HN -0.116 nan 8.300 nan 0.000 0.435 121 K N 8.345 128.360 120.400 -0.641 0.000 2.425 121 K HA 0.556 4.878 4.320 0.003 0.000 0.259 121 K C -2.793 173.367 176.600 -0.733 0.000 0.978 121 K CA -2.081 53.868 56.287 -0.563 0.000 0.883 121 K CB 1.471 33.814 32.500 -0.262 0.000 1.110 121 K HN 0.278 nan 8.250 nan 0.000 0.436 122 P HA -0.018 nan 4.420 nan 0.000 0.271 122 P C 0.167 177.202 177.300 -0.440 0.000 1.238 122 P CA -0.482 62.331 63.100 -0.478 0.000 0.794 122 P CB 0.593 32.122 31.700 -0.285 0.000 0.959 123 c N -0.516 117.810 118.600 -0.456 0.000 2.486 123 c HA 0.071 4.643 4.570 0.003 0.000 0.279 123 c C 0.924 174.818 174.090 -0.327 0.000 1.302 123 c CA 0.461 56.556 56.329 -0.390 0.000 1.720 123 c CB -0.347 41.972 42.510 -0.318 0.000 2.030 123 c HN 0.287 nan 8.230 nan 0.000 0.490 124 V N 1.664 121.351 119.914 -0.379 0.000 2.524 124 V HA 0.311 4.433 4.120 0.003 0.000 0.297 124 V C -0.396 175.437 176.094 -0.436 0.000 1.035 124 V CA -0.263 61.713 62.300 -0.540 0.000 0.867 124 V CB 1.411 32.663 31.823 -0.952 0.000 1.004 124 V HN 0.295 nan 8.190 nan 0.000 0.426 125 L N 5.561 126.558 121.223 -0.376 0.000 2.485 125 L HA 0.174 4.516 4.340 0.003 0.000 0.275 125 L C 1.003 177.648 176.870 -0.375 0.000 1.207 125 L CA 0.354 54.999 54.840 -0.325 0.000 0.855 125 L CB 0.181 42.065 42.059 -0.291 0.000 1.114 125 L HN 0.741 nan 8.230 nan 0.000 0.485 126 Q N -0.016 119.586 119.800 -0.329 0.000 2.465 126 Q HA -0.157 4.185 4.340 0.003 0.000 0.248 126 Q C -0.496 175.399 176.000 -0.175 0.000 0.819 126 Q CA 0.519 56.118 55.803 -0.340 0.000 1.219 126 Q CB -2.048 26.228 28.738 -0.769 0.000 1.472 126 Q HN 0.473 nan 8.270 nan 0.000 0.630 127 V N 3.466 123.296 119.914 -0.139 0.000 2.267 127 V HA 0.078 4.200 4.120 0.003 0.000 0.254 127 V C 1.352 177.473 176.094 0.045 0.000 1.144 127 V CA 0.473 62.754 62.300 -0.033 0.000 0.992 127 V CB 0.543 32.328 31.823 -0.064 0.000 1.199 127 V HN 0.372 nan 8.190 nan 0.000 0.493 128 N N 3.299 122.053 118.700 0.089 0.000 2.280 128 N HA 0.223 4.965 4.740 0.003 0.000 0.192 128 N C 0.432 176.062 175.510 0.200 0.000 1.109 128 N CA 0.720 53.842 53.050 0.119 0.000 0.855 128 N CB 1.424 39.973 38.487 0.103 0.000 0.974 128 N HN 0.548 nan 8.380 nan 0.000 0.482 129 G N -0.595 108.379 108.800 0.289 0.000 2.578 129 G HA2 0.280 4.242 3.960 0.003 0.000 0.302 129 G HA3 0.280 4.242 3.960 0.003 0.000 0.302 129 G C -1.009 174.256 174.900 0.607 0.000 1.243 129 G CA -0.431 44.929 45.100 0.435 0.000 0.843 129 G HN 0.008 nan 8.290 nan 0.000 0.486 130 F N -0.028 120.080 119.950 0.264 0.000 2.446 130 F HA 0.260 4.788 4.527 0.003 0.000 0.292 130 F C 2.368 178.284 175.800 0.194 0.000 1.096 130 F CA 1.173 59.234 58.000 0.101 0.000 1.438 130 F CB 0.159 38.973 39.000 -0.311 0.000 1.107 130 F HN 0.082 nan 8.300 nan 0.000 0.546 131 V N 0.471 120.427 119.914 0.070 0.000 2.515 131 V HA -0.207 3.915 4.120 0.003 0.000 0.250 131 V C 2.668 178.809 176.094 0.078 0.000 1.058 131 V CA 1.652 63.975 62.300 0.040 0.000 1.064 131 V CB -1.318 30.567 31.823 0.105 0.000 0.675 131 V HN 0.412 nan 8.190 nan 0.000 0.461 132 A N -0.046 122.849 122.820 0.125 0.000 1.929 132 A HA 0.005 4.327 4.320 0.003 0.000 0.216 132 A C 2.402 180.072 177.584 0.143 0.000 1.176 132 A CA 1.720 53.835 52.037 0.131 0.000 0.628 132 A CB -0.620 18.466 19.000 0.144 0.000 0.816 132 A HN 0.525 nan 8.150 nan 0.000 0.444 133 A N -1.089 121.849 122.820 0.197 0.000 1.930 133 A HA 0.009 4.331 4.320 0.003 0.000 0.217 133 A C 1.998 179.709 177.584 0.212 0.000 1.175 133 A CA 1.550 53.759 52.037 0.287 0.000 0.627 133 A CB -0.682 18.628 19.000 0.515 0.000 0.815 133 A HN 0.594 nan 8.150 nan 0.000 0.443 134 F N 0.758 120.558 119.950 -0.251 0.000 2.075 134 F HA -0.139 4.390 4.527 0.003 0.000 0.297 134 F C 1.922 177.640 175.800 -0.138 0.000 1.113 134 F CA 1.519 59.333 58.000 -0.310 0.000 1.218 134 F CB -0.645 38.011 39.000 -0.573 0.000 0.984 134 F HN 0.143 nan 8.300 nan 0.000 0.472 135 L N -1.118 119.975 121.223 -0.217 0.000 2.012 135 L HA -0.251 4.090 4.340 0.003 0.000 0.210 135 L C 2.512 179.239 176.870 -0.239 0.000 1.073 135 L CA 1.714 56.381 54.840 -0.289 0.000 0.748 135 L CB -1.013 40.999 42.059 -0.080 0.000 0.891 135 L HN 0.210 nan 8.230 nan 0.000 0.431 136 F N 0.227 120.065 119.950 -0.187 0.000 2.120 136 F HA -0.303 4.226 4.527 0.003 0.000 0.300 136 F C 2.820 178.466 175.800 -0.257 0.000 1.095 136 F CA 1.791 59.658 58.000 -0.221 0.000 1.249 136 F CB -0.478 38.374 39.000 -0.247 0.000 0.995 136 F HN 0.007 nan 8.300 nan 0.000 0.480 137 S N 0.526 116.078 115.700 -0.247 0.000 2.353 137 S HA -0.217 4.254 4.470 0.003 0.000 0.222 137 S C 2.200 176.519 174.600 -0.468 0.000 1.035 137 S CA 1.884 59.977 58.200 -0.179 0.000 1.025 137 S CB -0.666 62.676 63.200 0.235 0.000 0.902 137 S HN 0.464 nan 8.310 nan 0.000 0.440 138 I N 1.263 121.402 120.570 -0.718 0.000 2.127 138 I HA -0.217 3.955 4.170 0.003 0.000 0.241 138 I C 2.556 178.164 176.117 -0.848 0.000 1.075 138 I CA 1.832 62.432 61.300 -1.168 0.000 1.334 138 I CB -0.518 36.683 38.000 -1.331 0.000 1.040 138 I HN 0.426 nan 8.210 nan 0.000 0.405 139 E N -0.006 119.786 120.200 -0.680 0.000 2.209 139 E HA -0.195 4.157 4.350 0.003 0.000 0.196 139 E C 2.032 178.300 176.600 -0.554 0.000 0.993 139 E CA 1.728 57.780 56.400 -0.579 0.000 0.819 139 E CB -0.091 29.332 29.700 -0.461 0.000 0.745 139 E HN 0.518 nan 8.360 nan 0.000 0.477 140 T N 0.301 114.466 114.554 -0.649 0.000 2.851 140 T HA -0.123 4.229 4.350 0.003 0.000 0.262 140 T C 1.852 176.343 174.700 -0.349 0.000 1.043 140 T CA 0.843 62.618 62.100 -0.542 0.000 1.140 140 T CB -0.036 68.427 68.868 -0.676 0.000 0.872 140 T HN 0.119 nan 8.240 nan 0.000 0.446 141 Q N 0.574 120.192 119.800 -0.304 0.000 2.062 141 Q HA -0.091 4.251 4.340 0.003 0.000 0.196 141 Q C 2.611 178.543 176.000 -0.113 0.000 0.967 141 Q CA 1.639 57.365 55.803 -0.128 0.000 0.832 141 Q CB -0.108 28.696 28.738 0.110 0.000 0.899 141 Q HN 0.664 nan 8.270 nan 0.000 0.442 142 T N -2.270 112.165 114.554 -0.198 0.000 2.929 142 T HA -0.141 4.211 4.350 0.003 0.000 0.271 142 T C 1.152 175.728 174.700 -0.208 0.000 1.085 142 T CA 1.334 63.312 62.100 -0.204 0.000 1.125 142 T CB -0.716 67.955 68.868 -0.329 0.000 0.874 142 T HN 0.590 nan 8.240 nan 0.000 0.494 143 T N -1.120 113.288 114.554 -0.244 0.000 4.886 143 T HA -0.210 4.142 4.350 0.003 0.000 0.295 143 T C 0.823 175.369 174.700 -0.257 0.000 1.495 143 T CA 0.885 62.852 62.100 -0.222 0.000 2.670 143 T CB -2.886 65.892 68.868 -0.150 0.000 1.686 143 T HN 0.614 nan 8.240 nan 0.000 0.981 144 I N 1.319 121.676 120.570 -0.354 0.000 2.162 144 I HA 0.251 4.423 4.170 0.003 0.000 0.238 144 I C 2.317 178.178 176.117 -0.426 0.000 1.076 144 I CA 0.857 61.889 61.300 -0.447 0.000 1.353 144 I CB -1.010 36.569 38.000 -0.702 0.000 1.063 144 I HN 0.839 nan 8.210 nan 0.000 0.408 145 G N 0.790 109.332 108.800 -0.430 0.000 2.363 145 G HA2 -0.286 3.675 3.960 0.003 0.000 0.286 145 G HA3 -0.286 3.675 3.960 0.003 0.000 0.286 145 G C 0.278 175.077 174.900 -0.168 0.000 0.975 145 G CA 0.300 45.235 45.100 -0.274 0.000 1.309 145 G HN 0.433 nan 8.290 nan 0.000 0.491 146 Y N -0.242 120.012 120.300 -0.076 0.000 2.181 146 Y HA -0.008 4.544 4.550 0.003 0.000 0.284 146 Y C 2.766 178.670 175.900 0.008 0.000 1.179 146 Y CA 1.648 59.728 58.100 -0.034 0.000 1.179 146 Y CB 0.082 38.530 38.460 -0.021 0.000 0.973 146 Y HN 1.220 nan 8.280 nan 0.000 0.519 147 G N -2.033 106.875 108.800 0.179 0.000 2.259 147 G HA2 -0.328 3.634 3.960 0.003 0.000 0.217 147 G HA3 -0.328 3.634 3.960 0.003 0.000 0.217 147 G C 0.854 175.856 174.900 0.170 0.000 1.001 147 G CA 0.190 45.369 45.100 0.131 0.000 0.627 147 G HN 0.343 nan 8.290 nan 0.000 0.501 148 F N 1.915 121.900 119.950 0.059 0.000 2.102 148 F HA 0.310 4.839 4.527 0.003 0.000 0.298 148 F C 1.496 177.308 175.800 0.020 0.000 1.105 148 F CA 1.322 59.337 58.000 0.024 0.000 1.239 148 F CB -0.046 38.957 39.000 0.005 0.000 0.991 148 F HN 0.089 nan 8.300 nan 0.000 0.474 149 R N -0.192 120.306 120.500 -0.004 0.000 2.202 149 R HA 0.327 4.668 4.340 0.003 0.000 0.334 149 R C -1.155 175.152 176.300 0.011 0.000 1.036 149 R CA 0.099 56.149 56.100 -0.083 0.000 0.878 149 R CB 0.856 31.246 30.300 0.150 0.000 1.067 149 R HN 0.196 nan 8.270 nan 0.000 0.457 150 C N 3.841 123.036 119.300 -0.175 0.000 2.686 150 C HA 0.530 4.992 4.460 0.003 0.000 0.318 150 C C -0.443 174.401 174.990 -0.243 0.000 1.160 150 C CA -0.734 58.229 59.018 -0.092 0.000 1.396 150 C CB 1.106 28.805 27.740 -0.069 0.000 1.924 150 C HN 0.651 nan 8.230 nan 0.000 0.471 151 V N 5.134 124.954 119.914 -0.157 0.000 2.740 151 V HA 0.425 4.547 4.120 0.003 0.000 0.303 151 V C 1.019 177.022 176.094 -0.153 0.000 1.054 151 V CA 0.397 62.573 62.300 -0.207 0.000 1.106 151 V CB 1.018 32.808 31.823 -0.056 0.000 0.957 151 V HN 1.023 nan 8.190 nan 0.000 0.486 152 T N 0.579 115.028 114.554 -0.174 0.000 2.949 152 T HA 0.523 4.875 4.350 0.003 0.000 0.287 152 T C 0.151 174.788 174.700 -0.105 0.000 1.034 152 T CA -0.751 61.265 62.100 -0.141 0.000 1.018 152 T CB 1.791 70.550 68.868 -0.182 0.000 1.135 152 T HN 0.658 nan 8.240 nan 0.000 0.532 153 E N -0.156 119.996 120.200 -0.082 0.000 2.320 153 E HA 0.209 4.561 4.350 0.003 0.000 0.189 153 E C 0.978 177.544 176.600 -0.058 0.000 1.100 153 E CA -0.117 56.252 56.400 -0.053 0.000 1.009 153 E CB 0.156 29.836 29.700 -0.034 0.000 1.145 153 E HN 0.759 nan 8.360 nan 0.000 0.454 154 E N 0.300 120.442 120.200 -0.097 0.000 2.024 154 E HA -0.003 4.349 4.350 0.003 0.000 0.190 154 E C -0.211 176.345 176.600 -0.074 0.000 0.974 154 E CA 0.687 57.027 56.400 -0.100 0.000 0.810 154 E CB 0.166 29.758 29.700 -0.181 0.000 0.775 154 E HN 0.333 nan 8.360 nan 0.000 0.453 155 c N 2.733 121.264 118.600 -0.115 0.000 2.281 155 c HA 0.351 4.923 4.570 0.003 0.000 0.336 155 c C -1.575 172.523 174.090 0.013 0.000 1.217 155 c CA -1.351 54.944 56.329 -0.056 0.000 1.730 155 c CB 0.611 43.052 42.510 -0.116 0.000 2.338 155 c HN 0.408 nan 8.230 nan 0.000 0.521 156 P HA -0.146 nan 4.420 nan 0.000 0.219 156 P C 1.726 179.096 177.300 0.116 0.000 1.146 156 P CA 0.743 63.879 63.100 0.060 0.000 0.808 156 P CB 0.121 31.839 31.700 0.030 0.000 0.779 157 L N -0.044 121.242 121.223 0.106 0.000 1.994 157 L HA -0.103 4.239 4.340 0.003 0.000 0.208 157 L C 2.263 179.275 176.870 0.236 0.000 1.071 157 L CA 2.163 57.103 54.840 0.166 0.000 0.745 157 L CB -1.607 40.521 42.059 0.115 0.000 0.892 157 L HN -0.107 nan 8.230 nan 0.000 0.431 158 A N -1.177 121.757 122.820 0.190 0.000 1.908 158 A HA -0.165 4.157 4.320 0.003 0.000 0.218 158 A C 2.257 180.023 177.584 0.305 0.000 1.181 158 A CA 2.088 54.301 52.037 0.294 0.000 0.627 158 A CB -1.139 17.965 19.000 0.173 0.000 0.818 158 A HN 0.336 nan 8.150 nan 0.000 0.445 159 V N -1.225 118.808 119.914 0.198 0.000 2.261 159 V HA -0.258 3.863 4.120 0.003 0.000 0.246 159 V C 2.310 178.535 176.094 0.218 0.000 1.047 159 V CA 2.188 64.592 62.300 0.173 0.000 1.015 159 V CB -1.039 30.859 31.823 0.126 0.000 0.642 159 V HN 0.662 nan 8.190 nan 0.000 0.446 160 F N -0.181 119.827 119.950 0.097 0.000 2.269 160 F HA -0.187 4.342 4.527 0.003 0.000 0.301 160 F C 2.159 178.030 175.800 0.119 0.000 1.082 160 F CA 1.781 59.834 58.000 0.089 0.000 1.360 160 F CB -0.178 38.862 39.000 0.068 0.000 1.041 160 F HN 0.111 nan 8.300 nan 0.000 0.512 161 M N -0.341 119.321 119.600 0.104 0.000 2.254 161 M HA -0.042 4.439 4.480 0.003 0.000 0.265 161 M C 1.873 178.231 176.300 0.096 0.000 1.066 161 M CA 1.214 56.527 55.300 0.022 0.000 1.123 161 M CB -0.540 32.064 32.600 0.006 0.000 1.388 161 M HN 0.017 nan 8.290 nan 0.000 0.425 162 V N -1.307 118.757 119.914 0.251 0.000 2.548 162 V HA -0.155 3.966 4.120 0.003 0.000 0.249 162 V C 2.190 178.271 176.094 -0.022 0.000 1.055 162 V CA 1.149 63.559 62.300 0.183 0.000 1.065 162 V CB -0.488 31.449 31.823 0.190 0.000 0.681 162 V HN 0.261 nan 8.190 nan 0.000 0.462 163 V N -0.551 119.332 119.914 -0.053 0.000 2.427 163 V HA -0.172 3.950 4.120 0.003 0.000 0.248 163 V C 2.378 178.368 176.094 -0.172 0.000 1.051 163 V CA 1.632 63.876 62.300 -0.094 0.000 1.048 163 V CB -0.174 31.616 31.823 -0.055 0.000 0.666 163 V HN 0.399 nan 8.190 nan 0.000 0.456 164 V N -0.300 119.437 119.914 -0.296 0.000 2.453 164 V HA -0.272 3.849 4.120 0.003 0.000 0.247 164 V C 2.385 178.382 176.094 -0.161 0.000 1.048 164 V CA 2.201 64.353 62.300 -0.246 0.000 1.049 164 V CB -0.473 31.155 31.823 -0.326 0.000 0.672 164 V HN 0.611 nan 8.190 nan 0.000 0.457 165 Q N -0.660 118.922 119.800 -0.363 0.000 2.297 165 Q HA -0.139 4.203 4.340 0.003 0.000 0.204 165 Q C 2.193 177.996 176.000 -0.330 0.000 0.962 165 Q CA 1.523 56.891 55.803 -0.724 0.000 0.879 165 Q CB 0.038 28.058 28.738 -1.198 0.000 0.947 165 Q HN 0.598 nan 8.270 nan 0.000 0.462 166 S N -0.038 115.539 115.700 -0.204 0.000 2.395 166 S HA 0.026 4.497 4.470 0.003 0.000 0.225 166 S C 1.700 176.258 174.600 -0.071 0.000 1.027 166 S CA 0.579 58.705 58.200 -0.125 0.000 0.965 166 S CB 0.039 63.181 63.200 -0.097 0.000 0.812 166 S HN 0.376 nan 8.310 nan 0.000 0.482 167 I N 0.659 121.193 120.570 -0.060 0.000 2.277 167 I HA -0.081 4.090 4.170 0.003 0.000 0.243 167 I C 2.155 178.274 176.117 0.003 0.000 1.094 167 I CA 0.668 61.957 61.300 -0.018 0.000 1.393 167 I CB -0.352 37.640 38.000 -0.012 0.000 1.078 167 I HN 0.105 nan 8.210 nan 0.000 0.417 168 V N 1.245 121.165 119.914 0.010 0.000 2.324 168 V HA -0.275 3.847 4.120 0.003 0.000 0.250 168 V C 2.559 178.684 176.094 0.052 0.000 1.060 168 V CA 2.372 64.704 62.300 0.054 0.000 1.042 168 V CB -1.318 30.606 31.823 0.168 0.000 0.650 168 V HN 0.597 nan 8.190 nan 0.000 0.450 169 G N -2.017 106.801 108.800 0.030 0.000 2.418 169 G HA2 -0.315 3.647 3.960 0.003 0.000 0.217 169 G HA3 -0.315 3.647 3.960 0.003 0.000 0.217 169 G C 1.849 176.792 174.900 0.072 0.000 1.158 169 G CA 1.111 46.247 45.100 0.059 0.000 0.771 169 G HN 0.541 nan 8.290 nan 0.000 0.545 170 C N 0.032 119.357 119.300 0.042 0.000 2.450 170 C HA 0.197 4.659 4.460 0.003 0.000 0.279 170 C C 2.854 177.901 174.990 0.096 0.000 1.335 170 C CA 0.399 59.452 59.018 0.057 0.000 1.749 170 C CB -0.955 26.805 27.740 0.033 0.000 1.963 170 C HN 0.460 nan 8.230 nan 0.000 0.501 171 I N 0.406 121.025 120.570 0.081 0.000 2.193 171 I HA -0.140 4.032 4.170 0.003 0.000 0.240 171 I C 2.313 178.485 176.117 0.092 0.000 1.084 171 I CA 1.587 62.944 61.300 0.095 0.000 1.365 171 I CB -0.435 37.564 38.000 -0.001 0.000 1.064 171 I HN 0.241 nan 8.210 nan 0.000 0.410 172 I N 1.521 122.120 120.570 0.047 0.000 2.236 172 I HA -0.326 3.846 4.170 0.003 0.000 0.249 172 I C 1.725 177.990 176.117 0.246 0.000 1.102 172 I CA 1.777 63.128 61.300 0.085 0.000 1.365 172 I CB -0.475 37.605 38.000 0.132 0.000 1.051 172 I HN 0.477 nan 8.210 nan 0.000 0.420 173 D N -1.273 119.279 120.400 0.254 0.000 2.369 173 D HA 0.009 4.651 4.640 0.003 0.000 0.211 173 D C 1.606 178.014 176.300 0.181 0.000 1.077 173 D CA 0.228 54.374 54.000 0.243 0.000 0.842 173 D CB 0.164 41.116 40.800 0.254 0.000 0.947 173 D HN 0.050 nan 8.370 nan 0.000 0.509 174 S N -0.497 115.347 115.700 0.241 0.000 2.470 174 S HA 0.112 4.584 4.470 0.003 0.000 0.225 174 S C 1.002 175.736 174.600 0.223 0.000 1.006 174 S CA -0.015 58.303 58.200 0.197 0.000 0.934 174 S CB -0.191 63.138 63.200 0.215 0.000 0.778 174 S HN 0.153 nan 8.310 nan 0.000 0.517 175 F N 1.156 121.152 119.950 0.077 0.000 2.335 175 F HA 0.282 4.810 4.527 0.003 0.000 0.296 175 F C 2.049 177.909 175.800 0.100 0.000 1.091 175 F CA 0.295 58.365 58.000 0.116 0.000 1.399 175 F CB -0.427 38.677 39.000 0.173 0.000 1.067 175 F HN 0.162 nan 8.300 nan 0.000 0.520 176 M N -0.305 119.382 119.600 0.145 0.000 2.213 176 M HA -0.179 4.303 4.480 0.003 0.000 0.263 176 M C 1.701 177.804 176.300 -0.328 0.000 1.062 176 M CA 1.775 56.755 55.300 -0.533 0.000 1.105 176 M CB -0.266 31.966 32.600 -0.614 0.000 1.385 176 M HN 0.115 nan 8.290 nan 0.000 0.417 177 I N -0.979 119.517 120.570 -0.124 0.000 3.059 177 I HA -0.041 4.131 4.170 0.003 0.000 0.270 177 I C 2.245 178.310 176.117 -0.087 0.000 1.238 177 I CA 0.750 61.990 61.300 -0.101 0.000 1.478 177 I CB -0.550 37.417 38.000 -0.055 0.000 1.097 177 I HN 0.395 nan 8.210 nan 0.000 0.455 178 G N 0.458 109.210 108.800 -0.079 0.000 2.453 178 G HA2 -0.006 3.956 3.960 0.003 0.000 0.215 178 G HA3 -0.006 3.956 3.960 0.003 0.000 0.215 178 G C 1.792 176.662 174.900 -0.050 0.000 1.147 178 G CA 0.728 45.767 45.100 -0.102 0.000 0.802 178 G HN 0.421 nan 8.290 nan 0.000 0.535 179 A N 0.897 123.724 122.820 0.012 0.000 1.878 179 A HA 0.266 4.587 4.320 0.003 0.000 0.213 179 A C 2.081 179.665 177.584 -0.001 0.000 1.192 179 A CA 0.487 52.569 52.037 0.075 0.000 0.619 179 A CB -0.237 18.942 19.000 0.299 0.000 0.837 179 A HN 0.285 nan 8.150 nan 0.000 0.446 180 I N -0.649 119.869 120.570 -0.086 0.000 3.369 180 I HA -0.123 4.049 4.170 0.003 0.000 0.288 180 I C 2.050 178.122 176.117 -0.075 0.000 1.321 180 I CA 0.610 61.848 61.300 -0.103 0.000 1.358 180 I CB -0.101 37.802 38.000 -0.161 0.000 1.038 180 I HN 0.332 nan 8.210 nan 0.000 0.516 181 M N 0.030 119.596 119.600 -0.057 0.000 2.691 181 M HA 0.210 4.691 4.480 0.003 0.000 0.261 181 M C 2.131 178.411 176.300 -0.033 0.000 1.227 181 M CA 1.164 56.435 55.300 -0.049 0.000 1.197 181 M CB -0.203 32.364 32.600 -0.055 0.000 1.294 181 M HN 0.157 nan 8.290 nan 0.000 0.508 182 A N 0.084 122.891 122.820 -0.022 0.000 1.825 182 A HA -0.149 4.173 4.320 0.003 0.000 0.214 182 A C 2.031 179.613 177.584 -0.003 0.000 1.206 182 A CA 1.695 53.726 52.037 -0.009 0.000 0.609 182 A CB -0.946 18.056 19.000 0.004 0.000 0.851 182 A HN 0.407 nan 8.150 nan 0.000 0.445 183 K N -0.503 119.899 120.400 0.004 0.000 2.589 183 K HA -0.081 4.240 4.320 0.003 0.000 0.195 183 K C 1.378 177.962 176.600 -0.026 0.000 1.040 183 K CA 1.320 57.608 56.287 0.002 0.000 0.950 183 K CB -0.261 32.243 32.500 0.008 0.000 0.781 183 K HN 0.666 nan 8.250 nan 0.000 0.486 184 M N -1.305 118.277 119.600 -0.031 0.000 2.879 184 M HA 0.144 4.625 4.480 0.003 0.000 0.241 184 M C 0.719 177.003 176.300 -0.027 0.000 1.523 184 M CA 0.400 55.674 55.300 -0.043 0.000 1.195 184 M CB 0.571 33.138 32.600 -0.055 0.000 1.277 184 M HN 0.008 nan 8.290 nan 0.000 0.557 185 A N 1.436 124.243 122.820 -0.022 0.000 3.105 185 A HA 0.376 4.698 4.320 0.003 0.000 0.272 185 A C 0.334 177.914 177.584 -0.007 0.000 1.466 185 A CA -0.132 51.895 52.037 -0.016 0.000 1.101 185 A CB -0.527 18.461 19.000 -0.020 0.000 1.065 185 A HN 0.559 nan 8.150 nan 0.000 0.643 186 R N 0.484 120.984 120.500 0.001 0.000 2.595 186 R HA 0.100 4.442 4.340 0.003 0.000 0.192 186 R C -2.979 173.334 176.300 0.023 0.000 1.319 186 R CA -0.482 55.624 56.100 0.010 0.000 0.796 186 R CB 0.458 30.763 30.300 0.008 0.000 1.438 186 R HN 0.430 nan 8.270 nan 0.000 0.379 187 P HA 0.416 nan 4.420 nan 0.000 0.341 187 P C -0.421 176.906 177.300 0.045 0.000 1.332 187 P CA -0.131 62.999 63.100 0.050 0.000 0.769 187 P CB 0.855 32.587 31.700 0.054 0.000 1.726 188 K N -2.517 117.914 120.400 0.050 0.000 2.552 188 K HA 0.121 4.443 4.320 0.003 0.000 0.196 188 K C 0.744 177.362 176.600 0.030 0.000 1.785 188 K CA 0.134 56.443 56.287 0.036 0.000 1.076 188 K CB 0.033 32.555 32.500 0.036 0.000 1.559 188 K HN 0.122 nan 8.250 nan 0.000 0.591 189 K N 1.910 122.332 120.400 0.037 0.000 2.911 189 K HA 0.171 4.493 4.320 0.003 0.000 0.239 189 K C -0.183 176.430 176.600 0.022 0.000 1.090 189 K CA -0.075 56.228 56.287 0.027 0.000 1.225 189 K CB 0.047 32.566 32.500 0.031 0.000 1.087 189 K HN -0.107 nan 8.250 nan 0.000 0.464 190 R N 1.189 121.700 120.500 0.019 0.000 2.488 190 R HA -0.027 4.315 4.340 0.003 0.000 0.317 190 R C -0.018 176.285 176.300 0.006 0.000 0.941 190 R CA 0.035 56.141 56.100 0.011 0.000 1.076 190 R CB -0.550 29.755 30.300 0.008 0.000 0.917 190 R HN 0.267 nan 8.270 nan 0.000 0.407 191 A N 4.793 127.613 122.820 -0.000 0.000 2.548 191 A HA -0.042 4.280 4.320 0.003 0.000 0.247 191 A C 0.600 178.178 177.584 -0.009 0.000 1.067 191 A CA -0.080 51.954 52.037 -0.005 0.000 0.757 191 A CB 0.141 19.132 19.000 -0.015 0.000 0.996 191 A HN 0.553 nan 8.150 nan 0.000 0.504 192 Q N 1.485 121.285 119.800 0.001 0.000 2.264 192 Q HA -0.038 4.304 4.340 0.003 0.000 0.296 192 Q C 1.242 177.232 176.000 -0.016 0.000 1.103 192 Q CA 1.113 56.920 55.803 0.007 0.000 0.967 192 Q CB 0.687 29.443 28.738 0.030 0.000 1.090 192 Q HN 0.893 nan 8.270 nan 0.000 0.379 193 T N 2.617 117.155 114.554 -0.026 0.000 3.037 193 T HA 0.211 4.563 4.350 0.003 0.000 0.251 193 T C 0.622 175.288 174.700 -0.057 0.000 1.079 193 T CA 0.044 62.109 62.100 -0.057 0.000 1.067 193 T CB 0.299 69.127 68.868 -0.066 0.000 0.948 193 T HN 0.393 nan 8.240 nan 0.000 0.496 194 L N 1.981 123.183 121.223 -0.035 0.000 2.325 194 L HA 0.628 4.970 4.340 0.003 0.000 0.279 194 L C -0.573 176.268 176.870 -0.050 0.000 1.054 194 L CA -0.940 53.864 54.840 -0.060 0.000 0.804 194 L CB 1.920 43.937 42.059 -0.070 0.000 1.200 194 L HN 0.150 nan 8.230 nan 0.000 0.436 195 L N 2.384 123.549 121.223 -0.096 0.000 2.410 195 L HA 0.558 4.900 4.340 0.003 0.000 0.270 195 L C -1.417 175.478 176.870 0.041 0.000 0.983 195 L CA -0.401 54.433 54.840 -0.010 0.000 0.822 195 L CB 2.168 44.160 42.059 -0.112 0.000 1.285 195 L HN 0.394 nan 8.230 nan 0.000 0.409 196 F N 1.686 121.798 119.950 0.271 0.000 2.450 196 F HA 0.366 4.895 4.527 0.003 0.000 0.332 196 F C 0.894 176.873 175.800 0.299 0.000 1.093 196 F CA -0.348 57.833 58.000 0.301 0.000 1.003 196 F CB 2.156 41.258 39.000 0.170 0.000 1.151 196 F HN 0.518 nan 8.300 nan 0.000 0.474 197 S N 1.603 117.521 115.700 0.364 0.000 2.569 197 S HA -0.088 4.383 4.470 0.003 0.000 0.274 197 S C 1.185 175.947 174.600 0.270 0.000 1.353 197 S CA -0.281 57.931 58.200 0.019 0.000 1.023 197 S CB 0.363 63.556 63.200 -0.012 0.000 0.876 197 S HN 0.854 nan 8.310 nan 0.000 0.540 198 H N 2.004 121.182 119.070 0.179 0.000 2.395 198 H HA 0.012 4.570 4.556 0.003 0.000 0.299 198 H C -0.174 175.451 175.328 0.494 0.000 1.070 198 H CA 1.513 57.807 56.048 0.410 0.000 1.356 198 H CB -0.051 30.049 29.762 0.565 0.000 1.401 198 H HN 0.787 nan 8.280 nan 0.000 0.524 199 N N -0.473 118.547 118.700 0.533 0.000 2.312 199 N HA 0.499 5.241 4.740 0.003 0.000 0.296 199 N C -1.173 174.376 175.510 0.064 0.000 1.193 199 N CA -0.404 52.867 53.050 0.369 0.000 0.773 199 N CB 1.808 40.453 38.487 0.263 0.000 1.435 199 N HN 0.229 nan 8.380 nan 0.000 0.484 200 A N 0.065 122.628 122.820 -0.428 0.000 2.269 200 A HA 0.812 5.133 4.320 0.003 0.000 0.319 200 A C -0.726 176.738 177.584 -0.201 0.000 1.110 200 A CA -0.524 51.239 52.037 -0.456 0.000 0.847 200 A CB 0.624 19.159 19.000 -0.776 0.000 1.161 200 A HN 0.437 nan 8.150 nan 0.000 0.497 201 V N 0.504 120.331 119.914 -0.145 0.000 2.841 201 V HA 0.574 4.696 4.120 0.003 0.000 0.310 201 V C -0.545 175.418 176.094 -0.218 0.000 1.090 201 V CA -0.595 61.554 62.300 -0.251 0.000 0.930 201 V CB 1.564 33.113 31.823 -0.457 0.000 1.014 201 V HN 1.176 nan 8.190 nan 0.000 0.425 202 V N 2.577 122.289 119.914 -0.338 0.000 2.409 202 V HA 1.028 5.150 4.120 0.003 0.000 0.291 202 V C -0.125 175.608 176.094 -0.600 0.000 1.020 202 V CA 0.507 62.510 62.300 -0.494 0.000 0.848 202 V CB 0.828 32.194 31.823 -0.761 0.000 0.990 202 V HN 1.435 nan 8.190 nan 0.000 0.430 203 A N 6.845 129.415 122.820 -0.417 0.000 2.733 203 A HA 0.943 5.265 4.320 0.003 0.000 0.299 203 A C -0.925 176.521 177.584 -0.230 0.000 1.252 203 A CA -0.955 50.892 52.037 -0.317 0.000 0.677 203 A CB 1.827 20.691 19.000 -0.227 0.000 1.361 203 A HN 0.763 nan 8.150 nan 0.000 0.528 204 M N 1.104 120.619 119.600 -0.142 0.000 2.181 204 M HA 0.451 4.933 4.480 0.003 0.000 0.323 204 M C -0.541 175.717 176.300 -0.069 0.000 1.004 204 M CA -0.099 55.145 55.300 -0.093 0.000 0.941 204 M CB 1.219 33.788 32.600 -0.052 0.000 1.579 204 M HN 0.750 nan 8.290 nan 0.000 0.427 205 R N 2.827 123.288 120.500 -0.066 0.000 2.513 205 R HA 0.301 4.643 4.340 0.003 0.000 0.301 205 R C -0.809 175.469 176.300 -0.037 0.000 0.968 205 R CA -0.105 55.965 56.100 -0.050 0.000 0.872 205 R CB 0.952 31.218 30.300 -0.058 0.000 1.177 205 R HN 0.713 nan 8.270 nan 0.000 0.444 206 D N 3.568 123.953 120.400 -0.025 0.000 2.708 206 D HA -0.185 4.457 4.640 0.003 0.000 0.236 206 D C 0.721 177.012 176.300 -0.014 0.000 1.146 206 D CA 1.974 55.963 54.000 -0.018 0.000 0.662 206 D CB -1.042 39.746 40.800 -0.020 0.000 1.059 206 D HN 1.075 nan 8.370 nan 0.000 0.428 207 G N -0.806 107.987 108.800 -0.012 0.000 2.184 207 G HA2 -0.381 3.581 3.960 0.003 0.000 0.264 207 G HA3 -0.381 3.581 3.960 0.003 0.000 0.264 207 G C 0.352 175.250 174.900 -0.004 0.000 0.975 207 G CA 0.850 45.948 45.100 -0.004 0.000 0.642 207 G HN 0.554 nan 8.290 nan 0.000 0.536 208 K N -0.540 119.849 120.400 -0.019 0.000 2.259 208 K HA 0.680 5.001 4.320 0.003 0.000 0.252 208 K C -0.641 175.928 176.600 -0.052 0.000 0.936 208 K CA -1.091 55.182 56.287 -0.024 0.000 0.810 208 K CB 1.572 34.055 32.500 -0.029 0.000 1.143 208 K HN 0.062 nan 8.250 nan 0.000 0.427 209 L N 4.480 125.670 121.223 -0.055 0.000 2.278 209 L HA 0.304 4.646 4.340 0.003 0.000 0.287 209 L C -1.272 175.507 176.870 -0.152 0.000 1.072 209 L CA 0.094 54.871 54.840 -0.106 0.000 0.819 209 L CB 0.160 42.170 42.059 -0.081 0.000 1.176 209 L HN 0.656 nan 8.230 nan 0.000 0.435 210 C N 4.082 123.272 119.300 -0.183 0.000 2.707 210 C HA 0.576 5.037 4.460 0.003 0.000 0.313 210 C C -0.184 174.709 174.990 -0.161 0.000 1.209 210 C CA -1.414 57.496 59.018 -0.181 0.000 1.635 210 C CB 1.314 28.971 27.740 -0.138 0.000 2.206 210 C HN 0.757 nan 8.230 nan 0.000 0.485 211 L N 2.570 123.761 121.223 -0.054 0.000 2.276 211 L HA 0.727 5.069 4.340 0.003 0.000 0.286 211 L C -0.455 176.506 176.870 0.152 0.000 1.061 211 L CA 0.252 55.140 54.840 0.080 0.000 0.807 211 L CB 0.305 42.538 42.059 0.290 0.000 1.177 211 L HN 0.752 nan 8.230 nan 0.000 0.429 212 M N 4.899 124.579 119.600 0.134 0.000 2.572 212 M HA 0.574 5.056 4.480 0.003 0.000 0.299 212 M C -1.650 174.880 176.300 0.384 0.000 1.205 212 M CA -0.409 54.961 55.300 0.118 0.000 0.876 212 M CB 2.145 34.782 32.600 0.061 0.000 1.728 212 M HN 0.745 nan 8.290 nan 0.000 0.458 213 W N -0.212 121.153 121.300 0.107 0.000 3.213 213 W HA 0.722 5.384 4.660 0.002 0.000 0.318 213 W C -1.863 174.550 176.519 -0.176 0.000 1.248 213 W CA -0.888 56.497 57.345 0.067 0.000 1.187 213 W CB 0.951 30.442 29.460 0.051 0.000 1.403 213 W HN 0.439 nan 8.180 nan 0.000 0.556 214 R N 1.569 121.908 120.500 -0.269 0.000 2.598 214 R HA 0.740 5.081 4.340 0.003 0.000 0.279 214 R C -0.903 175.338 176.300 -0.100 0.000 0.984 214 R CA -0.886 54.888 56.100 -0.545 0.000 0.999 214 R CB 2.042 31.581 30.300 -1.269 0.000 1.114 214 R HN 0.692 nan 8.270 nan 0.000 0.493 215 V N -1.521 118.329 119.914 -0.107 0.000 2.888 215 V HA 0.891 5.013 4.120 0.003 0.000 0.309 215 V C -0.320 175.855 176.094 0.134 0.000 1.114 215 V CA -0.887 61.396 62.300 -0.029 0.000 0.940 215 V CB 1.967 33.689 31.823 -0.169 0.000 1.021 215 V HN 0.881 nan 8.190 nan 0.000 0.426 216 G N 1.165 110.088 108.800 0.206 0.000 2.706 216 G HA2 0.490 4.452 3.960 0.003 0.000 0.297 216 G HA3 0.490 4.452 3.960 0.003 0.000 0.297 216 G C -1.689 173.289 174.900 0.130 0.000 1.403 216 G CA -0.786 44.458 45.100 0.240 0.000 0.954 216 G HN 0.757 nan 8.290 nan 0.000 0.500 217 N N 1.523 120.344 118.700 0.202 0.000 2.414 217 N HA 0.199 4.941 4.740 0.003 0.000 0.256 217 N C 1.385 176.943 175.510 0.079 0.000 1.029 217 N CA -0.570 52.539 53.050 0.098 0.000 0.948 217 N CB 1.384 39.924 38.487 0.089 0.000 1.102 217 N HN 0.362 nan 8.380 nan 0.000 0.496 218 L N 1.795 122.964 121.223 -0.089 0.000 2.465 218 L HA 0.026 4.368 4.340 0.003 0.000 0.224 218 L C 0.787 177.444 176.870 -0.354 0.000 1.145 218 L CA 0.674 55.364 54.840 -0.251 0.000 0.834 218 L CB -0.106 41.829 42.059 -0.207 0.000 0.944 218 L HN 0.289 nan 8.230 nan 0.000 0.451 219 R N -0.000 120.303 120.500 -0.327 0.000 2.856 219 R HA 0.259 4.601 4.340 0.003 0.000 0.258 219 R C 0.874 176.813 176.300 -0.601 0.000 1.066 219 R CA -0.662 55.187 56.100 -0.419 0.000 1.045 219 R CB 0.605 30.746 30.300 -0.266 0.000 1.178 219 R HN -0.178 nan 8.270 nan 0.000 0.499 220 K N -0.086 119.957 120.400 -0.596 0.000 2.305 220 K HA 0.049 4.370 4.320 0.003 0.000 0.199 220 K C 0.873 177.185 176.600 -0.480 0.000 1.047 220 K CA 0.250 56.189 56.287 -0.580 0.000 0.976 220 K CB -0.036 32.214 32.500 -0.416 0.000 0.765 220 K HN 0.338 nan 8.250 nan 0.000 0.474 221 S N 1.464 116.921 115.700 -0.404 0.000 2.572 221 S HA 0.022 4.494 4.470 0.003 0.000 0.279 221 S C 0.060 174.417 174.600 -0.405 0.000 1.341 221 S CA -0.401 57.559 58.200 -0.399 0.000 1.043 221 S CB 0.250 63.319 63.200 -0.218 0.000 0.887 221 S HN 0.215 nan 8.310 nan 0.000 0.516 222 H N 2.478 121.525 119.070 -0.038 0.000 2.505 222 H HA 0.421 4.979 4.556 0.003 0.000 0.358 222 H C -0.193 175.131 175.328 -0.005 0.000 1.304 222 H CA -0.380 55.658 56.048 -0.016 0.000 1.393 222 H CB 0.463 30.243 29.762 0.030 0.000 1.591 222 H HN 0.506 nan 8.280 nan 0.000 0.595 223 I N 1.737 122.403 120.570 0.160 0.000 2.420 223 I HA 0.117 4.289 4.170 0.003 0.000 0.282 223 I C -0.120 176.065 176.117 0.113 0.000 1.019 223 I CA -0.670 60.684 61.300 0.091 0.000 1.130 223 I CB 1.446 39.476 38.000 0.050 0.000 1.262 223 I HN 0.026 nan 8.210 nan 0.000 0.454 224 V N 5.509 125.480 119.914 0.095 0.000 2.614 224 V HA 0.059 4.181 4.120 0.003 0.000 0.291 224 V C 0.825 176.967 176.094 0.081 0.000 1.049 224 V CA -0.188 62.164 62.300 0.087 0.000 1.038 224 V CB 0.586 32.449 31.823 0.067 0.000 0.980 224 V HN 0.864 nan 8.190 nan 0.000 0.481 225 E N 1.195 121.449 120.200 0.089 0.000 2.210 225 E HA -0.236 4.116 4.350 0.003 0.000 0.201 225 E C 0.198 176.881 176.600 0.140 0.000 1.339 225 E CA 0.402 56.870 56.400 0.113 0.000 0.699 225 E CB -0.616 29.148 29.700 0.108 0.000 1.126 225 E HN 0.921 nan 8.360 nan 0.000 0.355 226 A N 1.923 124.812 122.820 0.114 0.000 2.301 226 A HA 0.589 4.911 4.320 0.003 0.000 0.298 226 A C -0.285 177.368 177.584 0.115 0.000 1.185 226 A CA -0.268 51.799 52.037 0.049 0.000 0.830 226 A CB 0.381 19.406 19.000 0.042 0.000 1.112 226 A HN 0.471 nan 8.150 nan 0.000 0.508 227 H N -1.001 118.131 119.070 0.103 0.000 2.928 227 H HA 0.728 5.286 4.556 0.003 0.000 0.371 227 H C -0.679 174.737 175.328 0.146 0.000 1.186 227 H CA -0.907 55.212 56.048 0.119 0.000 1.134 227 H CB 1.043 30.883 29.762 0.129 0.000 1.824 227 H HN 0.626 nan 8.280 nan 0.000 0.554 228 V N -0.212 119.878 119.914 0.294 0.000 2.881 228 V HA 0.809 4.931 4.120 0.003 0.000 0.316 228 V C -0.172 176.121 176.094 0.332 0.000 1.070 228 V CA -1.100 61.377 62.300 0.297 0.000 0.976 228 V CB 1.754 33.752 31.823 0.293 0.000 1.038 228 V HN 0.937 nan 8.190 nan 0.000 0.446 229 R N 0.839 121.531 120.500 0.321 0.000 2.643 229 R HA 0.867 5.209 4.340 0.003 0.000 0.269 229 R C -1.082 175.342 176.300 0.208 0.000 1.037 229 R CA -0.316 55.925 56.100 0.236 0.000 0.894 229 R CB 2.393 32.789 30.300 0.159 0.000 1.238 229 R HN 1.202 nan 8.270 nan 0.000 0.459 230 A N 1.459 124.353 122.820 0.124 0.000 2.556 230 A HA 0.707 5.029 4.320 0.003 0.000 0.294 230 A C -1.787 175.754 177.584 -0.072 0.000 1.091 230 A CA -0.776 51.250 52.037 -0.019 0.000 0.704 230 A CB 2.202 21.189 19.000 -0.022 0.000 1.300 230 A HN 0.712 nan 8.150 nan 0.000 0.406 231 Q N 0.536 120.261 119.800 -0.124 0.000 2.443 231 Q HA 0.532 4.873 4.340 0.003 0.000 0.258 231 Q C -1.753 174.184 176.000 -0.105 0.000 0.967 231 Q CA -0.596 55.142 55.803 -0.109 0.000 0.951 231 Q CB 1.461 30.150 28.738 -0.082 0.000 1.459 231 Q HN 0.731 nan 8.270 nan 0.000 0.415 232 L N 4.047 125.208 121.223 -0.103 0.000 2.315 232 L HA 0.477 4.818 4.340 0.003 0.000 0.283 232 L C -1.134 175.711 176.870 -0.042 0.000 1.089 232 L CA -0.527 54.264 54.840 -0.082 0.000 0.833 232 L CB 0.427 42.398 42.059 -0.148 0.000 1.170 232 L HN 0.699 nan 8.230 nan 0.000 0.442 233 I N 7.137 127.707 120.570 -0.001 0.000 2.328 233 I HA 0.346 4.518 4.170 0.003 0.000 0.287 233 I C -0.338 175.802 176.117 0.039 0.000 1.012 233 I CA -0.331 60.969 61.300 -0.001 0.000 1.195 233 I CB 0.925 38.914 38.000 -0.018 0.000 1.350 233 I HN 0.583 nan 8.210 nan 0.000 0.464 234 K N 8.250 128.660 120.400 0.018 0.000 2.551 234 K HA 0.587 4.909 4.320 0.003 0.000 0.269 234 K C -3.234 173.355 176.600 -0.018 0.000 0.949 234 K CA -1.600 54.709 56.287 0.037 0.000 0.849 234 K CB 2.847 35.400 32.500 0.088 0.000 1.411 234 K HN 0.069 nan 8.250 nan 0.000 0.432 235 P HA 0.196 nan 4.420 nan 0.000 0.279 235 P C -1.312 175.937 177.300 -0.085 0.000 1.239 235 P CA -0.251 62.785 63.100 -0.107 0.000 0.789 235 P CB 0.979 32.664 31.700 -0.025 0.000 0.933 236 R N 2.280 122.673 120.500 -0.178 0.000 2.707 236 R HA 0.644 4.986 4.340 0.003 0.000 0.272 236 R C -1.408 174.841 176.300 -0.084 0.000 1.011 236 R CA -1.012 55.043 56.100 -0.075 0.000 0.893 236 R CB 1.169 31.442 30.300 -0.046 0.000 1.233 236 R HN 0.270 nan 8.270 nan 0.000 0.464 237 I N 2.834 123.421 120.570 0.029 0.000 2.354 237 I HA 0.213 4.385 4.170 0.003 0.000 0.292 237 I C 0.793 176.930 176.117 0.034 0.000 0.989 237 I CA -0.837 60.508 61.300 0.074 0.000 1.188 237 I CB 2.116 40.194 38.000 0.129 0.000 1.342 237 I HN 0.851 nan 8.210 nan 0.000 0.457 238 T N 0.854 115.421 114.554 0.023 0.000 2.701 238 T HA 0.068 4.419 4.350 0.003 0.000 0.303 238 T C 1.040 175.752 174.700 0.020 0.000 1.030 238 T CA -0.260 61.847 62.100 0.012 0.000 1.010 238 T CB 1.266 70.137 68.868 0.005 0.000 1.007 238 T HN 0.720 nan 8.240 nan 0.000 0.532 239 E N 0.305 120.512 120.200 0.013 0.000 2.058 239 E HA -0.189 4.163 4.350 0.003 0.000 0.194 239 E C 1.425 178.034 176.600 0.015 0.000 0.997 239 E CA 1.466 57.874 56.400 0.013 0.000 0.801 239 E CB -0.109 29.596 29.700 0.008 0.000 0.746 239 E HN 0.751 nan 8.360 nan 0.000 0.450 240 E N -0.436 119.772 120.200 0.014 0.000 2.438 240 E HA 0.136 4.488 4.350 0.003 0.000 0.192 240 E C 0.009 176.622 176.600 0.021 0.000 1.110 240 E CA 0.589 56.998 56.400 0.015 0.000 0.893 240 E CB 0.239 29.946 29.700 0.012 0.000 0.990 240 E HN 0.391 nan 8.360 nan 0.000 0.490 241 G N 1.568 110.385 108.800 0.028 0.000 2.402 241 G HA2 -0.301 3.661 3.960 0.003 0.000 0.241 241 G HA3 -0.301 3.661 3.960 0.003 0.000 0.241 241 G C -0.431 174.499 174.900 0.050 0.000 0.871 241 G CA 0.456 45.580 45.100 0.040 0.000 1.232 241 G HN 0.278 nan 8.290 nan 0.000 0.369 242 E N 1.024 121.263 120.200 0.066 0.000 2.343 242 E HA 0.520 4.872 4.350 0.003 0.000 0.278 242 E C -1.397 175.275 176.600 0.121 0.000 0.910 242 E CA -1.114 55.333 56.400 0.077 0.000 0.757 242 E CB 1.474 31.196 29.700 0.038 0.000 1.218 242 E HN 0.413 nan 8.360 nan 0.000 0.435 243 Y N 4.625 124.925 120.300 -0.000 0.000 2.404 243 Y HA 0.422 4.974 4.550 0.003 0.000 0.344 243 Y C -0.733 175.166 175.900 -0.001 0.000 0.970 243 Y CA -0.554 57.546 58.100 0.000 0.000 1.180 243 Y CB 0.551 39.011 38.460 -0.000 0.000 1.138 243 Y HN 0.441 nan 8.280 nan 0.000 0.510 244 I N 10.307 130.570 120.570 -0.513 0.000 2.337 244 I HA 0.239 4.411 4.170 0.003 0.000 0.285 244 I C -1.693 174.009 176.117 -0.692 0.000 1.041 244 I CA -1.973 59.084 61.300 -0.405 0.000 1.199 244 I CB 1.297 39.161 38.000 -0.225 0.000 1.370 244 I HN 0.545 nan 8.210 nan 0.000 0.470 245 P HA -0.201 nan 4.420 nan 0.000 0.212 245 P C 0.126 177.289 177.300 -0.228 0.000 1.174 245 P CA 1.258 64.143 63.100 -0.359 0.000 0.934 245 P CB 0.224 31.888 31.700 -0.060 0.000 0.791 246 L N -0.870 120.266 121.223 -0.145 0.000 2.433 246 L HA 0.335 4.677 4.340 0.003 0.000 0.256 246 L C -0.827 175.987 176.870 -0.094 0.000 1.063 246 L CA -0.920 53.865 54.840 -0.092 0.000 0.922 246 L CB 0.185 42.213 42.059 -0.051 0.000 1.238 246 L HN -0.212 nan 8.230 nan 0.000 0.466 247 D N 2.104 122.441 120.400 -0.106 0.000 2.351 247 D HA 0.226 4.867 4.640 0.003 0.000 0.251 247 D C -0.510 175.752 176.300 -0.063 0.000 1.137 247 D CA 0.220 54.167 54.000 -0.088 0.000 0.879 247 D CB 0.878 41.620 40.800 -0.095 0.000 1.181 247 D HN 0.441 nan 8.370 nan 0.000 0.448 248 Q N 3.012 122.776 119.800 -0.060 0.000 2.340 248 Q HA 0.469 4.811 4.340 0.003 0.000 0.259 248 Q C -0.482 175.483 176.000 -0.058 0.000 0.964 248 Q CA -0.438 55.331 55.803 -0.057 0.000 0.900 248 Q CB 1.800 30.505 28.738 -0.056 0.000 1.228 248 Q HN 0.487 nan 8.270 nan 0.000 0.449 249 I N 2.046 122.580 120.570 -0.061 0.000 2.382 249 I HA 0.142 4.314 4.170 0.003 0.000 0.286 249 I C -0.259 175.813 176.117 -0.074 0.000 1.002 249 I CA -0.898 60.365 61.300 -0.063 0.000 1.135 249 I CB 1.590 39.554 38.000 -0.059 0.000 1.288 249 I HN 0.567 nan 8.210 nan 0.000 0.448 250 D N 6.866 127.223 120.400 -0.071 0.000 2.493 250 D HA 0.120 4.762 4.640 0.003 0.000 0.240 250 D C -0.478 175.768 176.300 -0.091 0.000 1.142 250 D CA 0.537 54.491 54.000 -0.077 0.000 0.872 250 D CB 0.745 41.499 40.800 -0.076 0.000 1.173 250 D HN 0.288 nan 8.370 nan 0.000 0.467 251 I N 3.276 123.772 120.570 -0.124 0.000 2.321 251 I HA 0.115 4.287 4.170 0.003 0.000 0.291 251 I C -0.008 176.006 176.117 -0.173 0.000 0.998 251 I CA -0.843 60.302 61.300 -0.259 0.000 1.227 251 I CB 1.401 39.201 38.000 -0.333 0.000 1.368 251 I HN 0.408 nan 8.210 nan 0.000 0.466 252 D N 6.375 126.711 120.400 -0.105 0.000 2.358 252 D HA 0.095 4.737 4.640 0.003 0.000 0.258 252 D C 0.579 176.999 176.300 0.200 0.000 1.223 252 D CA 0.071 54.127 54.000 0.094 0.000 0.886 252 D CB 1.223 42.120 40.800 0.162 0.000 1.120 252 D HN 0.335 nan 8.370 nan 0.000 0.482 253 V N 1.395 121.416 119.914 0.178 0.000 3.159 253 V HA 0.574 4.696 4.120 0.003 0.000 0.333 253 V C 1.007 177.182 176.094 0.136 0.000 1.424 253 V CA 0.211 62.615 62.300 0.173 0.000 1.125 253 V CB 0.208 32.142 31.823 0.186 0.000 1.075 253 V HN 0.678 nan 8.190 nan 0.000 0.482 254 G N 0.128 109.018 108.800 0.150 0.000 2.164 254 G HA2 -0.275 3.686 3.960 0.003 0.000 0.154 254 G HA3 -0.275 3.686 3.960 0.003 0.000 0.154 254 G C 0.238 175.213 174.900 0.124 0.000 1.014 254 G CA 0.164 45.332 45.100 0.112 0.000 0.683 254 G HN 0.507 nan 8.290 nan 0.000 0.500 255 F N 1.698 121.668 119.950 0.033 0.000 2.126 255 F HA 0.003 4.532 4.527 0.003 0.000 0.299 255 F C 1.903 177.705 175.800 0.004 0.000 1.096 255 F CA 2.301 60.310 58.000 0.015 0.000 1.255 255 F CB 0.185 39.192 39.000 0.012 0.000 0.997 255 F HN 0.210 nan 8.300 nan 0.000 0.479 256 D N -0.172 120.227 120.400 -0.001 0.000 2.363 256 D HA -0.075 4.567 4.640 0.003 0.000 0.220 256 D C 1.497 177.708 176.300 -0.147 0.000 0.994 256 D CA 0.761 54.694 54.000 -0.112 0.000 0.890 256 D CB 0.007 40.836 40.800 0.047 0.000 0.906 256 D HN 0.420 nan 8.370 nan 0.000 0.530 257 K N -1.040 119.285 120.400 -0.125 0.000 2.438 257 K HA 0.200 4.521 4.320 0.003 0.000 0.206 257 K C 1.006 177.535 176.600 -0.118 0.000 1.081 257 K CA 0.218 56.446 56.287 -0.098 0.000 1.053 257 K CB 1.753 34.225 32.500 -0.046 0.000 0.908 257 K HN 0.010 nan 8.250 nan 0.000 0.556 258 G N 1.221 109.917 108.800 -0.173 0.000 2.159 258 G HA2 -0.237 3.724 3.960 0.003 0.000 0.256 258 G HA3 -0.237 3.724 3.960 0.003 0.000 0.256 258 G C 0.527 175.397 174.900 -0.050 0.000 0.977 258 G CA -0.058 44.955 45.100 -0.145 0.000 0.652 258 G HN 0.130 nan 8.290 nan 0.000 0.531 259 L N 1.942 123.151 121.223 -0.024 0.000 2.622 259 L HA 0.154 4.496 4.340 0.003 0.000 0.233 259 L C 2.264 179.161 176.870 0.044 0.000 1.156 259 L CA 1.889 56.734 54.840 0.009 0.000 0.866 259 L CB -0.296 41.767 42.059 0.006 0.000 0.980 259 L HN 0.629 nan 8.230 nan 0.000 0.448 260 D N -1.251 119.195 120.400 0.077 0.000 2.339 260 D HA -0.081 4.561 4.640 0.003 0.000 0.217 260 D C 0.673 177.071 176.300 0.164 0.000 1.050 260 D CA -0.117 53.967 54.000 0.140 0.000 0.856 260 D CB 0.146 41.077 40.800 0.218 0.000 0.922 260 D HN 0.177 nan 8.370 nan 0.000 0.518 261 R N 1.168 121.739 120.500 0.118 0.000 2.267 261 R HA 0.463 4.805 4.340 0.003 0.000 0.319 261 R C 0.293 176.661 176.300 0.114 0.000 1.067 261 R CA -0.274 55.906 56.100 0.133 0.000 0.936 261 R CB 1.158 31.504 30.300 0.076 0.000 1.006 261 R HN 0.286 nan 8.270 nan 0.000 0.452 262 I N -0.985 119.663 120.570 0.131 0.000 2.846 262 I HA 0.543 4.715 4.170 0.003 0.000 0.307 262 I C -0.997 175.236 176.117 0.193 0.000 1.053 262 I CA -1.027 60.349 61.300 0.126 0.000 1.050 262 I CB 1.849 39.896 38.000 0.079 0.000 1.239 262 I HN 0.408 nan 8.210 nan 0.000 0.439 263 F N 6.477 126.433 119.950 0.012 0.000 2.363 263 F HA 0.480 5.009 4.527 0.003 0.000 0.366 263 F C -1.023 174.790 175.800 0.021 0.000 1.083 263 F CA -1.401 56.599 58.000 -0.001 0.000 1.176 263 F CB 1.074 40.059 39.000 -0.026 0.000 1.432 263 F HN 0.466 nan 8.300 nan 0.000 0.482 264 L N 7.092 128.241 121.223 -0.122 0.000 2.404 264 L HA 0.296 4.638 4.340 0.003 0.000 0.277 264 L C -0.207 176.543 176.870 -0.200 0.000 1.184 264 L CA 0.387 55.144 54.840 -0.139 0.000 1.013 264 L CB -0.169 41.871 42.059 -0.031 0.000 1.318 264 L HN 0.499 nan 8.230 nan 0.000 0.435 265 V N 1.771 121.500 119.914 -0.308 0.000 2.597 265 V HA 0.194 4.316 4.120 0.003 0.000 0.220 265 V C 1.177 177.319 176.094 0.080 0.000 1.134 265 V CA 0.839 63.041 62.300 -0.164 0.000 1.159 265 V CB -0.185 31.405 31.823 -0.387 0.000 0.788 265 V HN 0.800 nan 8.190 nan 0.000 0.502 266 S N 2.766 118.513 115.700 0.078 0.000 2.603 266 S HA 0.301 4.772 4.470 0.003 0.000 0.268 266 S C -2.437 172.144 174.600 -0.031 0.000 1.317 266 S CA -1.000 57.182 58.200 -0.030 0.000 1.012 266 S CB 0.471 63.611 63.200 -0.100 0.000 0.926 266 S HN 0.415 nan 8.310 nan 0.000 0.539 267 P HA 0.167 nan 4.420 nan 0.000 0.266 267 P C -0.750 176.478 177.300 -0.120 0.000 1.193 267 P CA 0.129 63.215 63.100 -0.024 0.000 0.770 267 P CB 0.190 31.892 31.700 0.004 0.000 0.836 268 I N 0.685 121.174 120.570 -0.135 0.000 2.785 268 I HA 0.262 4.434 4.170 0.003 0.000 0.302 268 I C 0.290 176.243 176.117 -0.273 0.000 1.069 268 I CA -0.722 60.471 61.300 -0.177 0.000 1.045 268 I CB 2.311 40.238 38.000 -0.121 0.000 1.236 268 I HN 0.122 nan 8.210 nan 0.000 0.429 269 T N 5.573 119.956 114.554 -0.286 0.000 2.733 269 T HA 0.525 4.877 4.350 0.003 0.000 0.294 269 T C -0.094 174.395 174.700 -0.351 0.000 0.956 269 T CA -0.213 61.675 62.100 -0.353 0.000 0.987 269 T CB 0.333 69.050 68.868 -0.252 0.000 0.920 269 T HN 0.221 nan 8.240 nan 0.000 0.470 270 I N 4.045 124.286 120.570 -0.549 0.000 2.395 270 I HA 0.317 4.489 4.170 0.003 0.000 0.289 270 I C -0.083 175.593 176.117 -0.735 0.000 1.023 270 I CA -0.458 60.419 61.300 -0.703 0.000 1.350 270 I CB 0.827 38.167 38.000 -1.099 0.000 1.409 270 I HN 0.354 nan 8.210 nan 0.000 0.507 271 L N 6.101 127.066 121.223 -0.430 0.000 2.331 271 L HA 0.419 4.761 4.340 0.003 0.000 0.275 271 L C -0.648 176.153 176.870 -0.116 0.000 1.022 271 L CA -0.668 54.020 54.840 -0.253 0.000 0.812 271 L CB 1.246 43.219 42.059 -0.143 0.000 1.257 271 L HN 0.551 nan 8.230 nan 0.000 0.435 272 H N 1.564 120.572 119.070 -0.103 0.000 2.974 272 H HA 0.275 4.832 4.556 0.003 0.000 0.285 272 H C -1.057 174.282 175.328 0.017 0.000 1.227 272 H CA -0.752 55.306 56.048 0.017 0.000 1.569 272 H CB 0.633 30.497 29.762 0.171 0.000 1.648 272 H HN 0.496 nan 8.280 nan 0.000 0.521 273 E N 4.756 124.791 120.200 -0.273 0.000 2.493 273 E HA 0.073 4.425 4.350 0.003 0.000 0.255 273 E C 0.063 176.369 176.600 -0.490 0.000 0.999 273 E CA 0.303 56.533 56.400 -0.282 0.000 0.934 273 E CB 0.791 30.422 29.700 -0.115 0.000 0.940 273 E HN 0.558 nan 8.360 nan 0.000 0.473 274 I N 4.959 125.316 120.570 -0.355 0.000 2.260 274 I HA 0.027 4.199 4.170 0.003 0.000 0.297 274 I C 0.019 176.178 176.117 0.069 0.000 1.143 274 I CA -0.364 60.820 61.300 -0.194 0.000 1.271 274 I CB -0.589 37.371 38.000 -0.067 0.000 1.461 274 I HN 0.507 nan 8.210 nan 0.000 0.530 275 N N 3.120 121.848 118.700 0.047 0.000 2.619 275 N HA 0.278 5.019 4.740 0.003 0.000 0.294 275 N C 0.552 175.813 175.510 -0.415 0.000 1.279 275 N CA -0.880 52.181 53.050 0.018 0.000 0.867 275 N CB 0.510 38.965 38.487 -0.053 0.000 1.329 275 N HN 0.141 nan 8.380 nan 0.000 0.557 276 E N -0.584 118.995 120.200 -1.034 0.000 2.233 276 E HA -0.235 4.117 4.350 0.003 0.000 0.210 276 E C 0.030 176.171 176.600 -0.765 0.000 1.046 276 E CA 1.958 57.415 56.400 -1.572 0.000 0.844 276 E CB -0.313 28.950 29.700 -0.728 0.000 0.741 276 E HN 0.573 nan 8.360 nan 0.000 0.465 277 D N -0.446 119.732 120.400 -0.370 0.000 2.325 277 D HA 0.072 4.714 4.640 0.003 0.000 0.225 277 D C -0.099 176.171 176.300 -0.050 0.000 1.096 277 D CA 0.172 54.076 54.000 -0.160 0.000 0.844 277 D CB 0.260 41.008 40.800 -0.086 0.000 0.925 277 D HN -0.012 nan 8.370 nan 0.000 0.513 278 S N 1.315 117.006 115.700 -0.017 0.000 2.541 278 S HA 0.281 4.752 4.470 0.003 0.000 0.283 278 S C -1.812 172.858 174.600 0.116 0.000 1.196 278 S CA -1.477 56.801 58.200 0.129 0.000 1.062 278 S CB 1.651 64.984 63.200 0.222 0.000 1.009 278 S HN -0.106 nan 8.310 nan 0.000 0.502 279 P HA 0.116 nan 4.420 nan 0.000 0.249 279 P C 0.377 177.675 177.300 -0.005 0.000 1.241 279 P CA 0.462 63.570 63.100 0.013 0.000 0.781 279 P CB 0.012 31.683 31.700 -0.048 0.000 1.088 280 L N -2.892 118.378 121.223 0.078 0.000 2.966 280 L HA 0.217 4.559 4.340 0.003 0.000 0.262 280 L C 1.821 178.786 176.870 0.157 0.000 1.165 280 L CA -0.313 54.562 54.840 0.057 0.000 0.978 280 L CB -0.381 41.720 42.059 0.069 0.000 1.337 280 L HN -0.181 nan 8.230 nan 0.000 0.563 281 F N 2.233 122.196 119.950 0.021 0.000 2.115 281 F HA -0.153 4.377 4.527 0.004 0.000 0.300 281 F C 1.811 177.634 175.800 0.038 0.000 1.092 281 F CA 1.620 59.634 58.000 0.023 0.000 1.245 281 F CB -0.166 38.842 39.000 0.013 0.000 0.995 281 F HN 0.010 nan 8.300 nan 0.000 0.481 282 G N 0.716 109.523 108.800 0.013 0.000 4.084 282 G HA2 0.384 4.346 3.960 0.003 0.000 0.293 282 G HA3 0.384 4.346 3.960 0.003 0.000 0.293 282 G C -0.371 174.519 174.900 -0.018 0.000 1.303 282 G CA -0.246 44.799 45.100 -0.092 0.000 1.289 282 G HN 0.220 nan 8.290 nan 0.000 0.609 283 I N 1.848 122.436 120.570 0.030 0.000 2.439 283 I HA 0.243 4.415 4.170 0.003 0.000 0.285 283 I C 0.354 176.537 176.117 0.110 0.000 1.021 283 I CA -0.600 60.754 61.300 0.091 0.000 1.091 283 I CB 2.089 40.192 38.000 0.171 0.000 1.242 283 I HN 0.270 nan 8.210 nan 0.000 0.439 284 S N 5.776 121.431 115.700 -0.076 0.000 2.694 284 S HA 0.436 4.908 4.470 0.003 0.000 0.278 284 S C 1.060 175.199 174.600 -0.769 0.000 1.152 284 S CA -0.652 57.337 58.200 -0.352 0.000 1.010 284 S CB 1.604 64.645 63.200 -0.265 0.000 1.104 284 S HN 0.679 nan 8.310 nan 0.000 0.547 285 R N -0.093 119.634 120.500 -1.289 0.000 2.092 285 R HA -0.086 4.256 4.340 0.003 0.000 0.231 285 R C 2.492 178.492 176.300 -0.502 0.000 1.119 285 R CA 1.413 56.773 56.100 -1.235 0.000 0.970 285 R CB -0.440 29.055 30.300 -1.341 0.000 0.864 285 R HN 0.833 nan 8.270 nan 0.000 0.440 286 Q N 0.238 119.819 119.800 -0.365 0.000 2.050 286 Q HA -0.169 4.173 4.340 0.003 0.000 0.202 286 Q C 1.330 177.248 176.000 -0.137 0.000 0.980 286 Q CA 1.795 57.477 55.803 -0.202 0.000 0.840 286 Q CB 0.076 28.720 28.738 -0.157 0.000 0.898 286 Q HN 0.349 nan 8.270 nan 0.000 0.424 287 D N 0.441 120.768 120.400 -0.122 0.000 2.190 287 D HA -0.186 4.456 4.640 0.003 0.000 0.200 287 D C 1.817 178.119 176.300 0.005 0.000 0.992 287 D CA 0.717 54.695 54.000 -0.037 0.000 0.854 287 D CB -0.062 40.737 40.800 -0.001 0.000 0.936 287 D HN 0.205 nan 8.370 nan 0.000 0.462 288 L N 1.424 122.640 121.223 -0.012 0.000 2.131 288 L HA -0.135 4.207 4.340 0.003 0.000 0.210 288 L C 1.607 178.456 176.870 -0.035 0.000 1.092 288 L CA 1.463 56.330 54.840 0.045 0.000 0.759 288 L CB -0.494 41.621 42.059 0.094 0.000 0.903 288 L HN 0.102 nan 8.230 nan 0.000 0.435 289 E N -2.901 117.264 120.200 -0.058 0.000 2.311 289 E HA 0.072 4.424 4.350 0.003 0.000 0.198 289 E C 0.388 176.953 176.600 -0.059 0.000 1.115 289 E CA 0.498 56.862 56.400 -0.061 0.000 1.140 289 E CB -0.101 29.563 29.700 -0.060 0.000 1.204 289 E HN 0.319 nan 8.360 nan 0.000 0.446 290 T N -0.829 113.689 114.554 -0.060 0.000 3.304 290 T HA -0.000 4.352 4.350 0.003 0.000 0.269 290 T C -0.149 174.520 174.700 -0.053 0.000 0.895 290 T CA -0.338 61.734 62.100 -0.047 0.000 0.948 290 T CB 0.164 69.015 68.868 -0.028 0.000 1.242 290 T HN 0.094 nan 8.240 nan 0.000 0.522 291 D N 2.750 123.118 120.400 -0.053 0.000 2.443 291 D HA 0.119 4.760 4.640 0.003 0.000 0.234 291 D C 0.147 176.356 176.300 -0.151 0.000 1.172 291 D CA 0.460 54.435 54.000 -0.042 0.000 0.878 291 D CB 0.402 41.259 40.800 0.095 0.000 1.204 291 D HN 0.080 nan 8.370 nan 0.000 0.453 292 D N 0.489 120.861 120.400 -0.046 0.000 2.615 292 D HA 0.093 4.735 4.640 0.003 0.000 0.236 292 D C -0.275 176.026 176.300 0.001 0.000 1.233 292 D CA -0.290 53.679 54.000 -0.051 0.000 0.829 292 D CB -0.152 40.654 40.800 0.010 0.000 1.024 292 D HN 0.262 nan 8.370 nan 0.000 0.490 293 F N 0.119 120.075 119.950 0.010 0.000 2.450 293 F HA 0.680 5.209 4.527 0.004 0.000 0.328 293 F C -0.155 175.644 175.800 -0.002 0.000 1.068 293 F CA -1.295 56.707 58.000 0.004 0.000 1.007 293 F CB 1.062 40.069 39.000 0.012 0.000 1.251 293 F HN -0.277 nan 8.300 nan 0.000 0.492 294 E N 2.070 122.473 120.200 0.339 0.000 2.290 294 E HA 0.471 4.823 4.350 0.003 0.000 0.274 294 E C -1.857 174.855 176.600 0.187 0.000 0.889 294 E CA -0.695 55.818 56.400 0.188 0.000 0.760 294 E CB 1.974 31.696 29.700 0.038 0.000 1.206 294 E HN 0.803 nan 8.360 nan 0.000 0.419 295 I N 4.177 124.843 120.570 0.160 0.000 2.336 295 I HA 0.293 4.464 4.170 0.003 0.000 0.292 295 I C -0.323 175.732 176.117 -0.104 0.000 0.991 295 I CA -0.952 60.362 61.300 0.024 0.000 1.227 295 I CB 1.649 39.663 38.000 0.024 0.000 1.366 295 I HN 0.297 nan 8.210 nan 0.000 0.466 296 V N 6.964 126.779 119.914 -0.166 0.000 2.532 296 V HA 0.442 4.564 4.120 0.003 0.000 0.295 296 V C -0.111 175.792 176.094 -0.317 0.000 1.041 296 V CA -0.618 61.535 62.300 -0.244 0.000 0.926 296 V CB 2.005 33.723 31.823 -0.175 0.000 0.992 296 V HN 0.533 nan 8.190 nan 0.000 0.457 297 V N 3.290 122.940 119.914 -0.439 0.000 2.531 297 V HA 0.706 4.828 4.120 0.003 0.000 0.301 297 V C -0.698 175.231 176.094 -0.274 0.000 1.034 297 V CA -0.558 61.494 62.300 -0.413 0.000 0.865 297 V CB 1.508 32.918 31.823 -0.688 0.000 0.995 297 V HN 0.657 nan 8.190 nan 0.000 0.424 298 I N 4.643 125.238 120.570 0.042 0.000 2.693 298 I HA 0.607 4.779 4.170 0.003 0.000 0.303 298 I C -0.733 175.595 176.117 0.352 0.000 1.025 298 I CA -0.877 60.522 61.300 0.164 0.000 1.086 298 I CB 2.374 40.432 38.000 0.097 0.000 1.268 298 I HN 0.614 nan 8.210 nan 0.000 0.440 299 L N 4.705 126.124 121.223 0.327 0.000 2.529 299 L HA 0.446 4.788 4.340 0.003 0.000 0.260 299 L C -0.832 176.053 176.870 0.024 0.000 0.997 299 L CA -0.166 54.785 54.840 0.186 0.000 0.885 299 L CB 1.050 43.198 42.059 0.147 0.000 1.185 299 L HN 0.654 nan 8.230 nan 0.000 0.442 300 E N 2.348 122.456 120.200 -0.153 0.000 2.254 300 E HA 0.884 5.236 4.350 0.003 0.000 0.261 300 E C -0.113 176.299 176.600 -0.312 0.000 1.051 300 E CA -0.324 55.942 56.400 -0.224 0.000 0.902 300 E CB 1.964 31.527 29.700 -0.228 0.000 1.168 300 E HN 0.697 nan 8.360 nan 0.000 0.423 301 G N 0.248 108.956 108.800 -0.153 0.000 2.337 301 G HA2 0.276 4.238 3.960 0.003 0.000 0.298 301 G HA3 0.276 4.238 3.960 0.003 0.000 0.298 301 G C -1.785 173.113 174.900 -0.004 0.000 1.335 301 G CA -1.003 44.055 45.100 -0.069 0.000 0.875 301 G HN 0.330 nan 8.290 nan 0.000 0.579 302 M N 1.408 121.023 119.600 0.025 0.000 2.063 302 M HA 0.657 5.139 4.480 0.003 0.000 0.348 302 M C -0.595 175.722 176.300 0.028 0.000 1.180 302 M CA -0.913 54.405 55.300 0.030 0.000 1.059 302 M CB 0.975 33.600 32.600 0.042 0.000 1.544 302 M HN 0.397 nan 8.290 nan 0.000 0.447 303 V N 6.576 126.499 119.914 0.015 0.000 2.372 303 V HA 0.111 4.232 4.120 0.003 0.000 0.261 303 V C 1.280 177.377 176.094 0.005 0.000 1.055 303 V CA -0.076 62.228 62.300 0.007 0.000 0.930 303 V CB -0.028 31.791 31.823 -0.006 0.000 1.031 303 V HN 0.978 nan 8.190 nan 0.000 0.479 304 E N 3.419 123.626 120.200 0.011 0.000 2.147 304 E HA -0.294 4.058 4.350 0.003 0.000 0.199 304 E C 2.140 178.731 176.600 -0.015 0.000 1.005 304 E CA 1.765 58.170 56.400 0.007 0.000 0.810 304 E CB 0.063 29.772 29.700 0.015 0.000 0.736 304 E HN 0.898 nan 8.360 nan 0.000 0.460 305 A N 0.707 123.507 122.820 -0.033 0.000 1.821 305 A HA -0.186 4.136 4.320 0.003 0.000 0.215 305 A C 2.420 179.989 177.584 -0.025 0.000 1.216 305 A CA 2.360 54.373 52.037 -0.041 0.000 0.615 305 A CB -1.284 17.681 19.000 -0.059 0.000 0.862 305 A HN 0.410 nan 8.150 nan 0.000 0.450 306 T N -2.056 112.486 114.554 -0.020 0.000 3.155 306 T HA 0.309 4.660 4.350 0.003 0.000 0.264 306 T C 0.888 175.585 174.700 -0.004 0.000 1.160 306 T CA 0.995 63.089 62.100 -0.011 0.000 1.075 306 T CB -1.029 67.835 68.868 -0.007 0.000 0.921 306 T HN 1.828 nan 8.240 nan 0.000 0.533 307 A N 0.605 123.423 122.820 -0.003 0.000 2.208 307 A HA -0.061 4.261 4.320 0.003 0.000 0.277 307 A C 0.196 177.784 177.584 0.007 0.000 1.377 307 A CA 1.281 53.320 52.037 0.003 0.000 0.758 307 A CB -2.117 16.884 19.000 0.002 0.000 1.122 307 A HN 0.846 nan 8.150 nan 0.000 0.350 308 M N -0.029 119.576 119.600 0.009 0.000 2.562 308 M HA 0.306 4.788 4.480 0.003 0.000 0.281 308 M C -0.380 175.930 176.300 0.016 0.000 1.195 308 M CA -0.349 54.958 55.300 0.012 0.000 0.888 308 M CB 2.022 34.628 32.600 0.010 0.000 1.731 308 M HN 0.387 nan 8.290 nan 0.000 0.493 309 T N 2.751 117.318 114.554 0.021 0.000 2.799 309 T HA 0.280 4.631 4.350 0.003 0.000 0.296 309 T C -0.122 174.590 174.700 0.020 0.000 0.947 309 T CA 0.114 62.229 62.100 0.025 0.000 1.141 309 T CB 0.149 69.038 68.868 0.035 0.000 0.891 309 T HN 0.587 nan 8.240 nan 0.000 0.533 310 T N 3.308 117.870 114.554 0.014 0.000 2.936 310 T HA 0.489 4.841 4.350 0.003 0.000 0.282 310 T C -0.122 174.587 174.700 0.015 0.000 1.003 310 T CA -0.804 61.304 62.100 0.014 0.000 1.005 310 T CB 1.458 70.332 68.868 0.010 0.000 1.097 310 T HN 0.581 nan 8.240 nan 0.000 0.532 311 Q N 0.773 120.592 119.800 0.031 0.000 3.147 311 Q HA 0.532 4.874 4.340 0.003 0.000 0.224 311 Q C -1.262 174.786 176.000 0.081 0.000 0.901 311 Q CA -0.527 55.304 55.803 0.046 0.000 0.729 311 Q CB 0.704 29.466 28.738 0.039 0.000 1.363 311 Q HN 0.846 nan 8.270 nan 0.000 0.467 312 A N 3.168 126.066 122.820 0.131 0.000 2.401 312 A HA 0.598 4.919 4.320 0.003 0.000 0.259 312 A C -0.323 177.460 177.584 0.332 0.000 1.103 312 A CA 0.013 52.194 52.037 0.241 0.000 0.789 312 A CB 0.509 19.664 19.000 0.258 0.000 1.035 312 A HN 0.784 nan 8.150 nan 0.000 0.491 313 R N 0.354 120.970 120.500 0.193 0.000 2.950 313 R HA 0.853 5.194 4.340 0.003 0.000 0.253 313 R C -0.483 175.573 176.300 -0.407 0.000 1.168 313 R CA -0.304 55.732 56.100 -0.106 0.000 1.014 313 R CB 2.172 32.412 30.300 -0.099 0.000 1.228 313 R HN 0.876 nan 8.270 nan 0.000 0.487 314 S N -0.960 114.364 115.700 -0.625 0.000 2.683 314 S HA 0.412 4.884 4.470 0.003 0.000 0.264 314 S C -1.940 172.247 174.600 -0.688 0.000 1.066 314 S CA -0.584 57.202 58.200 -0.689 0.000 0.846 314 S CB 1.241 63.846 63.200 -0.991 0.000 1.114 314 S HN 0.465 nan 8.310 nan 0.000 0.476 315 S N -0.044 115.208 115.700 -0.746 0.000 2.607 315 S HA 0.867 5.338 4.470 0.003 0.000 0.273 315 S C -2.448 171.616 174.600 -0.894 0.000 1.148 315 S CA -0.361 57.444 58.200 -0.658 0.000 0.833 315 S CB 1.221 64.210 63.200 -0.352 0.000 1.130 315 S HN 0.604 nan 8.310 nan 0.000 0.470 316 Y N 1.410 121.601 120.300 -0.181 0.000 2.332 316 Y HA 0.475 5.027 4.550 0.002 0.000 0.325 316 Y C -0.284 175.573 175.900 -0.072 0.000 1.054 316 Y CA -0.691 57.335 58.100 -0.124 0.000 1.119 316 Y CB 1.118 39.513 38.460 -0.108 0.000 1.168 316 Y HN 0.510 nan 8.280 nan 0.000 0.439 317 L N 2.273 123.519 121.223 0.039 0.000 2.421 317 L HA 0.475 4.817 4.340 0.003 0.000 0.263 317 L C 1.489 178.295 176.870 -0.107 0.000 1.122 317 L CA -0.430 54.377 54.840 -0.055 0.000 0.804 317 L CB 1.180 43.190 42.059 -0.082 0.000 1.150 317 L HN 0.890 nan 8.230 nan 0.000 0.457 318 A N 1.056 123.626 122.820 -0.417 0.000 1.958 318 A HA -0.223 4.099 4.320 0.003 0.000 0.221 318 A C 2.170 179.651 177.584 -0.173 0.000 1.178 318 A CA 2.345 54.058 52.037 -0.539 0.000 0.642 318 A CB -0.846 17.517 19.000 -1.062 0.000 0.816 318 A HN 0.878 nan 8.150 nan 0.000 0.453 319 S N -0.800 114.815 115.700 -0.142 0.000 2.547 319 S HA -0.052 4.419 4.470 0.003 0.000 0.235 319 S C 1.228 175.832 174.600 0.006 0.000 0.980 319 S CA 1.248 59.414 58.200 -0.056 0.000 0.941 319 S CB -0.103 63.065 63.200 -0.053 0.000 0.763 319 S HN 0.706 nan 8.310 nan 0.000 0.532 320 E N 0.635 120.854 120.200 0.032 0.000 2.476 320 E HA 0.321 4.673 4.350 0.003 0.000 0.199 320 E C 0.426 177.085 176.600 0.099 0.000 1.021 320 E CA -0.213 56.245 56.400 0.097 0.000 0.907 320 E CB 0.482 30.257 29.700 0.125 0.000 0.974 320 E HN 0.729 nan 8.360 nan 0.000 0.489 321 I N 0.655 121.260 120.570 0.058 0.000 2.304 321 I HA 0.177 4.349 4.170 0.003 0.000 0.291 321 I C -1.046 175.060 176.117 -0.017 0.000 1.018 321 I CA -0.858 60.444 61.300 0.003 0.000 1.260 321 I CB 0.513 38.538 38.000 0.042 0.000 1.390 321 I HN -0.218 nan 8.210 nan 0.000 0.475 322 L N 8.640 129.790 121.223 -0.121 0.000 2.342 322 L HA 0.199 4.540 4.340 0.003 0.000 0.285 322 L C -0.077 176.624 176.870 -0.283 0.000 1.095 322 L CA -0.040 54.630 54.840 -0.283 0.000 0.843 322 L CB -0.093 41.636 42.059 -0.549 0.000 1.201 322 L HN 0.706 nan 8.230 nan 0.000 0.445 323 W N 4.579 125.709 121.300 -0.283 0.000 2.170 323 W HA 0.350 5.012 4.660 0.003 0.000 0.336 323 W C 1.036 177.460 176.519 -0.159 0.000 1.283 323 W CA 0.720 57.963 57.345 -0.170 0.000 1.224 323 W CB 1.328 30.735 29.460 -0.089 0.000 1.132 323 W HN 0.792 nan 8.180 nan 0.000 0.571 324 G N 2.899 111.665 108.800 -0.057 0.000 2.198 324 G HA2 -0.289 3.673 3.960 0.003 0.000 0.260 324 G HA3 -0.289 3.673 3.960 0.003 0.000 0.260 324 G C -0.005 175.011 174.900 0.194 0.000 1.025 324 G CA 0.479 45.666 45.100 0.143 0.000 0.769 324 G HN 0.818 nan 8.290 nan 0.000 0.507 325 H N -1.532 117.422 119.070 -0.192 0.000 2.960 325 H HA 0.842 5.399 4.556 0.002 0.000 0.302 325 H C 0.330 175.385 175.328 -0.456 0.000 1.515 325 H CA -1.083 54.789 56.048 -0.294 0.000 1.431 325 H CB 1.617 31.195 29.762 -0.307 0.000 1.890 325 H HN 0.193 nan 8.280 nan 0.000 0.762 326 R N 0.047 120.206 120.500 -0.568 0.000 2.634 326 R HA 0.184 4.526 4.340 0.003 0.000 0.263 326 R C -1.768 174.062 176.300 -0.783 0.000 1.060 326 R CA -0.646 55.031 56.100 -0.704 0.000 0.898 326 R CB 1.574 31.385 30.300 -0.815 0.000 1.253 326 R HN 0.248 nan 8.270 nan 0.000 0.461 327 F N 1.670 121.425 119.950 -0.325 0.000 2.418 327 F HA 0.174 4.704 4.527 0.004 0.000 0.341 327 F C 1.004 176.766 175.800 -0.063 0.000 1.120 327 F CA 0.149 58.037 58.000 -0.187 0.000 1.232 327 F CB 0.722 39.620 39.000 -0.170 0.000 1.175 327 F HN 0.142 nan 8.300 nan 0.000 0.569 328 E N 3.732 124.080 120.200 0.247 0.000 2.316 328 E HA 0.171 4.523 4.350 0.003 0.000 0.275 328 E C -2.194 174.527 176.600 0.202 0.000 1.029 328 E CA -1.651 54.906 56.400 0.262 0.000 0.871 328 E CB 0.413 30.159 29.700 0.076 0.000 1.022 328 E HN 0.243 nan 8.360 nan 0.000 0.418 329 P HA -0.088 nan 4.420 nan 0.000 0.269 329 P C 0.326 177.558 177.300 -0.113 0.000 1.211 329 P CA 0.189 63.281 63.100 -0.013 0.000 0.781 329 P CB 0.600 32.287 31.700 -0.020 0.000 0.877 330 V N -0.095 119.585 119.914 -0.389 0.000 3.426 330 V HA 0.154 4.276 4.120 0.003 0.000 0.279 330 V C 0.222 175.897 176.094 -0.698 0.000 1.544 330 V CA 0.101 62.148 62.300 -0.421 0.000 1.017 330 V CB 0.285 31.957 31.823 -0.252 0.000 0.821 330 V HN 0.293 nan 8.190 nan 0.000 0.432 331 L N 1.458 122.223 121.223 -0.763 0.000 2.280 331 L HA 0.716 5.058 4.340 0.003 0.000 0.287 331 L C -1.234 175.257 176.870 -0.631 0.000 1.023 331 L CA -0.023 54.482 54.840 -0.558 0.000 0.819 331 L CB 0.912 42.758 42.059 -0.354 0.000 1.212 331 L HN 0.026 nan 8.230 nan 0.000 0.420 332 F N 2.427 122.399 119.950 0.037 0.000 2.563 332 F HA 0.444 4.972 4.527 0.002 0.000 0.316 332 F C 0.059 175.875 175.800 0.026 0.000 1.076 332 F CA -0.847 57.171 58.000 0.030 0.000 0.921 332 F CB 1.675 40.675 39.000 0.001 0.000 1.209 332 F HN 0.415 nan 8.300 nan 0.000 0.462 333 E N 2.364 122.640 120.200 0.126 0.000 2.046 333 E HA 0.162 4.514 4.350 0.003 0.000 0.279 333 E C -0.226 176.309 176.600 -0.109 0.000 0.989 333 E CA -0.261 56.027 56.400 -0.187 0.000 0.798 333 E CB 0.598 30.070 29.700 -0.381 0.000 1.086 333 E HN 0.818 nan 8.360 nan 0.000 0.399 334 E N 3.930 124.075 120.200 -0.093 0.000 2.296 334 E HA 0.094 4.445 4.350 0.003 0.000 0.196 334 E C -0.766 175.786 176.600 -0.081 0.000 1.143 334 E CA -0.560 55.809 56.400 -0.053 0.000 1.145 334 E CB -0.288 29.407 29.700 -0.010 0.000 1.215 334 E HN 0.297 nan 8.360 nan 0.000 0.447 335 K N 1.776 122.095 120.400 -0.135 0.000 6.739 335 K HA -0.226 4.096 4.320 0.003 0.000 0.734 335 K C -0.499 176.044 176.600 -0.094 0.000 2.222 335 K CA 0.880 57.095 56.287 -0.119 0.000 1.670 335 K CB -1.312 31.147 32.500 -0.068 0.000 1.867 335 K HN 0.568 nan 8.250 nan 0.000 0.308 336 N N 0.591 119.227 118.700 -0.108 0.000 2.926 336 N HA -0.197 4.545 4.740 0.003 0.000 0.249 336 N C -0.639 174.855 175.510 -0.025 0.000 1.100 336 N CA 1.424 54.445 53.050 -0.047 0.000 0.777 336 N CB -0.707 37.770 38.487 -0.018 0.000 1.112 336 N HN 0.802 nan 8.380 nan 0.000 0.552 337 Q N -0.986 118.762 119.800 -0.086 0.000 2.964 337 Q HA 0.086 4.428 4.340 0.003 0.000 0.215 337 Q C -1.909 174.040 176.000 -0.084 0.000 1.019 337 Q CA -0.468 55.343 55.803 0.012 0.000 0.990 337 Q CB 0.467 29.237 28.738 0.053 0.000 2.131 337 Q HN 0.156 nan 8.270 nan 0.000 0.522 338 Y N 1.641 121.989 120.300 0.080 0.000 2.419 338 Y HA 0.551 5.103 4.550 0.003 0.000 0.328 338 Y C 0.139 176.068 175.900 0.048 0.000 1.162 338 Y CA -0.147 57.981 58.100 0.047 0.000 1.174 338 Y CB 1.536 40.003 38.460 0.012 0.000 1.228 338 Y HN 0.512 nan 8.280 nan 0.000 0.473 339 K N -0.312 120.202 120.400 0.190 0.000 2.385 339 K HA 0.861 5.183 4.320 0.003 0.000 0.248 339 K C -2.006 174.619 176.600 0.041 0.000 0.955 339 K CA -0.992 55.370 56.287 0.125 0.000 0.816 339 K CB 2.052 34.640 32.500 0.147 0.000 1.250 339 K HN 0.348 nan 8.250 nan 0.000 0.434 340 V N 2.007 121.908 119.914 -0.023 0.000 2.340 340 V HA 0.083 4.204 4.120 0.003 0.000 0.277 340 V C -1.009 175.113 176.094 0.047 0.000 1.017 340 V CA -0.658 61.570 62.300 -0.121 0.000 0.820 340 V CB 0.839 32.448 31.823 -0.357 0.000 1.028 340 V HN 0.938 nan 8.190 nan 0.000 0.436 341 D N 3.012 123.452 120.400 0.065 0.000 2.489 341 D HA 0.043 4.685 4.640 0.003 0.000 0.237 341 D C 0.770 177.133 176.300 0.106 0.000 1.212 341 D CA 0.089 54.159 54.000 0.116 0.000 1.058 341 D CB 0.051 40.942 40.800 0.150 0.000 1.098 341 D HN 0.530 nan 8.370 nan 0.000 0.509 342 Y N 1.072 121.420 120.300 0.080 0.000 2.797 342 Y HA -0.143 4.408 4.550 0.003 0.000 0.307 342 Y C 2.152 178.167 175.900 0.191 0.000 1.168 342 Y CA 0.710 58.890 58.100 0.133 0.000 1.388 342 Y CB -0.144 38.361 38.460 0.074 0.000 0.985 342 Y HN 0.376 nan 8.280 nan 0.000 0.545 343 S N -2.748 113.105 115.700 0.255 0.000 2.486 343 S HA -0.047 4.425 4.470 0.003 0.000 0.220 343 S C 1.143 175.976 174.600 0.388 0.000 1.011 343 S CA 0.376 58.730 58.200 0.256 0.000 0.921 343 S CB -0.293 63.006 63.200 0.164 0.000 0.785 343 S HN 0.624 nan 8.310 nan 0.000 0.517 344 H N -0.413 118.803 119.070 0.242 0.000 2.526 344 H HA 0.286 4.844 4.556 0.004 0.000 0.274 344 H C 1.159 176.644 175.328 0.263 0.000 0.999 344 H CA -0.319 55.869 56.048 0.234 0.000 1.157 344 H CB 0.003 29.893 29.762 0.213 0.000 1.407 344 H HN 0.316 nan 8.280 nan 0.000 0.568 345 F N 1.387 121.499 119.950 0.270 0.000 2.043 345 F HA -0.288 4.240 4.527 0.003 0.000 0.297 345 F C 1.859 177.863 175.800 0.340 0.000 1.121 345 F CA 1.836 59.967 58.000 0.218 0.000 1.199 345 F CB -0.144 39.044 39.000 0.313 0.000 0.968 345 F HN 0.353 nan 8.300 nan 0.000 0.478 346 H N -1.056 118.230 119.070 0.360 0.000 2.524 346 H HA 0.169 4.727 4.556 0.003 0.000 0.280 346 H C 0.006 175.511 175.328 0.295 0.000 1.018 346 H CA -0.273 55.981 56.048 0.344 0.000 1.165 346 H CB -0.052 29.941 29.762 0.386 0.000 1.411 346 H HN 0.125 nan 8.280 nan 0.000 0.569 347 K N 2.384 123.004 120.400 0.367 0.000 2.258 347 K HA 0.127 4.449 4.320 0.003 0.000 0.284 347 K C 0.494 177.187 176.600 0.154 0.000 1.051 347 K CA -0.233 56.182 56.287 0.215 0.000 0.923 347 K CB 1.350 33.917 32.500 0.111 0.000 1.046 347 K HN 0.191 nan 8.250 nan 0.000 0.474 348 T N -0.696 113.887 114.554 0.048 0.000 2.844 348 T HA 0.610 4.962 4.350 0.003 0.000 0.274 348 T C -0.923 173.726 174.700 -0.086 0.000 0.991 348 T CA -0.799 61.221 62.100 -0.133 0.000 0.983 348 T CB 0.690 69.477 68.868 -0.136 0.000 1.310 348 T HN 0.588 nan 8.240 nan 0.000 0.596 349 Y N -2.351 117.745 120.300 -0.341 0.000 2.393 349 Y HA 0.521 5.072 4.550 0.002 0.000 0.320 349 Y C -0.972 174.657 175.900 -0.451 0.000 1.241 349 Y CA -1.310 56.571 58.100 -0.365 0.000 1.122 349 Y CB -0.002 38.346 38.460 -0.186 0.000 1.322 349 Y HN 0.805 nan 8.280 nan 0.000 0.441 350 E N 2.293 122.330 120.200 -0.272 0.000 2.437 350 E HA 0.373 4.725 4.350 0.003 0.000 0.263 350 E C -0.846 175.804 176.600 0.083 0.000 1.030 350 E CA 0.086 56.412 56.400 -0.125 0.000 0.934 350 E CB 1.296 30.982 29.700 -0.024 0.000 0.943 350 E HN 0.511 nan 8.360 nan 0.000 0.444 351 V N 4.484 124.449 119.914 0.086 0.000 2.462 351 V HA 0.077 4.199 4.120 0.003 0.000 0.257 351 V C -1.599 174.552 176.094 0.094 0.000 0.944 351 V CA -0.976 61.381 62.300 0.095 0.000 0.903 351 V CB 0.963 32.817 31.823 0.052 0.000 1.128 351 V HN 0.636 nan 8.190 nan 0.000 0.486 352 P HA -0.196 nan 4.420 nan 0.000 0.219 352 P C 1.341 178.687 177.300 0.077 0.000 1.144 352 P CA 1.668 64.818 63.100 0.083 0.000 0.806 352 P CB 0.188 31.924 31.700 0.062 0.000 0.771 353 S N -2.368 113.372 115.700 0.067 0.000 2.720 353 S HA 0.044 4.516 4.470 0.003 0.000 0.222 353 S C 0.692 175.332 174.600 0.067 0.000 0.958 353 S CA -0.181 58.054 58.200 0.058 0.000 0.943 353 S CB -1.207 62.020 63.200 0.045 0.000 0.779 353 S HN 0.021 nan 8.310 nan 0.000 0.526 354 T N 4.815 119.424 114.554 0.092 0.000 2.771 354 T HA 0.402 4.754 4.350 0.003 0.000 0.291 354 T C -2.567 172.247 174.700 0.191 0.000 0.954 354 T CA -1.113 61.057 62.100 0.116 0.000 1.045 354 T CB 0.952 69.887 68.868 0.112 0.000 0.917 354 T HN 0.148 nan 8.240 nan 0.000 0.484 355 P HA 0.131 nan 4.420 nan 0.000 0.264 355 P C 0.535 178.049 177.300 0.357 0.000 1.183 355 P CA -0.010 63.212 63.100 0.204 0.000 0.763 355 P CB 0.561 32.359 31.700 0.163 0.000 0.807 356 R N 1.223 121.813 120.500 0.150 0.000 2.312 356 R HA 0.107 4.448 4.340 0.003 0.000 0.205 356 R C 0.719 176.892 176.300 -0.211 0.000 0.904 356 R CA 0.097 56.146 56.100 -0.085 0.000 1.052 356 R CB -0.282 29.933 30.300 -0.142 0.000 1.014 356 R HN 0.600 nan 8.270 nan 0.000 0.503 357 C N 0.072 119.361 119.300 -0.018 0.000 2.347 357 C HA 0.602 5.064 4.460 0.003 0.000 0.366 357 C C 1.274 176.297 174.990 0.056 0.000 1.241 357 C CA -1.315 57.676 59.018 -0.045 0.000 2.360 357 C CB 1.265 28.994 27.740 -0.017 0.000 2.290 357 C HN 0.329 nan 8.230 nan 0.000 0.587 358 S N 0.988 116.686 115.700 -0.004 0.000 2.593 358 S HA 0.465 4.937 4.470 0.003 0.000 0.269 358 S C 1.041 175.619 174.600 -0.037 0.000 1.334 358 S CA 0.062 58.284 58.200 0.036 0.000 1.015 358 S CB 0.890 64.045 63.200 -0.075 0.000 0.912 358 S HN 1.786 nan 8.310 nan 0.000 0.541 359 A N 1.700 124.479 122.820 -0.068 0.000 2.019 359 A HA -0.091 4.231 4.320 0.003 0.000 0.219 359 A C 2.052 179.361 177.584 -0.458 0.000 1.164 359 A CA 1.904 53.859 52.037 -0.136 0.000 0.644 359 A CB -0.904 18.085 19.000 -0.019 0.000 0.805 359 A HN 0.993 nan 8.150 nan 0.000 0.449 360 K N 0.383 120.207 120.400 -0.959 0.000 2.097 360 K HA -0.135 4.187 4.320 0.003 0.000 0.205 360 K C 1.086 177.411 176.600 -0.458 0.000 1.050 360 K CA 2.046 57.521 56.287 -1.354 0.000 0.938 360 K CB -0.247 31.533 32.500 -1.200 0.000 0.718 360 K HN 0.384 nan 8.250 nan 0.000 0.442 361 D N 0.494 120.727 120.400 -0.279 0.000 2.183 361 D HA -0.087 4.555 4.640 0.003 0.000 0.205 361 D C 1.959 178.218 176.300 -0.067 0.000 0.962 361 D CA 0.741 54.661 54.000 -0.132 0.000 0.849 361 D CB -0.145 40.598 40.800 -0.096 0.000 0.978 361 D HN 0.198 nan 8.370 nan 0.000 0.488 362 L N 0.976 122.166 121.223 -0.055 0.000 2.081 362 L HA -0.181 4.161 4.340 0.003 0.000 0.212 362 L C 2.399 179.293 176.870 0.041 0.000 1.080 362 L CA 1.078 55.922 54.840 0.007 0.000 0.754 362 L CB -0.031 42.042 42.059 0.024 0.000 0.893 362 L HN -0.072 nan 8.230 nan 0.000 0.433 363 V N -0.517 119.419 119.914 0.038 0.000 2.407 363 V HA -0.227 3.895 4.120 0.003 0.000 0.245 363 V C 2.220 178.384 176.094 0.116 0.000 1.041 363 V CA 1.784 64.157 62.300 0.122 0.000 1.040 363 V CB -0.119 31.812 31.823 0.179 0.000 0.671 363 V HN 0.519 nan 8.190 nan 0.000 0.455 364 E N 0.383 120.582 120.200 -0.002 0.000 2.097 364 E HA -0.253 4.099 4.350 0.003 0.000 0.196 364 E C 2.008 178.634 176.600 0.043 0.000 1.000 364 E CA 1.742 58.100 56.400 -0.070 0.000 0.804 364 E CB -0.255 29.393 29.700 -0.086 0.000 0.740 364 E HN 0.608 nan 8.360 nan 0.000 0.454 365 N N 1.049 119.785 118.700 0.060 0.000 2.084 365 N HA -0.176 4.565 4.740 0.003 0.000 0.190 365 N C 1.627 177.221 175.510 0.141 0.000 1.030 365 N CA 1.047 54.145 53.050 0.080 0.000 0.849 365 N CB -0.369 38.147 38.487 0.049 0.000 1.012 365 N HN -0.012 nan 8.380 nan 0.000 0.423 366 K N 0.613 121.115 120.400 0.171 0.000 2.189 366 K HA -0.122 4.200 4.320 0.003 0.000 0.207 366 K C 1.597 178.314 176.600 0.195 0.000 1.046 366 K CA 1.065 57.455 56.287 0.171 0.000 0.928 366 K CB -0.554 32.056 32.500 0.183 0.000 0.720 366 K HN 0.057 nan 8.250 nan 0.000 0.458 367 F N 0.586 120.548 119.950 0.019 0.000 2.075 367 F HA -0.092 4.437 4.527 0.003 0.000 0.297 367 F C 1.972 177.779 175.800 0.013 0.000 1.113 367 F CA 1.290 59.301 58.000 0.018 0.000 1.218 367 F CB -0.605 38.407 39.000 0.021 0.000 0.984 367 F HN -0.052 nan 8.300 nan 0.000 0.472 368 L N -0.658 120.685 121.223 0.200 0.000 2.012 368 L HA -0.167 4.175 4.340 0.003 0.000 0.210 368 L C 1.305 178.210 176.870 0.059 0.000 1.073 368 L CA 0.761 55.664 54.840 0.106 0.000 0.748 368 L CB -0.917 41.191 42.059 0.082 0.000 0.891 368 L HN 0.092 nan 8.230 nan 0.000 0.431 369 L N -0.330 120.925 121.223 0.054 0.000 2.423 369 L HA 0.122 4.463 4.340 0.003 0.000 0.249 369 L C 0.603 177.474 176.870 0.002 0.000 1.276 369 L CA 0.774 55.630 54.840 0.026 0.000 1.199 369 L CB 0.175 42.250 42.059 0.028 0.000 1.407 369 L HN 0.192 nan 8.230 nan 0.000 0.410 370 S N 0.711 116.402 115.700 -0.016 0.000 1.409 370 S HA -0.078 4.394 4.470 0.003 0.000 0.128 370 S C 0.826 175.390 174.600 -0.060 0.000 0.536 370 S CA 0.401 58.564 58.200 -0.061 0.000 1.628 370 S CB -0.866 62.257 63.200 -0.128 0.000 0.870 370 S HN 0.696 nan 8.310 nan 0.000 0.292 371 N N 0.206 118.890 118.700 -0.026 0.000 2.219 371 N HA 0.328 5.069 4.740 0.003 0.000 0.238 371 N C 0.304 175.821 175.510 0.012 0.000 1.061 371 N CA 0.433 53.483 53.050 -0.001 0.000 1.162 371 N CB 0.536 39.056 38.487 0.054 0.000 1.518 371 N HN 0.295 nan 8.380 nan 0.000 0.609 372 S N 0.000 115.718 115.700 0.030 0.000 2.498 372 S HA 0.000 4.472 4.470 0.003 0.000 0.327 372 S CA 0.000 58.214 58.200 0.024 0.000 1.107 372 S CB 0.000 63.218 63.200 0.030 0.000 0.593 372 S HN 0.000 nan 8.310 nan 0.000 0.517