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 3lnk_1_A DATA FIRST_RESID 57 DATA SEQUENCE RGSFVEMVDN LRGKSGQGYY VEMTVGSPPQ TLNILVDTGS SNFAVGAAPH DATA SEQUENCE PFLHRYYQRQ LSSTYRDLRK GVYVPYTQGK WEGELGTDLV SIPHGPNVTV DATA SEQUENCE RANIAAITES DKFFINGSNW EGILGLAYAE IARPDDSLEP FFDSLVKQTH DATA SEQUENCE VPNLFSLQLc GAGFPLNQSE VLASVGGSMI IGGIDHSLYT GSLWYTPIRR DATA SEQUENCE EWYYEVIIVR VEINGQDLKM DcKEYNYDKS IVDSGTTNLR LPKKVFEAAV DATA SEQUENCE KSIKAASSTE KFPDGFWLGE QLVcWQAGTT PWNIFPVISL YLMGEVTNQS DATA SEQUENCE FRITILPQQY LRPVEDXXXS QDDcYKFAIS QSSTGTVMGA VIMEGFYVVF DATA SEQUENCE DRARKRIGFA VSAcHVHDEF RTAAVEGPFV TLDMEDcGYN 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 57 R HA 0.000 nan 4.340 nan 0.000 0.208 57 R C 0.000 176.335 176.300 0.059 0.000 0.893 57 R CA 0.000 56.100 56.100 0.001 0.000 0.921 57 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 58 G N 0.136 108.957 108.800 0.035 0.000 2.377 58 G HA2 0.391 4.356 3.960 0.008 0.000 0.316 58 G HA3 0.391 4.356 3.960 0.008 0.000 0.316 58 G C -0.008 174.908 174.900 0.027 0.000 1.115 58 G CA -0.467 44.670 45.100 0.061 0.000 0.952 58 G HN 0.454 nan 8.290 nan 0.000 0.441 59 S N 1.554 117.259 115.700 0.009 0.000 2.540 59 S HA 0.196 4.671 4.470 0.008 0.000 0.218 59 S C -0.083 174.210 174.600 -0.511 0.000 0.977 59 S CA -0.134 57.916 58.200 -0.249 0.000 0.918 59 S CB -0.011 62.983 63.200 -0.344 0.000 0.806 59 S HN 0.524 nan 8.310 nan 0.000 0.496 60 F N 0.488 120.472 119.950 0.056 0.000 2.597 60 F HA 0.338 4.870 4.527 0.008 0.000 0.336 60 F C 1.152 176.981 175.800 0.049 0.000 1.432 60 F CA -0.561 57.474 58.000 0.059 0.000 1.120 60 F CB 0.015 39.061 39.000 0.076 0.000 1.253 60 F HN -0.140 nan 8.300 nan 0.000 0.546 61 V N -0.241 119.742 119.914 0.115 0.000 2.380 61 V HA -0.295 3.830 4.120 0.008 0.000 0.251 61 V C 2.112 178.268 176.094 0.103 0.000 1.063 61 V CA 2.051 64.402 62.300 0.085 0.000 1.055 61 V CB -0.349 31.497 31.823 0.039 0.000 0.657 61 V HN 0.557 nan 8.190 nan 0.000 0.455 62 E N -0.507 119.769 120.200 0.126 0.000 2.204 62 E HA -0.183 4.172 4.350 0.008 0.000 0.195 62 E C 2.047 178.748 176.600 0.168 0.000 0.990 62 E CA 1.346 57.832 56.400 0.144 0.000 0.821 62 E CB -0.116 29.666 29.700 0.138 0.000 0.750 62 E HN 0.599 nan 8.360 nan 0.000 0.477 63 M N 0.069 119.773 119.600 0.174 0.000 2.461 63 M HA 0.074 4.558 4.480 0.008 0.000 0.255 63 M C 0.429 176.791 176.300 0.103 0.000 1.137 63 M CA -0.048 55.342 55.300 0.150 0.000 1.086 63 M CB 1.023 33.712 32.600 0.149 0.000 1.356 63 M HN -0.199 nan 8.290 nan 0.000 0.487 64 V N 2.820 122.792 119.914 0.097 0.000 2.673 64 V HA -0.086 4.039 4.120 0.008 0.000 0.303 64 V C 0.182 176.282 176.094 0.010 0.000 1.046 64 V CA 0.691 63.020 62.300 0.050 0.000 1.126 64 V CB 0.296 32.146 31.823 0.044 0.000 0.934 64 V HN 0.554 nan 8.190 nan 0.000 0.487 65 D N 2.654 123.047 120.400 -0.013 0.000 2.981 65 D HA -0.170 4.475 4.640 0.008 0.000 0.223 65 D C 0.870 177.130 176.300 -0.066 0.000 1.151 65 D CA 1.228 55.204 54.000 -0.040 0.000 0.827 65 D CB -1.157 39.617 40.800 -0.044 0.000 1.101 65 D HN 0.913 nan 8.370 nan 0.000 0.426 66 N N 0.062 118.738 118.700 -0.039 0.000 2.336 66 N HA -0.009 4.736 4.740 0.008 0.000 0.189 66 N C 0.453 175.937 175.510 -0.044 0.000 1.113 66 N CA 0.156 53.181 53.050 -0.042 0.000 0.858 66 N CB 0.190 38.712 38.487 0.058 0.000 0.970 66 N HN 0.343 nan 8.380 nan 0.000 0.471 67 L N 0.030 121.215 121.223 -0.062 0.000 2.352 67 L HA 0.554 4.899 4.340 0.008 0.000 0.269 67 L C 0.427 177.199 176.870 -0.163 0.000 1.034 67 L CA -0.872 53.908 54.840 -0.099 0.000 0.806 67 L CB 1.469 43.502 42.059 -0.043 0.000 1.244 67 L HN -0.055 nan 8.230 nan 0.000 0.447 68 R N -0.127 120.137 120.500 -0.394 0.000 2.799 68 R HA 0.797 5.141 4.340 0.008 0.000 0.270 68 R C -0.566 175.389 176.300 -0.575 0.000 1.010 68 R CA -0.423 55.398 56.100 -0.466 0.000 0.916 68 R CB 2.321 32.281 30.300 -0.566 0.000 1.228 68 R HN 0.866 nan 8.270 nan 0.000 0.469 69 G N 0.900 109.511 108.800 -0.314 0.000 2.318 69 G HA2 -0.019 3.946 3.960 0.008 0.000 0.367 69 G HA3 -0.019 3.946 3.960 0.008 0.000 0.367 69 G C -1.745 172.807 174.900 -0.580 0.000 1.260 69 G CA -0.452 44.467 45.100 -0.302 0.000 1.055 69 G HN 0.682 nan 8.290 nan 0.000 0.484 70 K N -2.256 117.662 120.400 -0.803 0.000 2.578 70 K HA 0.710 5.035 4.320 0.008 0.000 0.287 70 K C 1.282 177.541 176.600 -0.568 0.000 1.010 70 K CA 0.087 55.963 56.287 -0.685 0.000 0.889 70 K CB 1.204 33.561 32.500 -0.237 0.000 1.514 70 K HN 1.308 nan 8.250 nan 0.000 0.424 71 S N -0.070 115.538 115.700 -0.154 0.000 2.370 71 S HA -0.148 4.327 4.470 0.008 0.000 0.226 71 S C 1.907 176.511 174.600 0.007 0.000 1.033 71 S CA 1.437 59.666 58.200 0.047 0.000 1.011 71 S CB -1.006 62.278 63.200 0.140 0.000 0.852 71 S HN 0.819 nan 8.310 nan 0.000 0.457 72 G N 0.458 109.250 108.800 -0.014 0.000 2.471 72 G HA2 0.005 3.969 3.960 0.008 0.000 0.219 72 G HA3 0.005 3.969 3.960 0.008 0.000 0.219 72 G C 1.400 176.305 174.900 0.009 0.000 1.125 72 G CA 0.501 45.602 45.100 0.003 0.000 0.775 72 G HN 0.662 nan 8.290 nan 0.000 0.548 73 Q N -0.920 118.880 119.800 0.001 0.000 2.164 73 Q HA 0.379 4.724 4.340 0.008 0.000 0.226 73 Q C 0.733 176.878 176.000 0.242 0.000 0.813 73 Q CA 0.167 56.020 55.803 0.083 0.000 0.978 73 Q CB 1.762 30.519 28.738 0.031 0.000 1.149 73 Q HN 0.430 nan 8.270 nan 0.000 0.489 74 G N 0.830 109.668 108.800 0.062 0.000 2.663 74 G HA2 -0.223 3.741 3.960 0.008 0.000 0.686 74 G HA3 -0.223 3.741 3.960 0.008 0.000 0.686 74 G C -1.364 173.485 174.900 -0.085 0.000 1.246 74 G CA -0.962 44.155 45.100 0.029 0.000 0.795 74 G HN 0.130 nan 8.290 nan 0.000 0.627 75 Y N 0.358 120.667 120.300 0.014 0.000 2.342 75 Y HA 0.670 5.225 4.550 0.008 0.000 0.334 75 Y C 0.744 176.625 175.900 -0.031 0.000 1.067 75 Y CA -0.064 58.017 58.100 -0.033 0.000 1.128 75 Y CB 1.730 40.146 38.460 -0.073 0.000 1.200 75 Y HN 0.798 nan 8.280 nan 0.000 0.464 76 Y N 0.257 120.609 120.300 0.087 0.000 2.576 76 Y HA 0.819 5.374 4.550 0.008 0.000 0.346 76 Y C -1.757 174.170 175.900 0.044 0.000 1.018 76 Y CA -1.687 56.421 58.100 0.012 0.000 1.050 76 Y CB 0.942 39.436 38.460 0.057 0.000 1.280 76 Y HN 0.400 nan 8.280 nan 0.000 0.474 77 V N 1.780 121.807 119.914 0.187 0.000 2.769 77 V HA 0.400 4.524 4.120 0.008 0.000 0.312 77 V C -0.711 175.491 176.094 0.181 0.000 1.061 77 V CA -0.829 61.542 62.300 0.117 0.000 0.931 77 V CB 1.793 33.628 31.823 0.019 0.000 1.010 77 V HN 0.985 nan 8.190 nan 0.000 0.433 78 E N 5.020 125.327 120.200 0.178 0.000 2.331 78 E HA 0.503 4.858 4.350 0.008 0.000 0.272 78 E C -0.850 175.791 176.600 0.068 0.000 1.036 78 E CA -0.264 56.231 56.400 0.159 0.000 0.864 78 E CB 0.960 30.779 29.700 0.197 0.000 1.035 78 E HN 0.674 nan 8.360 nan 0.000 0.408 79 M N 1.723 121.345 119.600 0.037 0.000 2.631 79 M HA 0.334 4.819 4.480 0.008 0.000 0.288 79 M C -0.727 175.573 176.300 0.000 0.000 1.260 79 M CA -0.952 54.337 55.300 -0.018 0.000 0.842 79 M CB 2.486 35.043 32.600 -0.072 0.000 1.743 79 M HN 0.565 nan 8.290 nan 0.000 0.461 80 T N -0.392 114.156 114.554 -0.011 0.000 2.876 80 T HA 0.816 5.171 4.350 0.008 0.000 0.289 80 T C -0.757 173.943 174.700 0.001 0.000 1.014 80 T CA -0.791 61.307 62.100 -0.002 0.000 0.986 80 T CB 1.578 70.446 68.868 0.001 0.000 1.021 80 T HN 0.704 nan 8.240 nan 0.000 0.458 81 V N -0.783 119.117 119.914 -0.024 0.000 2.735 81 V HA 0.992 5.117 4.120 0.008 0.000 0.310 81 V C 0.464 176.567 176.094 0.016 0.000 1.061 81 V CA 0.172 62.436 62.300 -0.059 0.000 0.913 81 V CB 0.623 32.251 31.823 -0.325 0.000 1.005 81 V HN 2.053 nan 8.190 nan 0.000 0.428 82 G N 3.094 111.947 108.800 0.089 0.000 2.757 82 G HA2 0.116 4.080 3.960 0.008 0.000 0.638 82 G HA3 0.116 4.080 3.960 0.008 0.000 0.638 82 G C -0.386 174.580 174.900 0.111 0.000 1.344 82 G CA -0.296 44.903 45.100 0.166 0.000 0.855 82 G HN 1.841 nan 8.290 nan 0.000 0.537 83 S N 2.424 118.191 115.700 0.112 0.000 2.756 83 S HA 0.674 5.149 4.470 0.008 0.000 0.303 83 S C -2.245 172.395 174.600 0.067 0.000 1.135 83 S CA -0.586 57.660 58.200 0.076 0.000 1.066 83 S CB 2.640 65.883 63.200 0.070 0.000 1.008 83 S HN 0.793 nan 8.310 nan 0.000 0.482 84 P HA 0.288 nan 4.420 nan 0.000 0.272 84 P C -2.840 174.487 177.300 0.046 0.000 1.230 84 P CA -1.616 61.508 63.100 0.040 0.000 0.788 84 P CB -0.643 31.073 31.700 0.028 0.000 0.949 85 P HA 0.085 nan 4.420 nan 0.000 0.268 85 P C -0.590 176.728 177.300 0.030 0.000 1.204 85 P CA 0.472 63.593 63.100 0.034 0.000 0.768 85 P CB 0.397 32.110 31.700 0.021 0.000 0.842 86 Q N 1.326 121.146 119.800 0.034 0.000 2.347 86 Q HA 0.279 4.624 4.340 0.008 0.000 0.262 86 Q C -0.226 175.777 176.000 0.005 0.000 0.980 86 Q CA -0.421 55.397 55.803 0.024 0.000 0.867 86 Q CB 1.081 29.857 28.738 0.062 0.000 1.242 86 Q HN 0.365 nan 8.270 nan 0.000 0.453 87 T N 3.823 118.379 114.554 0.003 0.000 2.851 87 T HA 0.420 4.774 4.350 0.008 0.000 0.298 87 T C -0.151 174.546 174.700 -0.005 0.000 0.977 87 T CA 0.007 62.112 62.100 0.007 0.000 1.126 87 T CB 0.252 69.133 68.868 0.022 0.000 0.916 87 T HN 0.340 nan 8.240 nan 0.000 0.529 88 L N 3.165 124.391 121.223 0.004 0.000 2.424 88 L HA 0.492 4.837 4.340 0.008 0.000 0.258 88 L C -0.363 176.527 176.870 0.034 0.000 0.995 88 L CA -1.276 53.560 54.840 -0.007 0.000 0.821 88 L CB 2.121 44.171 42.059 -0.014 0.000 1.383 88 L HN 0.441 nan 8.230 nan 0.000 0.410 89 N N 2.530 121.240 118.700 0.017 0.000 2.455 89 N HA 0.520 5.265 4.740 0.008 0.000 0.280 89 N C -1.038 174.532 175.510 0.101 0.000 1.055 89 N CA -0.329 52.758 53.050 0.061 0.000 0.961 89 N CB 1.909 40.303 38.487 -0.157 0.000 1.121 89 N HN 0.300 nan 8.380 nan 0.000 0.476 90 I N 2.626 123.287 120.570 0.152 0.000 2.418 90 I HA 0.217 4.391 4.170 0.008 0.000 0.287 90 I C 0.050 176.158 176.117 -0.015 0.000 1.008 90 I CA -0.914 60.439 61.300 0.089 0.000 1.104 90 I CB 1.460 39.515 38.000 0.091 0.000 1.264 90 I HN 0.293 nan 8.210 nan 0.000 0.438 91 L N 7.752 128.789 121.223 -0.311 0.000 2.513 91 L HA 0.116 4.460 4.340 0.008 0.000 0.272 91 L C -0.165 176.526 176.870 -0.298 0.000 1.187 91 L CA 0.442 54.927 54.840 -0.592 0.000 0.895 91 L CB 0.622 41.844 42.059 -1.395 0.000 1.147 91 L HN 0.340 nan 8.230 nan 0.000 0.483 92 V N 5.310 125.107 119.914 -0.194 0.000 2.389 92 V HA 0.208 4.333 4.120 0.008 0.000 0.264 92 V C -0.252 175.744 176.094 -0.163 0.000 1.049 92 V CA -0.239 61.960 62.300 -0.168 0.000 0.932 92 V CB 0.768 32.514 31.823 -0.128 0.000 1.011 92 V HN 0.774 nan 8.190 nan 0.000 0.475 93 D N 3.394 123.700 120.400 -0.158 0.000 2.420 93 D HA 0.214 4.859 4.640 0.008 0.000 0.255 93 D C 1.155 177.417 176.300 -0.063 0.000 1.185 93 D CA -0.206 53.736 54.000 -0.097 0.000 0.904 93 D CB 1.718 42.477 40.800 -0.069 0.000 1.102 93 D HN 0.581 nan 8.370 nan 0.000 0.534 94 T N -0.227 114.293 114.554 -0.056 0.000 3.160 94 T HA 0.113 4.468 4.350 0.008 0.000 0.257 94 T C 1.509 176.330 174.700 0.202 0.000 1.147 94 T CA 0.387 62.504 62.100 0.027 0.000 1.064 94 T CB 0.156 68.937 68.868 -0.145 0.000 0.949 94 T HN 0.284 nan 8.240 nan 0.000 0.526 95 G N 0.795 109.684 108.800 0.149 0.000 3.189 95 G HA2 0.437 4.401 3.960 0.008 0.000 0.225 95 G HA3 0.437 4.401 3.960 0.008 0.000 0.225 95 G C 0.305 175.343 174.900 0.230 0.000 1.159 95 G CA 0.122 45.354 45.100 0.219 0.000 0.763 95 G HN 0.785 nan 8.290 nan 0.000 0.549 96 S N -2.036 113.751 115.700 0.145 0.000 2.671 96 S HA 0.647 5.121 4.470 0.008 0.000 0.277 96 S C -0.117 174.527 174.600 0.074 0.000 1.165 96 S CA -0.302 57.978 58.200 0.133 0.000 0.822 96 S CB 1.791 65.153 63.200 0.271 0.000 1.150 96 S HN -0.073 nan 8.310 nan 0.000 0.479 97 S N 0.213 115.959 115.700 0.077 0.000 2.900 97 S HA 0.390 4.865 4.470 0.008 0.000 0.253 97 S C -0.572 174.110 174.600 0.137 0.000 1.029 97 S CA -0.448 57.794 58.200 0.071 0.000 1.096 97 S CB -0.364 62.850 63.200 0.023 0.000 1.067 97 S HN 0.680 nan 8.310 nan 0.000 0.610 98 N N 1.140 119.957 118.700 0.195 0.000 2.405 98 N HA 0.498 5.243 4.740 0.008 0.000 0.299 98 N C -1.314 174.380 175.510 0.307 0.000 1.075 98 N CA -0.465 52.739 53.050 0.258 0.000 0.884 98 N CB 1.118 39.798 38.487 0.322 0.000 1.194 98 N HN 0.277 nan 8.380 nan 0.000 0.491 99 F N 1.871 121.889 119.950 0.114 0.000 2.385 99 F HA 0.695 5.227 4.527 0.008 0.000 0.360 99 F C -0.548 175.253 175.800 0.001 0.000 1.122 99 F CA -0.619 57.403 58.000 0.037 0.000 1.090 99 F CB 0.391 39.415 39.000 0.040 0.000 1.150 99 F HN 0.464 nan 8.300 nan 0.000 0.472 100 A N 5.924 128.513 122.820 -0.385 0.000 2.486 100 A HA 0.738 5.063 4.320 0.008 0.000 0.300 100 A C -1.507 175.759 177.584 -0.529 0.000 1.048 100 A CA -0.524 51.169 52.037 -0.573 0.000 0.696 100 A CB 1.654 20.125 19.000 -0.881 0.000 1.278 100 A HN 1.031 nan 8.150 nan 0.000 0.405 101 V N -0.379 119.269 119.914 -0.443 0.000 2.876 101 V HA 0.924 5.049 4.120 0.008 0.000 0.312 101 V C 0.395 176.480 176.094 -0.015 0.000 1.085 101 V CA -0.242 61.941 62.300 -0.194 0.000 0.945 101 V CB 1.288 32.946 31.823 -0.275 0.000 1.017 101 V HN 1.763 nan 8.190 nan 0.000 0.428 102 G N 1.797 110.685 108.800 0.146 0.000 2.305 102 G HA2 0.506 4.471 3.960 0.008 0.000 0.243 102 G HA3 0.506 4.471 3.960 0.008 0.000 0.243 102 G C 0.522 175.485 174.900 0.105 0.000 1.288 102 G CA 0.218 45.387 45.100 0.114 0.000 0.901 102 G HN 2.009 nan 8.290 nan 0.000 0.516 103 A N 1.424 124.267 122.820 0.038 0.000 2.624 103 A HA 0.782 5.106 4.320 0.008 0.000 0.287 103 A C 0.633 178.111 177.584 -0.177 0.000 1.087 103 A CA 0.739 52.813 52.037 0.062 0.000 0.964 103 A CB 0.151 19.166 19.000 0.025 0.000 1.231 103 A HN 1.920 nan 8.150 nan 0.000 0.551 104 A N 0.073 122.589 122.820 -0.508 0.000 2.594 104 A HA 0.755 5.080 4.320 0.008 0.000 0.295 104 A C -3.324 173.674 177.584 -0.977 0.000 1.071 104 A CA -1.399 50.178 52.037 -0.768 0.000 0.685 104 A CB 0.616 19.435 19.000 -0.302 0.000 1.285 104 A HN 0.012 nan 8.150 nan 0.000 0.405 105 P HA 0.224 nan 4.420 nan 0.000 0.265 105 P C -0.795 176.391 177.300 -0.190 0.000 1.187 105 P CA 0.625 63.466 63.100 -0.432 0.000 0.766 105 P CB 0.200 31.787 31.700 -0.189 0.000 0.820 106 H N 3.090 122.030 119.070 -0.218 0.000 2.974 106 H HA 0.234 4.794 4.556 0.007 0.000 0.366 106 H C -2.148 173.078 175.328 -0.169 0.000 1.155 106 H CA -1.969 53.959 56.048 -0.199 0.000 1.186 106 H CB 2.124 31.744 29.762 -0.236 0.000 1.799 106 H HN 0.129 nan 8.280 nan 0.000 0.541 107 P HA -0.063 nan 4.420 nan 0.000 0.219 107 P C 0.861 178.229 177.300 0.114 0.000 1.146 107 P CA 1.322 64.268 63.100 -0.256 0.000 0.808 107 P CB -0.036 31.390 31.700 -0.458 0.000 0.779 108 F N -1.912 118.155 119.950 0.194 0.000 2.765 108 F HA 0.186 4.718 4.527 0.009 0.000 0.302 108 F C 0.874 176.632 175.800 -0.070 0.000 1.111 108 F CA -0.588 57.463 58.000 0.085 0.000 1.359 108 F CB 0.185 39.245 39.000 0.100 0.000 1.097 108 F HN -0.212 nan 8.300 nan 0.000 0.577 109 L N 1.197 122.461 121.223 0.068 0.000 2.322 109 L HA 0.251 4.596 4.340 0.008 0.000 0.281 109 L C 1.125 178.002 176.870 0.013 0.000 1.014 109 L CA -0.594 54.175 54.840 -0.117 0.000 0.815 109 L CB 1.229 43.126 42.059 -0.270 0.000 1.247 109 L HN 0.190 nan 8.230 nan 0.000 0.421 110 H N 2.798 121.848 119.070 -0.033 0.000 2.652 110 H HA 0.271 4.833 4.556 0.009 0.000 0.274 110 H C -0.081 175.232 175.328 -0.024 0.000 1.021 110 H CA -0.521 55.519 56.048 -0.014 0.000 1.187 110 H CB 0.798 30.544 29.762 -0.027 0.000 1.505 110 H HN 0.661 nan 8.280 nan 0.000 0.530 111 R N -0.016 120.350 120.500 -0.223 0.000 2.692 111 R HA 0.416 4.761 4.340 0.008 0.000 0.269 111 R C -2.072 174.170 176.300 -0.097 0.000 1.030 111 R CA -0.934 55.044 56.100 -0.203 0.000 0.882 111 R CB 1.573 31.738 30.300 -0.224 0.000 1.250 111 R HN 0.119 nan 8.270 nan 0.000 0.465 112 Y N -1.542 118.697 120.300 -0.101 0.000 2.656 112 Y HA 0.462 5.016 4.550 0.006 0.000 0.334 112 Y C -1.672 174.243 175.900 0.025 0.000 1.179 112 Y CA -1.702 56.356 58.100 -0.070 0.000 1.050 112 Y CB 0.592 38.997 38.460 -0.091 0.000 1.308 112 Y HN 0.591 nan 8.280 nan 0.000 0.456 113 Y N 2.882 123.233 120.300 0.085 0.000 2.465 113 Y HA 0.300 4.856 4.550 0.010 0.000 0.331 113 Y C -0.437 175.492 175.900 0.048 0.000 1.102 113 Y CA -0.547 57.556 58.100 0.005 0.000 1.358 113 Y CB 0.818 39.263 38.460 -0.025 0.000 1.213 113 Y HN 0.695 nan 8.280 nan 0.000 0.525 114 Q N 7.462 127.230 119.800 -0.054 0.000 2.560 114 Q HA 0.260 4.605 4.340 0.008 0.000 0.238 114 Q C 0.930 176.683 176.000 -0.412 0.000 1.079 114 Q CA -0.424 55.259 55.803 -0.200 0.000 0.866 114 Q CB 0.923 29.581 28.738 -0.133 0.000 1.153 114 Q HN 0.830 nan 8.270 nan 0.000 0.530 115 R N 1.122 121.149 120.500 -0.788 0.000 2.105 115 R HA -0.204 4.141 4.340 0.008 0.000 0.239 115 R C 2.152 178.150 176.300 -0.502 0.000 1.135 115 R CA 1.553 57.059 56.100 -0.990 0.000 0.967 115 R CB 0.056 29.475 30.300 -1.468 0.000 0.861 115 R HN 0.566 nan 8.270 nan 0.000 0.442 116 Q N 1.179 120.785 119.800 -0.323 0.000 2.439 116 Q HA -0.138 4.207 4.340 0.008 0.000 0.211 116 Q C 1.448 177.405 176.000 -0.072 0.000 0.978 116 Q CA 1.466 57.184 55.803 -0.142 0.000 0.897 116 Q CB -0.040 28.638 28.738 -0.100 0.000 0.956 116 Q HN 0.452 nan 8.270 nan 0.000 0.483 117 L N 0.661 121.835 121.223 -0.082 0.000 2.607 117 L HA 0.235 4.580 4.340 0.008 0.000 0.228 117 L C 0.892 177.773 176.870 0.018 0.000 1.123 117 L CA -0.122 54.701 54.840 -0.027 0.000 0.890 117 L CB 0.410 42.449 42.059 -0.033 0.000 1.103 117 L HN -0.000 nan 8.230 nan 0.000 0.468 118 S N -0.374 115.348 115.700 0.036 0.000 2.422 118 S HA 0.156 4.630 4.470 0.008 0.000 0.308 118 S C 1.266 175.947 174.600 0.136 0.000 1.097 118 S CA -0.384 57.886 58.200 0.118 0.000 1.099 118 S CB 1.238 64.569 63.200 0.219 0.000 0.976 118 S HN 0.319 nan 8.310 nan 0.000 0.471 119 S N 3.206 118.969 115.700 0.106 0.000 2.447 119 S HA -0.106 4.368 4.470 0.008 0.000 0.233 119 S C 1.489 176.153 174.600 0.106 0.000 1.006 119 S CA 1.314 59.569 58.200 0.092 0.000 0.957 119 S CB -0.803 62.434 63.200 0.063 0.000 0.773 119 S HN 0.856 nan 8.310 nan 0.000 0.507 120 T N -2.415 112.217 114.554 0.130 0.000 3.086 120 T HA 0.214 4.568 4.350 0.008 0.000 0.250 120 T C 0.314 175.105 174.700 0.153 0.000 1.074 120 T CA -0.580 61.589 62.100 0.115 0.000 0.988 120 T CB -0.731 68.196 68.868 0.098 0.000 0.988 120 T HN 0.434 nan 8.240 nan 0.000 0.530 121 Y N 3.290 123.645 120.300 0.091 0.000 2.610 121 Y HA 0.347 4.901 4.550 0.007 0.000 0.332 121 Y C 0.099 176.041 175.900 0.070 0.000 1.201 121 Y CA -0.907 57.256 58.100 0.104 0.000 1.465 121 Y CB 0.334 38.838 38.460 0.073 0.000 1.283 121 Y HN 0.068 nan 8.280 nan 0.000 0.563 122 R N 4.818 124.886 120.500 -0.720 0.000 2.502 122 R HA 0.177 4.522 4.340 0.008 0.000 0.300 122 R C -1.530 174.269 176.300 -0.835 0.000 0.984 122 R CA -1.031 54.688 56.100 -0.634 0.000 0.882 122 R CB 1.190 31.345 30.300 -0.241 0.000 1.180 122 R HN 0.638 nan 8.270 nan 0.000 0.444 123 D N 3.217 123.192 120.400 -0.708 0.000 2.312 123 D HA 0.073 4.718 4.640 0.008 0.000 0.252 123 D C 0.622 176.851 176.300 -0.119 0.000 1.150 123 D CA -0.123 53.687 54.000 -0.316 0.000 0.870 123 D CB 1.204 41.958 40.800 -0.077 0.000 1.153 123 D HN 0.488 nan 8.370 nan 0.000 0.457 124 L N 3.530 124.736 121.223 -0.028 0.000 2.591 124 L HA 0.178 4.523 4.340 0.008 0.000 0.228 124 L C 0.846 177.729 176.870 0.022 0.000 1.133 124 L CA -0.087 54.755 54.840 0.003 0.000 0.880 124 L CB -0.154 41.924 42.059 0.032 0.000 1.033 124 L HN 0.471 nan 8.230 nan 0.000 0.450 125 R N 0.948 121.469 120.500 0.034 0.000 3.251 125 R HA -0.195 4.150 4.340 0.008 0.000 0.249 125 R C -0.144 176.181 176.300 0.041 0.000 0.949 125 R CA 0.652 56.775 56.100 0.038 0.000 0.645 125 R CB -1.541 28.773 30.300 0.023 0.000 1.065 125 R HN 0.257 nan 8.270 nan 0.000 0.452 126 K N -0.222 120.212 120.400 0.056 0.000 2.557 126 K HA 0.402 4.727 4.320 0.008 0.000 0.257 126 K C -0.305 176.339 176.600 0.073 0.000 0.933 126 K CA -0.108 56.212 56.287 0.055 0.000 0.820 126 K CB 1.885 34.416 32.500 0.051 0.000 1.330 126 K HN 0.173 nan 8.250 nan 0.000 0.432 127 G N 1.077 109.917 108.800 0.067 0.000 2.476 127 G HA2 0.555 4.520 3.960 0.008 0.000 0.286 127 G HA3 0.555 4.520 3.960 0.008 0.000 0.286 127 G C -1.258 173.697 174.900 0.092 0.000 1.177 127 G CA -0.489 44.661 45.100 0.083 0.000 0.870 127 G HN 0.340 nan 8.290 nan 0.000 0.528 128 V N 1.072 121.061 119.914 0.125 0.000 2.733 128 V HA 0.657 4.782 4.120 0.008 0.000 0.306 128 V C -1.999 174.146 176.094 0.085 0.000 1.084 128 V CA -0.993 61.368 62.300 0.103 0.000 0.905 128 V CB 1.767 33.676 31.823 0.143 0.000 1.010 128 V HN 0.782 nan 8.190 nan 0.000 0.424 129 Y N 5.928 126.121 120.300 -0.179 0.000 2.331 129 Y HA 0.761 5.314 4.550 0.006 0.000 0.334 129 Y C -1.010 174.566 175.900 -0.539 0.000 0.960 129 Y CA -0.972 56.948 58.100 -0.300 0.000 1.130 129 Y CB 2.028 40.375 38.460 -0.188 0.000 1.164 129 Y HN 0.430 nan 8.280 nan 0.000 0.458 130 V N 9.572 128.603 119.914 -1.472 0.000 2.325 130 V HA 0.413 4.538 4.120 0.008 0.000 0.280 130 V C -2.469 172.638 176.094 -1.646 0.000 1.016 130 V CA -1.647 59.656 62.300 -1.662 0.000 0.818 130 V CB 1.212 31.805 31.823 -2.050 0.000 1.019 130 V HN 0.663 nan 8.190 nan 0.000 0.434 131 P HA 0.504 nan 4.420 nan 0.000 0.294 131 P C -1.404 175.508 177.300 -0.648 0.000 1.294 131 P CA -0.349 62.252 63.100 -0.832 0.000 0.827 131 P CB 1.243 32.613 31.700 -0.550 0.000 0.992 132 Y N -0.327 119.850 120.300 -0.206 0.000 2.699 132 Y HA 0.286 4.841 4.550 0.008 0.000 0.326 132 Y C 2.408 178.287 175.900 -0.036 0.000 1.141 132 Y CA -0.404 57.646 58.100 -0.083 0.000 1.246 132 Y CB -0.157 38.308 38.460 0.007 0.000 1.426 132 Y HN 0.207 nan 8.280 nan 0.000 0.559 133 T N -0.125 114.536 114.554 0.177 0.000 2.620 133 T HA -0.332 4.023 4.350 0.008 0.000 0.267 133 T C 1.721 176.475 174.700 0.089 0.000 1.044 133 T CA 2.817 64.973 62.100 0.093 0.000 1.161 133 T CB -0.499 68.409 68.868 0.067 0.000 0.862 133 T HN 0.763 nan 8.240 nan 0.000 0.438 134 Q N 0.076 119.948 119.800 0.119 0.000 2.532 134 Q HA 0.498 4.843 4.340 0.008 0.000 0.247 134 Q C 1.395 177.486 176.000 0.152 0.000 0.872 134 Q CA 0.592 56.461 55.803 0.111 0.000 0.963 134 Q CB -0.401 28.391 28.738 0.090 0.000 1.159 134 Q HN 0.628 nan 8.270 nan 0.000 0.598 135 G N 1.135 110.067 108.800 0.219 0.000 2.476 135 G HA2 0.520 4.484 3.960 0.008 0.000 0.286 135 G HA3 0.520 4.484 3.960 0.008 0.000 0.286 135 G C -0.100 174.998 174.900 0.329 0.000 1.177 135 G CA 0.239 45.519 45.100 0.300 0.000 0.870 135 G HN 0.647 nan 8.290 nan 0.000 0.528 136 K N -0.634 119.912 120.400 0.245 0.000 2.555 136 K HA 0.569 4.894 4.320 0.008 0.000 0.279 136 K C -1.426 175.199 176.600 0.042 0.000 0.986 136 K CA -1.110 55.174 56.287 -0.005 0.000 0.880 136 K CB 2.060 34.511 32.500 -0.081 0.000 1.474 136 K HN 0.824 nan 8.250 nan 0.000 0.433 137 W N 0.513 121.689 121.300 -0.207 0.000 3.074 137 W HA 0.494 5.157 4.660 0.004 0.000 0.332 137 W C -1.697 174.776 176.519 -0.076 0.000 1.253 137 W CA -0.738 56.495 57.345 -0.187 0.000 1.180 137 W CB 1.012 30.199 29.460 -0.455 0.000 1.445 137 W HN 0.860 nan 8.180 nan 0.000 0.573 138 E N 1.367 121.833 120.200 0.444 0.000 2.340 138 E HA 0.820 5.175 4.350 0.008 0.000 0.273 138 E C -0.678 176.176 176.600 0.423 0.000 0.891 138 E CA -0.866 55.764 56.400 0.385 0.000 0.757 138 E CB 2.735 32.593 29.700 0.264 0.000 1.231 138 E HN 0.774 nan 8.360 nan 0.000 0.439 139 G N 1.095 110.120 108.800 0.375 0.000 2.634 139 G HA2 0.410 4.375 3.960 0.008 0.000 0.309 139 G HA3 0.410 4.375 3.960 0.008 0.000 0.309 139 G C -1.540 173.471 174.900 0.186 0.000 1.299 139 G CA -0.812 44.435 45.100 0.245 0.000 0.798 139 G HN 0.489 nan 8.290 nan 0.000 0.490 140 E N -0.007 120.276 120.200 0.138 0.000 2.176 140 E HA 0.460 4.815 4.350 0.008 0.000 0.267 140 E C -0.560 176.129 176.600 0.149 0.000 0.893 140 E CA -0.509 55.968 56.400 0.127 0.000 0.761 140 E CB 2.585 32.345 29.700 0.101 0.000 1.133 140 E HN 0.264 nan 8.360 nan 0.000 0.409 141 L N 2.313 123.623 121.223 0.146 0.000 2.397 141 L HA 0.607 4.952 4.340 0.008 0.000 0.271 141 L C 0.690 177.656 176.870 0.161 0.000 1.148 141 L CA 0.052 54.981 54.840 0.148 0.000 0.825 141 L CB 0.856 42.987 42.059 0.120 0.000 1.117 141 L HN 0.699 nan 8.230 nan 0.000 0.456 142 G N 0.554 109.463 108.800 0.181 0.000 2.548 142 G HA2 0.586 4.551 3.960 0.008 0.000 0.301 142 G HA3 0.586 4.551 3.960 0.008 0.000 0.301 142 G C -1.262 173.730 174.900 0.154 0.000 1.349 142 G CA -0.109 45.087 45.100 0.160 0.000 0.792 142 G HN 0.569 nan 8.290 nan 0.000 0.481 143 T N -2.007 112.604 114.554 0.094 0.000 2.906 143 T HA 0.781 5.136 4.350 0.008 0.000 0.295 143 T C -1.518 173.285 174.700 0.173 0.000 1.075 143 T CA -0.602 61.574 62.100 0.127 0.000 1.005 143 T CB 2.933 71.840 68.868 0.064 0.000 1.136 143 T HN 0.644 nan 8.240 nan 0.000 0.498 144 D N -0.098 120.417 120.400 0.192 0.000 2.692 144 D HA 0.326 4.971 4.640 0.008 0.000 0.290 144 D C -1.019 175.371 176.300 0.151 0.000 1.281 144 D CA -0.630 53.491 54.000 0.202 0.000 0.804 144 D CB 1.789 42.771 40.800 0.305 0.000 1.331 144 D HN 0.694 nan 8.370 nan 0.000 0.432 145 L N 1.063 122.361 121.223 0.125 0.000 2.331 145 L HA 0.491 4.836 4.340 0.008 0.000 0.278 145 L C -0.172 176.757 176.870 0.098 0.000 1.106 145 L CA -0.563 54.333 54.840 0.094 0.000 0.824 145 L CB 1.094 43.195 42.059 0.070 0.000 1.142 145 L HN 0.064 nan 8.230 nan 0.000 0.443 146 V N 2.223 122.201 119.914 0.107 0.000 2.656 146 V HA 0.563 4.688 4.120 0.008 0.000 0.307 146 V C -0.222 175.922 176.094 0.082 0.000 1.051 146 V CA -0.418 61.946 62.300 0.106 0.000 0.893 146 V CB 2.048 33.977 31.823 0.176 0.000 0.999 146 V HN 0.850 nan 8.190 nan 0.000 0.426 147 S N 3.724 119.443 115.700 0.032 0.000 2.627 147 S HA 0.748 5.223 4.470 0.008 0.000 0.283 147 S C -0.814 173.773 174.600 -0.022 0.000 1.127 147 S CA -0.606 57.605 58.200 0.018 0.000 0.863 147 S CB 2.057 65.260 63.200 0.006 0.000 1.121 147 S HN 0.557 nan 8.310 nan 0.000 0.479 148 I N 2.483 123.043 120.570 -0.016 0.000 2.437 148 I HA 0.281 4.456 4.170 0.008 0.000 0.279 148 I C -2.069 174.017 176.117 -0.053 0.000 1.028 148 I CA -2.178 59.102 61.300 -0.034 0.000 1.142 148 I CB 1.908 39.898 38.000 -0.016 0.000 1.266 148 I HN 0.388 nan 8.210 nan 0.000 0.461 149 P HA -0.176 nan 4.420 nan 0.000 0.216 149 P C 0.445 177.487 177.300 -0.431 0.000 1.153 149 P CA 1.544 64.477 63.100 -0.279 0.000 0.858 149 P CB 0.059 31.550 31.700 -0.348 0.000 0.789 150 H N -1.060 118.030 119.070 0.034 0.000 2.452 150 H HA 0.542 5.103 4.556 0.008 0.000 0.240 150 H C 0.946 176.301 175.328 0.046 0.000 1.498 150 H CA 0.033 56.105 56.048 0.041 0.000 1.142 150 H CB -0.059 29.726 29.762 0.037 0.000 1.599 150 H HN 0.117 nan 8.280 nan 0.000 0.527 151 G N 1.023 109.872 108.800 0.081 0.000 2.976 151 G HA2 0.289 4.254 3.960 0.008 0.000 0.276 151 G HA3 0.289 4.254 3.960 0.008 0.000 0.276 151 G C -2.759 172.190 174.900 0.083 0.000 1.207 151 G CA -1.076 44.075 45.100 0.085 0.000 0.803 151 G HN -0.024 nan 8.290 nan 0.000 0.572 152 P HA 0.194 nan 4.420 nan 0.000 0.274 152 P C -0.836 176.492 177.300 0.046 0.000 1.231 152 P CA -0.369 62.775 63.100 0.074 0.000 0.790 152 P CB 0.767 32.500 31.700 0.055 0.000 0.951 153 N N 1.439 120.167 118.700 0.046 0.000 3.245 153 N HA 0.207 4.951 4.740 0.008 0.000 0.296 153 N C -0.064 175.458 175.510 0.020 0.000 1.254 153 N CA 0.022 53.088 53.050 0.028 0.000 1.190 153 N CB -0.028 38.478 38.487 0.032 0.000 1.460 153 N HN 0.274 nan 8.380 nan 0.000 0.538 154 V N -2.175 117.744 119.914 0.010 0.000 3.159 154 V HA 0.694 4.819 4.120 0.008 0.000 0.308 154 V C -0.158 175.933 176.094 -0.005 0.000 1.190 154 V CA -0.689 61.608 62.300 -0.006 0.000 1.037 154 V CB 2.206 34.012 31.823 -0.029 0.000 1.060 154 V HN 0.058 nan 8.190 nan 0.000 0.437 155 T N 2.206 116.753 114.554 -0.012 0.000 2.881 155 T HA 0.759 5.114 4.350 0.008 0.000 0.290 155 T C -0.480 174.208 174.700 -0.021 0.000 1.000 155 T CA -0.317 61.783 62.100 -0.000 0.000 0.978 155 T CB 1.435 70.309 68.868 0.009 0.000 0.997 155 T HN 1.562 nan 8.240 nan 0.000 0.443 156 V N 1.247 121.153 119.914 -0.014 0.000 3.001 156 V HA 0.754 4.879 4.120 0.008 0.000 0.314 156 V C -0.415 175.675 176.094 -0.006 0.000 1.099 156 V CA -1.568 60.698 62.300 -0.057 0.000 0.989 156 V CB 1.984 33.701 31.823 -0.177 0.000 1.040 156 V HN 0.836 nan 8.190 nan 0.000 0.434 157 R N 1.980 122.468 120.500 -0.020 0.000 2.202 157 R HA 0.787 5.132 4.340 0.008 0.000 0.334 157 R C -0.300 176.016 176.300 0.028 0.000 1.036 157 R CA 0.345 56.459 56.100 0.023 0.000 0.878 157 R CB 0.835 31.144 30.300 0.014 0.000 1.067 157 R HN 1.263 nan 8.270 nan 0.000 0.457 158 A N 4.088 126.973 122.820 0.107 0.000 2.423 158 A HA 0.446 4.771 4.320 0.008 0.000 0.304 158 A C -1.042 176.672 177.584 0.217 0.000 1.104 158 A CA -1.087 51.045 52.037 0.159 0.000 0.757 158 A CB 1.287 20.468 19.000 0.303 0.000 1.313 158 A HN 0.781 nan 8.150 nan 0.000 0.423 159 N N 0.440 119.271 118.700 0.218 0.000 2.492 159 N HA 0.390 5.135 4.740 0.008 0.000 0.260 159 N C -0.856 174.832 175.510 0.297 0.000 1.215 159 N CA 0.623 53.803 53.050 0.215 0.000 0.923 159 N CB 0.612 39.205 38.487 0.176 0.000 1.092 159 N HN 0.518 nan 8.380 nan 0.000 0.448 160 I N 0.690 121.382 120.570 0.203 0.000 2.534 160 I HA 0.320 4.495 4.170 0.008 0.000 0.288 160 I C -0.364 175.788 176.117 0.058 0.000 1.077 160 I CA -1.054 60.281 61.300 0.058 0.000 1.051 160 I CB 1.973 39.974 38.000 0.002 0.000 1.234 160 I HN 0.359 nan 8.210 nan 0.000 0.425 161 A N 4.919 127.712 122.820 -0.046 0.000 2.279 161 A HA 0.756 5.081 4.320 0.008 0.000 0.306 161 A C 0.245 177.763 177.584 -0.109 0.000 1.300 161 A CA -0.419 51.614 52.037 -0.007 0.000 0.925 161 A CB 0.497 19.520 19.000 0.038 0.000 1.152 161 A HN 0.810 nan 8.150 nan 0.000 0.544 162 A N 4.107 126.942 122.820 0.026 0.000 2.415 162 A HA 0.529 4.854 4.320 0.008 0.000 0.309 162 A C 0.114 177.688 177.584 -0.017 0.000 1.356 162 A CA -0.347 51.711 52.037 0.036 0.000 0.998 162 A CB -0.518 18.519 19.000 0.062 0.000 1.145 162 A HN 0.772 nan 8.150 nan 0.000 0.545 163 I N 3.461 123.974 120.570 -0.094 0.000 2.581 163 I HA 0.018 4.193 4.170 0.008 0.000 0.285 163 I C 1.602 177.741 176.117 0.038 0.000 1.129 163 I CA 0.410 61.674 61.300 -0.059 0.000 1.397 163 I CB 0.790 38.690 38.000 -0.166 0.000 1.399 163 I HN 0.829 nan 8.210 nan 0.000 0.537 164 T N 1.138 115.737 114.554 0.075 0.000 3.023 164 T HA 0.273 4.628 4.350 0.008 0.000 0.249 164 T C 0.514 175.262 174.700 0.080 0.000 1.050 164 T CA -0.022 62.105 62.100 0.045 0.000 1.088 164 T CB 0.296 69.186 68.868 0.036 0.000 0.946 164 T HN 0.551 nan 8.240 nan 0.000 0.480 165 E N 0.606 120.892 120.200 0.143 0.000 2.343 165 E HA 0.602 4.957 4.350 0.008 0.000 0.278 165 E C -1.461 175.275 176.600 0.228 0.000 0.910 165 E CA -0.715 55.784 56.400 0.165 0.000 0.757 165 E CB 2.486 32.258 29.700 0.121 0.000 1.218 165 E HN 0.397 nan 8.360 nan 0.000 0.435 166 S N 1.190 117.038 115.700 0.247 0.000 2.570 166 S HA 0.647 5.122 4.470 0.008 0.000 0.270 166 S C -1.654 173.092 174.600 0.243 0.000 1.149 166 S CA -1.029 57.322 58.200 0.252 0.000 0.837 166 S CB 2.030 65.361 63.200 0.219 0.000 1.124 166 S HN 0.452 nan 8.310 nan 0.000 0.465 167 D N 0.267 120.805 120.400 0.229 0.000 2.736 167 D HA 0.427 5.072 4.640 0.008 0.000 0.243 167 D C -0.953 175.483 176.300 0.226 0.000 1.304 167 D CA -0.436 53.687 54.000 0.206 0.000 0.934 167 D CB 0.823 41.717 40.800 0.158 0.000 1.382 167 D HN 0.700 nan 8.370 nan 0.000 0.571 168 K N 2.347 122.883 120.400 0.227 0.000 3.077 168 K HA -0.257 4.067 4.320 0.008 0.000 0.264 168 K C -0.096 176.648 176.600 0.240 0.000 1.008 168 K CA 0.465 56.884 56.287 0.219 0.000 0.740 168 K CB -1.146 31.459 32.500 0.175 0.000 1.273 168 K HN 0.467 nan 8.250 nan 0.000 0.477 169 F N 0.207 120.183 119.950 0.042 0.000 2.389 169 F HA 0.261 4.793 4.527 0.010 0.000 0.275 169 F C 0.671 176.403 175.800 -0.113 0.000 1.009 169 F CA -0.039 57.929 58.000 -0.053 0.000 1.187 169 F CB 0.235 39.141 39.000 -0.157 0.000 1.139 169 F HN -0.045 nan 8.300 nan 0.000 0.613 170 F N 2.238 122.095 119.950 -0.155 0.000 2.563 170 F HA 0.222 4.752 4.527 0.006 0.000 0.363 170 F C 0.110 175.787 175.800 -0.205 0.000 1.123 170 F CA 0.061 57.795 58.000 -0.444 0.000 1.307 170 F CB 0.115 38.868 39.000 -0.411 0.000 1.115 170 F HN -0.216 nan 8.300 nan 0.000 0.592 171 I N 2.504 122.871 120.570 -0.338 0.000 2.378 171 I HA 0.138 4.312 4.170 0.008 0.000 0.291 171 I C 0.012 175.843 176.117 -0.476 0.000 0.992 171 I CA -0.643 60.472 61.300 -0.309 0.000 1.154 171 I CB 1.439 39.239 38.000 -0.333 0.000 1.315 171 I HN 0.599 nan 8.210 nan 0.000 0.448 172 N N 4.656 122.854 118.700 -0.837 0.000 2.440 172 N HA 0.071 4.816 4.740 0.008 0.000 0.265 172 N C 1.034 176.249 175.510 -0.491 0.000 1.239 172 N CA 0.972 53.407 53.050 -1.025 0.000 0.909 172 N CB 0.460 38.064 38.487 -1.471 0.000 1.066 172 N HN 0.992 nan 8.380 nan 0.000 0.474 173 G N 1.803 110.396 108.800 -0.346 0.000 2.179 173 G HA2 -0.353 3.612 3.960 0.008 0.000 0.260 173 G HA3 -0.353 3.612 3.960 0.008 0.000 0.260 173 G C 0.921 175.698 174.900 -0.205 0.000 0.977 173 G CA 0.593 45.562 45.100 -0.218 0.000 0.641 173 G HN 0.768 nan 8.290 nan 0.000 0.533 174 S N 0.075 115.580 115.700 -0.325 0.000 2.447 174 S HA -0.018 4.457 4.470 0.008 0.000 0.233 174 S C 1.438 175.863 174.600 -0.293 0.000 1.006 174 S CA 1.414 59.415 58.200 -0.331 0.000 0.957 174 S CB -0.229 62.528 63.200 -0.738 0.000 0.773 174 S HN 1.595 nan 8.310 nan 0.000 0.507 175 N N 0.277 118.772 118.700 -0.341 0.000 2.909 175 N HA -0.120 4.625 4.740 0.008 0.000 0.242 175 N C -0.374 174.807 175.510 -0.548 0.000 0.975 175 N CA 1.527 54.376 53.050 -0.335 0.000 0.921 175 N CB -1.818 36.560 38.487 -0.182 0.000 1.112 175 N HN 0.896 nan 8.380 nan 0.000 0.581 176 W N -0.437 120.566 121.300 -0.494 0.000 2.627 176 W HA 0.686 5.350 4.660 0.006 0.000 0.339 176 W C 0.128 176.525 176.519 -0.202 0.000 1.058 176 W CA -0.624 56.470 57.345 -0.419 0.000 1.223 176 W CB 0.564 29.827 29.460 -0.329 0.000 1.389 176 W HN -0.032 nan 8.180 nan 0.000 0.541 177 E N 1.288 121.608 120.200 0.200 0.000 2.630 177 E HA 0.367 4.722 4.350 0.008 0.000 0.218 177 E C 0.517 177.328 176.600 0.352 0.000 0.977 177 E CA -0.019 56.439 56.400 0.095 0.000 1.038 177 E CB 1.414 31.061 29.700 -0.089 0.000 1.051 177 E HN 0.663 nan 8.360 nan 0.000 0.487 178 G N 0.215 109.308 108.800 0.490 0.000 2.488 178 G HA2 0.540 4.505 3.960 0.008 0.000 0.301 178 G HA3 0.540 4.505 3.960 0.008 0.000 0.301 178 G C -1.886 173.121 174.900 0.178 0.000 1.339 178 G CA -0.726 44.571 45.100 0.327 0.000 0.803 178 G HN 0.057 nan 8.290 nan 0.000 0.482 179 I N -0.520 120.108 120.570 0.096 0.000 2.647 179 I HA 0.694 4.869 4.170 0.008 0.000 0.295 179 I C -1.563 174.638 176.117 0.140 0.000 1.078 179 I CA -1.268 60.048 61.300 0.026 0.000 1.048 179 I CB 2.165 40.264 38.000 0.166 0.000 1.239 179 I HN 0.466 nan 8.210 nan 0.000 0.421 180 L N 7.518 128.771 121.223 0.051 0.000 2.337 180 L HA 0.605 4.950 4.340 0.008 0.000 0.269 180 L C -0.012 176.856 176.870 -0.004 0.000 1.018 180 L CA -0.115 54.751 54.840 0.042 0.000 0.876 180 L CB 0.856 42.816 42.059 -0.165 0.000 1.236 180 L HN 0.626 nan 8.230 nan 0.000 0.436 181 G N 4.900 113.758 108.800 0.096 0.000 2.372 181 G HA2 0.338 4.303 3.960 0.008 0.000 0.286 181 G HA3 0.338 4.303 3.960 0.008 0.000 0.286 181 G C 0.525 175.439 174.900 0.023 0.000 1.153 181 G CA -0.336 44.811 45.100 0.077 0.000 0.985 181 G HN 0.725 nan 8.290 nan 0.000 0.429 182 L N 1.961 123.149 121.223 -0.060 0.000 2.592 182 L HA 0.237 4.582 4.340 0.008 0.000 0.227 182 L C 1.969 178.832 176.870 -0.011 0.000 1.127 182 L CA -0.084 54.676 54.840 -0.135 0.000 0.884 182 L CB -0.099 41.659 42.059 -0.502 0.000 1.065 182 L HN 0.582 nan 8.230 nan 0.000 0.457 183 A N -0.857 121.941 122.820 -0.037 0.000 2.336 183 A HA 0.360 4.685 4.320 0.008 0.000 0.278 183 A C -0.582 176.790 177.584 -0.354 0.000 1.371 183 A CA -0.183 51.661 52.037 -0.323 0.000 0.842 183 A CB -0.037 18.822 19.000 -0.235 0.000 1.363 183 A HN 0.088 nan 8.150 nan 0.000 0.517 184 Y N -1.567 118.630 120.300 -0.172 0.000 2.300 184 Y HA 0.387 4.942 4.550 0.007 0.000 0.328 184 Y C 1.683 177.569 175.900 -0.024 0.000 1.270 184 Y CA 0.273 58.335 58.100 -0.063 0.000 1.352 184 Y CB 0.764 39.187 38.460 -0.061 0.000 1.286 184 Y HN 0.662 nan 8.280 nan 0.000 0.536 185 A N 0.810 123.746 122.820 0.193 0.000 1.978 185 A HA -0.258 4.067 4.320 0.008 0.000 0.220 185 A C 2.028 179.662 177.584 0.083 0.000 1.170 185 A CA 1.953 54.058 52.037 0.113 0.000 0.636 185 A CB -0.817 18.245 19.000 0.103 0.000 0.810 185 A HN 0.975 nan 8.150 nan 0.000 0.448 186 E N 0.128 120.387 120.200 0.100 0.000 2.147 186 E HA -0.224 4.131 4.350 0.008 0.000 0.199 186 E C 1.550 178.183 176.600 0.055 0.000 1.005 186 E CA 1.762 58.207 56.400 0.075 0.000 0.810 186 E CB -0.290 29.474 29.700 0.106 0.000 0.736 186 E HN 0.850 nan 8.360 nan 0.000 0.460 187 I N -2.450 118.127 120.570 0.012 0.000 3.904 187 I HA 0.392 4.567 4.170 0.008 0.000 0.333 187 I C 0.487 176.576 176.117 -0.048 0.000 1.361 187 I CA -0.531 60.730 61.300 -0.065 0.000 1.116 187 I CB 0.420 38.245 38.000 -0.291 0.000 1.028 187 I HN -0.077 nan 8.210 nan 0.000 0.398 188 A N 1.921 124.741 122.820 -0.001 0.000 2.407 188 A HA 0.567 4.892 4.320 0.008 0.000 0.248 188 A C 0.092 177.672 177.584 -0.007 0.000 1.082 188 A CA -0.275 51.773 52.037 0.017 0.000 0.785 188 A CB 0.365 19.396 19.000 0.053 0.000 1.020 188 A HN 0.355 nan 8.150 nan 0.000 0.489 189 R N 2.005 122.493 120.500 -0.020 0.000 2.532 189 R HA 0.379 4.724 4.340 0.008 0.000 0.295 189 R C -2.130 174.169 176.300 -0.001 0.000 0.968 189 R CA -2.379 53.687 56.100 -0.056 0.000 0.916 189 R CB 1.026 31.220 30.300 -0.176 0.000 1.124 189 R HN 0.546 nan 8.270 nan 0.000 0.463 190 P HA -0.068 nan 4.420 nan 0.000 0.225 190 P C -0.590 176.705 177.300 -0.007 0.000 1.156 190 P CA 0.960 64.052 63.100 -0.012 0.000 0.787 190 P CB 0.486 32.192 31.700 0.009 0.000 0.802 191 D N -2.144 118.261 120.400 0.008 0.000 2.692 191 D HA 0.077 4.721 4.640 0.008 0.000 0.303 191 D C -0.057 176.256 176.300 0.022 0.000 1.278 191 D CA -0.647 53.360 54.000 0.011 0.000 0.852 191 D CB -0.327 40.480 40.800 0.012 0.000 1.375 191 D HN -0.306 nan 8.370 nan 0.000 0.453 192 D N -0.711 119.704 120.400 0.024 0.000 2.392 192 D HA -0.114 4.530 4.640 0.008 0.000 0.228 192 D C 1.263 177.585 176.300 0.036 0.000 1.003 192 D CA 0.922 54.942 54.000 0.034 0.000 0.917 192 D CB -0.411 40.407 40.800 0.031 0.000 0.890 192 D HN 0.296 nan 8.370 nan 0.000 0.532 193 S N -0.703 115.016 115.700 0.032 0.000 2.527 193 S HA 0.009 4.483 4.470 0.008 0.000 0.222 193 S C 0.824 175.449 174.600 0.041 0.000 0.985 193 S CA -0.593 57.627 58.200 0.032 0.000 0.921 193 S CB -0.442 62.773 63.200 0.025 0.000 0.772 193 S HN 0.208 nan 8.310 nan 0.000 0.529 194 L N 3.258 124.511 121.223 0.050 0.000 2.334 194 L HA 0.377 4.722 4.340 0.008 0.000 0.286 194 L C 0.188 177.104 176.870 0.076 0.000 1.108 194 L CA -0.190 54.690 54.840 0.066 0.000 0.875 194 L CB 0.107 42.213 42.059 0.078 0.000 1.246 194 L HN 0.260 nan 8.230 nan 0.000 0.439 195 E N 6.221 126.461 120.200 0.068 0.000 2.585 195 E HA 0.032 4.387 4.350 0.008 0.000 0.252 195 E C -2.118 174.537 176.600 0.091 0.000 0.981 195 E CA -1.268 55.172 56.400 0.065 0.000 0.943 195 E CB 0.538 30.261 29.700 0.038 0.000 0.923 195 E HN 0.420 nan 8.360 nan 0.000 0.486 196 P HA -0.030 nan 4.420 nan 0.000 0.272 196 P C 0.011 177.388 177.300 0.128 0.000 1.230 196 P CA -0.225 62.959 63.100 0.139 0.000 0.788 196 P CB 0.393 32.167 31.700 0.123 0.000 0.949 197 F N 1.436 121.408 119.950 0.035 0.000 2.065 197 F HA -0.248 4.283 4.527 0.006 0.000 0.298 197 F C 1.995 177.761 175.800 -0.057 0.000 1.112 197 F CA 1.608 59.571 58.000 -0.062 0.000 1.212 197 F CB -0.778 38.087 39.000 -0.224 0.000 0.975 197 F HN 0.201 nan 8.300 nan 0.000 0.476 198 F N 1.272 121.151 119.950 -0.119 0.000 2.216 198 F HA -0.178 4.353 4.527 0.008 0.000 0.300 198 F C 2.011 177.700 175.800 -0.186 0.000 1.085 198 F CA 1.980 59.869 58.000 -0.186 0.000 1.326 198 F CB -0.579 38.395 39.000 -0.043 0.000 1.027 198 F HN -0.002 nan 8.300 nan 0.000 0.497 199 D N -0.760 119.649 120.400 0.015 0.000 2.117 199 D HA -0.159 4.486 4.640 0.008 0.000 0.197 199 D C 2.449 178.656 176.300 -0.155 0.000 0.987 199 D CA 1.647 55.643 54.000 -0.008 0.000 0.829 199 D CB -0.507 40.325 40.800 0.053 0.000 0.961 199 D HN 0.146 nan 8.370 nan 0.000 0.460 200 S N 0.262 115.821 115.700 -0.235 0.000 2.356 200 S HA -0.131 4.344 4.470 0.008 0.000 0.223 200 S C 1.823 176.182 174.600 -0.402 0.000 1.032 200 S CA 0.470 58.503 58.200 -0.279 0.000 1.005 200 S CB -0.358 62.677 63.200 -0.275 0.000 0.867 200 S HN 0.190 nan 8.310 nan 0.000 0.449 201 L N 1.970 122.794 121.223 -0.665 0.000 2.012 201 L HA -0.062 4.282 4.340 0.008 0.000 0.210 201 L C 2.198 178.777 176.870 -0.485 0.000 1.073 201 L CA 1.688 56.113 54.840 -0.691 0.000 0.748 201 L CB -0.726 40.721 42.059 -1.019 0.000 0.891 201 L HN 0.137 nan 8.230 nan 0.000 0.431 202 V N -0.239 119.392 119.914 -0.471 0.000 2.358 202 V HA -0.284 3.841 4.120 0.008 0.000 0.246 202 V C 2.657 178.641 176.094 -0.183 0.000 1.047 202 V CA 2.091 64.224 62.300 -0.278 0.000 1.035 202 V CB -0.673 31.053 31.823 -0.160 0.000 0.658 202 V HN 0.519 nan 8.190 nan 0.000 0.452 203 K N -0.259 120.040 120.400 -0.169 0.000 2.057 203 K HA -0.189 4.135 4.320 0.008 0.000 0.206 203 K C 2.131 178.642 176.600 -0.148 0.000 1.050 203 K CA 1.529 57.742 56.287 -0.123 0.000 0.935 203 K CB -0.044 32.398 32.500 -0.097 0.000 0.715 203 K HN 0.516 nan 8.250 nan 0.000 0.439 204 Q N -0.170 119.521 119.800 -0.183 0.000 2.424 204 Q HA -0.006 4.339 4.340 0.008 0.000 0.204 204 Q C 0.452 176.323 176.000 -0.216 0.000 0.933 204 Q CA 0.846 56.543 55.803 -0.176 0.000 0.929 204 Q CB 0.834 29.474 28.738 -0.163 0.000 1.037 204 Q HN 0.382 nan 8.270 nan 0.000 0.511 205 T N -4.312 110.090 114.554 -0.253 0.000 2.742 205 T HA 0.269 4.624 4.350 0.008 0.000 0.282 205 T C -0.073 174.419 174.700 -0.347 0.000 1.025 205 T CA -0.773 61.155 62.100 -0.287 0.000 1.020 205 T CB 0.874 69.632 68.868 -0.185 0.000 1.317 205 T HN 0.060 nan 8.240 nan 0.000 0.538 206 H N -0.984 118.063 119.070 -0.038 0.000 2.517 206 H HA 0.464 5.025 4.556 0.009 0.000 0.282 206 H C 0.208 175.531 175.328 -0.008 0.000 1.023 206 H CA -0.327 55.712 56.048 -0.016 0.000 1.169 206 H CB 0.112 29.875 29.762 0.002 0.000 1.454 206 H HN 0.239 nan 8.280 nan 0.000 0.556 207 V N 3.530 123.456 119.914 0.021 0.000 2.493 207 V HA 0.004 4.128 4.120 0.008 0.000 0.292 207 V C -1.782 174.333 176.094 0.035 0.000 1.016 207 V CA -1.370 60.938 62.300 0.014 0.000 1.097 207 V CB 0.380 32.152 31.823 -0.085 0.000 0.947 207 V HN 0.205 nan 8.190 nan 0.000 0.479 208 P HA 0.027 nan 4.420 nan 0.000 0.267 208 P C -0.003 177.403 177.300 0.176 0.000 1.200 208 P CA -0.179 62.993 63.100 0.120 0.000 0.772 208 P CB 0.303 32.079 31.700 0.126 0.000 0.855 209 N N 2.625 121.440 118.700 0.191 0.000 3.103 209 N HA 0.198 4.943 4.740 0.008 0.000 0.305 209 N C -0.965 174.726 175.510 0.302 0.000 1.232 209 N CA 0.259 53.499 53.050 0.317 0.000 1.190 209 N CB -1.179 37.449 38.487 0.234 0.000 1.461 209 N HN 0.333 nan 8.380 nan 0.000 0.538 210 L N 1.563 122.991 121.223 0.343 0.000 2.612 210 L HA 0.600 4.944 4.340 0.008 0.000 0.256 210 L C -1.796 175.168 176.870 0.155 0.000 0.949 210 L CA -0.922 53.980 54.840 0.104 0.000 0.867 210 L CB 1.075 43.151 42.059 0.030 0.000 1.417 210 L HN 0.145 nan 8.230 nan 0.000 0.414 211 F N 1.251 121.119 119.950 -0.136 0.000 2.626 211 F HA 0.919 5.451 4.527 0.009 0.000 0.311 211 F C -1.094 174.624 175.800 -0.137 0.000 1.088 211 F CA -0.459 57.447 58.000 -0.156 0.000 0.949 211 F CB 1.799 40.624 39.000 -0.291 0.000 1.322 211 F HN 0.468 nan 8.300 nan 0.000 0.461 212 S N 1.864 117.576 115.700 0.019 0.000 2.546 212 S HA 0.848 5.322 4.470 0.008 0.000 0.274 212 S C -1.647 173.000 174.600 0.079 0.000 1.121 212 S CA -0.837 57.279 58.200 -0.140 0.000 0.887 212 S CB 1.853 64.797 63.200 -0.427 0.000 1.094 212 S HN 0.883 nan 8.310 nan 0.000 0.474 213 L N 1.880 123.130 121.223 0.045 0.000 2.385 213 L HA 0.579 4.924 4.340 0.008 0.000 0.273 213 L C -0.462 176.512 176.870 0.173 0.000 0.990 213 L CA -0.422 54.494 54.840 0.126 0.000 0.821 213 L CB 2.103 44.240 42.059 0.129 0.000 1.279 213 L HN 0.776 nan 8.230 nan 0.000 0.412 214 Q N 4.814 124.722 119.800 0.180 0.000 2.413 214 Q HA 0.470 4.815 4.340 0.008 0.000 0.258 214 Q C -1.638 174.314 176.000 -0.081 0.000 1.037 214 Q CA -0.558 55.328 55.803 0.138 0.000 0.764 214 Q CB 1.302 30.102 28.738 0.103 0.000 1.217 214 Q HN 0.620 nan 8.270 nan 0.000 0.490 215 L N 3.238 124.350 121.223 -0.186 0.000 2.276 215 L HA 0.457 4.801 4.340 0.008 0.000 0.286 215 L C -0.554 176.114 176.870 -0.336 0.000 1.061 215 L CA -0.801 53.721 54.840 -0.531 0.000 0.807 215 L CB 1.227 42.855 42.059 -0.720 0.000 1.177 215 L HN 0.641 nan 8.230 nan 0.000 0.429 216 c N 3.290 121.721 118.600 -0.282 0.000 2.225 216 c HA 0.472 5.047 4.570 0.008 0.000 0.323 216 c C 1.089 175.204 174.090 0.041 0.000 1.164 216 c CA -0.968 55.316 56.329 -0.075 0.000 1.565 216 c CB 0.046 42.526 42.510 -0.050 0.000 2.124 216 c HN 0.928 nan 8.230 nan 0.000 0.461 217 G N 1.877 110.693 108.800 0.027 0.000 2.406 217 G HA2 0.439 4.403 3.960 0.008 0.000 0.251 217 G HA3 0.439 4.403 3.960 0.008 0.000 0.251 217 G C 0.834 175.664 174.900 -0.116 0.000 1.271 217 G CA 0.274 45.388 45.100 0.025 0.000 0.859 217 G HN 0.959 nan 8.290 nan 0.000 0.540 218 A N 1.234 123.907 122.820 -0.245 0.000 2.014 218 A HA 0.392 4.717 4.320 0.008 0.000 0.218 218 A C 2.211 179.390 177.584 -0.675 0.000 1.163 218 A CA 1.672 53.364 52.037 -0.575 0.000 0.652 218 A CB -0.488 17.965 19.000 -0.911 0.000 0.808 218 A HN 2.315 nan 8.150 nan 0.000 0.449 219 G N -2.426 106.157 108.800 -0.361 0.000 2.176 219 G HA2 -0.214 3.751 3.960 0.008 0.000 0.253 219 G HA3 -0.214 3.751 3.960 0.008 0.000 0.253 219 G C 0.120 175.091 174.900 0.118 0.000 0.979 219 G CA 0.495 45.540 45.100 -0.093 0.000 0.641 219 G HN 1.480 nan 8.290 nan 0.000 0.530 220 F N -2.248 117.750 119.950 0.080 0.000 2.741 220 F HA 0.789 5.320 4.527 0.008 0.000 0.313 220 F C -2.915 172.895 175.800 0.018 0.000 1.153 220 F CA -2.881 55.151 58.000 0.053 0.000 0.931 220 F CB 0.234 39.259 39.000 0.041 0.000 1.335 220 F HN -0.041 nan 8.300 nan 0.000 0.460 221 P HA 0.433 nan 4.420 nan 0.000 0.275 221 P C -1.184 176.214 177.300 0.164 0.000 1.228 221 P CA -0.175 62.988 63.100 0.105 0.000 0.786 221 P CB 0.943 32.678 31.700 0.059 0.000 0.927 222 L N 2.896 124.158 121.223 0.066 0.000 2.325 222 L HA 0.399 4.744 4.340 0.008 0.000 0.281 222 L C 0.770 177.663 176.870 0.038 0.000 1.004 222 L CA -0.944 53.937 54.840 0.069 0.000 0.823 222 L CB 1.260 43.328 42.059 0.014 0.000 1.236 222 L HN 0.413 nan 8.230 nan 0.000 0.415 223 N N 1.624 120.350 118.700 0.043 0.000 2.327 223 N HA 0.008 4.752 4.740 0.008 0.000 0.257 223 N C 0.652 176.167 175.510 0.010 0.000 1.281 223 N CA -0.445 52.616 53.050 0.018 0.000 0.942 223 N CB 0.448 38.944 38.487 0.015 0.000 1.199 223 N HN 0.504 nan 8.380 nan 0.000 0.532 224 Q N -0.162 119.635 119.800 -0.004 0.000 2.077 224 Q HA -0.196 4.148 4.340 0.008 0.000 0.206 224 Q C 1.739 177.742 176.000 0.005 0.000 0.989 224 Q CA 2.812 58.611 55.803 -0.007 0.000 0.853 224 Q CB -0.774 27.950 28.738 -0.023 0.000 0.907 224 Q HN 0.806 nan 8.270 nan 0.000 0.418 225 S N -0.645 115.059 115.700 0.006 0.000 2.383 225 S HA -0.130 4.345 4.470 0.008 0.000 0.227 225 S C 1.762 176.376 174.600 0.024 0.000 1.026 225 S CA 1.089 59.296 58.200 0.012 0.000 0.981 225 S CB -0.415 62.789 63.200 0.007 0.000 0.818 225 S HN 0.494 nan 8.310 nan 0.000 0.472 226 E N 0.766 120.984 120.200 0.030 0.000 2.077 226 E HA -0.065 4.289 4.350 0.008 0.000 0.193 226 E C 2.164 178.788 176.600 0.039 0.000 0.989 226 E CA 1.155 57.581 56.400 0.043 0.000 0.800 226 E CB -0.398 29.341 29.700 0.066 0.000 0.746 226 E HN 0.373 nan 8.360 nan 0.000 0.452 227 V N 1.248 121.181 119.914 0.031 0.000 2.626 227 V HA -0.186 3.939 4.120 0.008 0.000 0.252 227 V C 1.913 178.037 176.094 0.051 0.000 1.067 227 V CA 1.303 63.618 62.300 0.026 0.000 1.081 227 V CB -0.163 31.668 31.823 0.014 0.000 0.686 227 V HN 0.228 nan 8.190 nan 0.000 0.468 228 L N -0.212 121.047 121.223 0.060 0.000 2.240 228 L HA 0.065 4.410 4.340 0.008 0.000 0.211 228 L C 2.496 179.402 176.870 0.060 0.000 1.106 228 L CA 1.280 56.170 54.840 0.084 0.000 0.793 228 L CB -0.561 41.538 42.059 0.067 0.000 0.927 228 L HN 0.378 nan 8.230 nan 0.000 0.446 229 A N -1.517 121.327 122.820 0.040 0.000 2.147 229 A HA 0.058 4.383 4.320 0.008 0.000 0.211 229 A C 1.367 178.963 177.584 0.020 0.000 1.160 229 A CA 0.128 52.182 52.037 0.029 0.000 0.781 229 A CB 0.001 19.016 19.000 0.026 0.000 0.842 229 A HN 0.237 nan 8.150 nan 0.000 0.475 230 S N -0.143 115.568 115.700 0.019 0.000 2.584 230 S HA 0.432 4.906 4.470 0.008 0.000 0.273 230 S C -0.158 174.436 174.600 -0.010 0.000 1.311 230 S CA -0.400 57.806 58.200 0.010 0.000 1.034 230 S CB 0.832 64.040 63.200 0.013 0.000 0.939 230 S HN 0.187 nan 8.310 nan 0.000 0.513 231 V N 4.812 124.718 119.914 -0.013 0.000 2.455 231 V HA 0.337 4.461 4.120 0.008 0.000 0.273 231 V C 1.427 177.517 176.094 -0.008 0.000 1.045 231 V CA 0.423 62.708 62.300 -0.025 0.000 0.976 231 V CB 0.842 32.648 31.823 -0.027 0.000 0.993 231 V HN 1.105 nan 8.190 nan 0.000 0.475 232 G N 2.969 111.772 108.800 0.005 0.000 3.088 232 G HA2 0.547 4.512 3.960 0.008 0.000 0.217 232 G HA3 0.547 4.512 3.960 0.008 0.000 0.217 232 G C 0.581 175.510 174.900 0.049 0.000 1.159 232 G CA 0.594 45.768 45.100 0.124 0.000 0.760 232 G HN 1.287 nan 8.290 nan 0.000 0.550 233 G N -0.968 107.815 108.800 -0.029 0.000 2.302 233 G HA2 0.342 4.307 3.960 0.008 0.000 0.276 233 G HA3 0.342 4.307 3.960 0.008 0.000 0.276 233 G C -1.075 173.794 174.900 -0.051 0.000 1.316 233 G CA -0.140 44.916 45.100 -0.075 0.000 0.988 233 G HN 0.747 nan 8.290 nan 0.000 0.479 234 S N -0.438 115.241 115.700 -0.035 0.000 2.541 234 S HA 0.715 5.190 4.470 0.008 0.000 0.280 234 S C -0.467 174.157 174.600 0.040 0.000 1.112 234 S CA -0.391 57.814 58.200 0.009 0.000 0.925 234 S CB 1.778 64.992 63.200 0.025 0.000 1.067 234 S HN 0.970 nan 8.310 nan 0.000 0.479 235 M N 4.379 124.003 119.600 0.041 0.000 2.085 235 M HA 0.497 4.982 4.480 0.008 0.000 0.309 235 M C -1.826 174.516 176.300 0.070 0.000 0.947 235 M CA -0.696 54.637 55.300 0.056 0.000 0.918 235 M CB 0.286 32.885 32.600 -0.001 0.000 1.504 235 M HN 0.462 nan 8.290 nan 0.000 0.420 236 I N 6.815 127.434 120.570 0.082 0.000 2.297 236 I HA 0.299 4.474 4.170 0.008 0.000 0.291 236 I C -0.290 175.825 176.117 -0.003 0.000 1.033 236 I CA -0.439 60.855 61.300 -0.011 0.000 1.253 236 I CB 0.490 38.433 38.000 -0.095 0.000 1.396 236 I HN 0.741 nan 8.210 nan 0.000 0.476 237 I N 5.437 126.022 120.570 0.025 0.000 2.297 237 I HA 0.401 4.576 4.170 0.008 0.000 0.291 237 I C 1.122 177.279 176.117 0.065 0.000 1.033 237 I CA 0.163 61.555 61.300 0.153 0.000 1.253 237 I CB 1.097 39.208 38.000 0.184 0.000 1.396 237 I HN 0.878 nan 8.210 nan 0.000 0.476 238 G N 3.867 112.749 108.800 0.136 0.000 2.157 238 G HA2 -0.075 3.890 3.960 0.008 0.000 0.239 238 G HA3 -0.075 3.890 3.960 0.008 0.000 0.239 238 G C 0.179 175.040 174.900 -0.064 0.000 0.982 238 G CA -0.247 44.906 45.100 0.089 0.000 0.650 238 G HN 1.124 nan 8.290 nan 0.000 0.527 239 G N -1.247 107.375 108.800 -0.298 0.000 2.548 239 G HA2 0.636 4.601 3.960 0.008 0.000 0.301 239 G HA3 0.636 4.601 3.960 0.008 0.000 0.301 239 G C -1.447 173.234 174.900 -0.365 0.000 1.349 239 G CA -0.552 44.290 45.100 -0.430 0.000 0.792 239 G HN 0.742 nan 8.290 nan 0.000 0.481 240 I N 1.081 121.573 120.570 -0.130 0.000 2.436 240 I HA 0.304 4.479 4.170 0.008 0.000 0.289 240 I C -1.169 175.034 176.117 0.143 0.000 1.010 240 I CA -0.645 60.655 61.300 0.001 0.000 1.098 240 I CB 2.177 40.136 38.000 -0.068 0.000 1.266 240 I HN 0.346 nan 8.210 nan 0.000 0.434 241 D N 5.835 126.366 120.400 0.218 0.000 2.373 241 D HA 0.151 4.796 4.640 0.008 0.000 0.227 241 D C 0.893 177.217 176.300 0.041 0.000 1.091 241 D CA -0.277 53.867 54.000 0.240 0.000 0.840 241 D CB 0.799 41.738 40.800 0.232 0.000 1.060 241 D HN 0.547 nan 8.370 nan 0.000 0.502 242 H N 1.766 120.958 119.070 0.204 0.000 2.561 242 H HA -0.086 4.475 4.556 0.008 0.000 0.278 242 H C 1.826 176.998 175.328 -0.259 0.000 1.014 242 H CA 0.840 56.904 56.048 0.027 0.000 1.211 242 H CB 0.331 30.105 29.762 0.020 0.000 1.365 242 H HN 0.387 nan 8.280 nan 0.000 0.594 243 S N 0.486 116.140 115.700 -0.077 0.000 2.522 243 S HA 0.012 4.487 4.470 0.008 0.000 0.227 243 S C 1.821 176.313 174.600 -0.180 0.000 0.986 243 S CA 0.036 58.162 58.200 -0.123 0.000 0.929 243 S CB -0.377 62.788 63.200 -0.059 0.000 0.769 243 S HN 0.289 nan 8.310 nan 0.000 0.529 244 L N 0.574 121.638 121.223 -0.265 0.000 2.591 244 L HA 0.321 4.666 4.340 0.008 0.000 0.228 244 L C 0.393 177.140 176.870 -0.205 0.000 1.133 244 L CA -0.245 54.381 54.840 -0.356 0.000 0.880 244 L CB -0.464 41.137 42.059 -0.763 0.000 1.033 244 L HN 0.582 nan 8.230 nan 0.000 0.450 245 Y N -2.370 117.802 120.300 -0.213 0.000 2.644 245 Y HA 0.703 5.258 4.550 0.008 0.000 0.338 245 Y C -0.308 175.605 175.900 0.021 0.000 1.119 245 Y CA -1.473 56.604 58.100 -0.038 0.000 1.060 245 Y CB 1.008 39.515 38.460 0.079 0.000 1.294 245 Y HN -0.100 nan 8.280 nan 0.000 0.472 246 T N -0.941 113.722 114.554 0.181 0.000 2.924 246 T HA 0.785 5.140 4.350 0.008 0.000 0.291 246 T C 0.386 175.224 174.700 0.230 0.000 1.045 246 T CA -0.219 61.930 62.100 0.082 0.000 1.015 246 T CB 1.074 69.978 68.868 0.060 0.000 1.103 246 T HN 2.290 nan 8.240 nan 0.000 0.496 247 G N 1.506 110.400 108.800 0.156 0.000 2.598 247 G HA2 -0.061 3.904 3.960 0.008 0.000 0.244 247 G HA3 -0.061 3.904 3.960 0.008 0.000 0.244 247 G C -0.177 174.901 174.900 0.297 0.000 1.302 247 G CA -0.202 45.017 45.100 0.198 0.000 0.903 247 G HN 1.229 nan 8.290 nan 0.000 0.575 248 S N -0.769 115.087 115.700 0.260 0.000 2.651 248 S HA 0.687 5.161 4.470 0.008 0.000 0.291 248 S C 0.329 174.972 174.600 0.072 0.000 1.141 248 S CA -0.561 57.744 58.200 0.174 0.000 1.027 248 S CB 1.501 64.710 63.200 0.015 0.000 1.043 248 S HN 0.645 nan 8.310 nan 0.000 0.530 249 L N 1.930 123.058 121.223 -0.160 0.000 2.305 249 L HA 0.373 4.718 4.340 0.008 0.000 0.281 249 L C -1.189 175.331 176.870 -0.584 0.000 1.085 249 L CA -0.192 54.397 54.840 -0.419 0.000 0.813 249 L CB 0.556 42.279 42.059 -0.559 0.000 1.157 249 L HN 0.638 nan 8.230 nan 0.000 0.436 250 W N 2.786 123.681 121.300 -0.675 0.000 2.632 250 W HA 0.448 5.113 4.660 0.008 0.000 0.328 250 W C -0.728 175.172 176.519 -1.031 0.000 1.044 250 W CA -0.232 56.566 57.345 -0.912 0.000 1.225 250 W CB 1.148 29.747 29.460 -1.434 0.000 1.396 250 W HN 0.206 nan 8.180 nan 0.000 0.499 251 Y N 1.421 121.522 120.300 -0.332 0.000 2.387 251 Y HA 0.523 5.078 4.550 0.008 0.000 0.336 251 Y C 0.582 176.633 175.900 0.252 0.000 1.067 251 Y CA -0.694 57.370 58.100 -0.062 0.000 1.114 251 Y CB 2.131 40.546 38.460 -0.076 0.000 1.208 251 Y HN 0.138 nan 8.280 nan 0.000 0.458 252 T N 4.800 119.670 114.554 0.527 0.000 2.829 252 T HA 0.492 4.846 4.350 0.008 0.000 0.280 252 T C -2.832 172.049 174.700 0.302 0.000 0.999 252 T CA -2.594 59.795 62.100 0.481 0.000 0.983 252 T CB 1.009 70.141 68.868 0.440 0.000 0.968 252 T HN 0.247 nan 8.240 nan 0.000 0.446 253 P HA 0.272 nan 4.420 nan 0.000 0.271 253 P C -0.517 176.892 177.300 0.182 0.000 1.218 253 P CA -0.211 62.994 63.100 0.174 0.000 0.780 253 P CB 0.319 32.103 31.700 0.140 0.000 0.901 254 I N 3.395 124.071 120.570 0.177 0.000 2.363 254 I HA 0.136 4.310 4.170 0.008 0.000 0.292 254 I C 2.007 178.226 176.117 0.170 0.000 1.075 254 I CA -0.050 61.380 61.300 0.215 0.000 1.333 254 I CB 0.430 38.589 38.000 0.265 0.000 1.415 254 I HN 0.439 nan 8.210 nan 0.000 0.502 255 R N 5.426 126.039 120.500 0.188 0.000 2.083 255 R HA -0.029 4.316 4.340 0.008 0.000 0.237 255 R C 0.732 177.108 176.300 0.127 0.000 1.137 255 R CA 1.474 57.669 56.100 0.158 0.000 0.951 255 R CB 0.275 30.689 30.300 0.190 0.000 0.851 255 R HN 0.580 nan 8.270 nan 0.000 0.434 256 R N -0.422 120.187 120.500 0.180 0.000 2.643 256 R HA 0.128 4.473 4.340 0.008 0.000 0.269 256 R C -1.615 174.782 176.300 0.163 0.000 1.037 256 R CA -0.506 55.658 56.100 0.106 0.000 0.894 256 R CB 1.718 32.029 30.300 0.019 0.000 1.238 256 R HN 0.033 nan 8.270 nan 0.000 0.459 257 E N 4.218 124.352 120.200 -0.111 0.000 1.924 257 E HA 0.121 4.476 4.350 0.008 0.000 0.261 257 E C -0.229 176.284 176.600 -0.144 0.000 1.088 257 E CA -0.083 55.980 56.400 -0.562 0.000 0.909 257 E CB 0.387 29.370 29.700 -1.194 0.000 1.112 257 E HN 0.474 nan 8.360 nan 0.000 0.425 258 W N 1.979 123.219 121.300 -0.100 0.000 4.565 258 W HA 0.186 4.850 4.660 0.007 0.000 0.169 258 W C -0.430 176.035 176.519 -0.091 0.000 3.393 258 W CA -0.200 57.107 57.345 -0.063 0.000 1.387 258 W CB -0.402 29.003 29.460 -0.092 0.000 1.999 258 W HN 0.093 nan 8.180 nan 0.000 0.487 259 Y N 0.702 120.736 120.300 -0.444 0.000 2.282 259 Y HA 0.312 4.868 4.550 0.009 0.000 0.335 259 Y C -0.104 175.679 175.900 -0.195 0.000 1.335 259 Y CA -0.291 57.563 58.100 -0.410 0.000 1.529 259 Y CB -0.036 38.025 38.460 -0.666 0.000 1.429 259 Y HN -0.154 nan 8.280 nan 0.000 0.563 260 Y N 0.911 121.385 120.300 0.290 0.000 2.632 260 Y HA 0.130 4.685 4.550 0.008 0.000 0.336 260 Y C 0.345 176.386 175.900 0.235 0.000 1.237 260 Y CA -0.331 57.964 58.100 0.324 0.000 1.595 260 Y CB -0.180 38.504 38.460 0.372 0.000 1.508 260 Y HN 0.401 nan 8.280 nan 0.000 0.480 261 E N 2.831 123.221 120.200 0.317 0.000 2.313 261 E HA 0.448 4.803 4.350 0.008 0.000 0.276 261 E C -0.740 176.015 176.600 0.259 0.000 1.031 261 E CA -0.510 56.052 56.400 0.271 0.000 0.857 261 E CB 0.889 30.828 29.700 0.399 0.000 1.040 261 E HN 0.432 nan 8.360 nan 0.000 0.408 262 V N 1.506 121.541 119.914 0.202 0.000 3.158 262 V HA 0.638 4.763 4.120 0.008 0.000 0.311 262 V C -0.494 175.680 176.094 0.134 0.000 1.181 262 V CA -0.993 61.408 62.300 0.169 0.000 1.054 262 V CB 1.698 33.613 31.823 0.154 0.000 1.085 262 V HN 0.607 nan 8.190 nan 0.000 0.446 263 I N 1.628 122.258 120.570 0.100 0.000 2.418 263 I HA 0.478 4.653 4.170 0.008 0.000 0.287 263 I C -0.767 175.369 176.117 0.032 0.000 1.008 263 I CA -0.421 60.931 61.300 0.088 0.000 1.104 263 I CB 1.834 39.895 38.000 0.100 0.000 1.264 263 I HN 0.510 nan 8.210 nan 0.000 0.438 264 I N 6.723 127.317 120.570 0.041 0.000 2.371 264 I HA 0.100 4.275 4.170 0.008 0.000 0.290 264 I C 1.166 177.330 176.117 0.080 0.000 1.028 264 I CA -0.189 61.105 61.300 -0.009 0.000 1.345 264 I CB 1.569 39.545 38.000 -0.040 0.000 1.407 264 I HN 0.497 nan 8.210 nan 0.000 0.501 265 V N 2.936 122.866 119.914 0.026 0.000 3.661 265 V HA 0.400 4.525 4.120 0.008 0.000 0.271 265 V C 0.543 176.665 176.094 0.047 0.000 1.315 265 V CA 0.110 62.448 62.300 0.064 0.000 1.072 265 V CB -0.071 31.765 31.823 0.021 0.000 0.830 265 V HN 0.874 nan 8.190 nan 0.000 0.443 266 R N -0.470 119.986 120.500 -0.073 0.000 2.664 266 R HA 0.651 4.996 4.340 0.008 0.000 0.260 266 R C -2.489 173.609 176.300 -0.338 0.000 1.062 266 R CA -0.363 55.610 56.100 -0.211 0.000 0.902 266 R CB 2.533 32.485 30.300 -0.580 0.000 1.258 266 R HN 0.054 nan 8.270 nan 0.000 0.465 267 V N 2.593 122.256 119.914 -0.418 0.000 2.638 267 V HA 0.490 4.615 4.120 0.008 0.000 0.306 267 V C -0.766 175.234 176.094 -0.156 0.000 1.052 267 V CA -0.742 61.340 62.300 -0.362 0.000 0.885 267 V CB 1.992 33.427 31.823 -0.647 0.000 0.999 267 V HN 0.781 nan 8.190 nan 0.000 0.424 268 E N 4.162 124.325 120.200 -0.062 0.000 2.288 268 E HA 0.611 4.966 4.350 0.008 0.000 0.268 268 E C -1.459 175.133 176.600 -0.014 0.000 0.885 268 E CA -0.865 55.521 56.400 -0.023 0.000 0.767 268 E CB 2.710 32.429 29.700 0.032 0.000 1.220 268 E HN 0.379 nan 8.360 nan 0.000 0.427 269 I N 3.103 123.672 120.570 -0.002 0.000 2.382 269 I HA 0.196 4.371 4.170 0.008 0.000 0.285 269 I C -0.165 175.978 176.117 0.043 0.000 1.007 269 I CA -0.661 60.652 61.300 0.023 0.000 1.142 269 I CB 0.637 38.643 38.000 0.011 0.000 1.289 269 I HN 0.593 nan 8.210 nan 0.000 0.453 270 N N 5.151 123.892 118.700 0.070 0.000 2.725 270 N HA -0.207 4.538 4.740 0.008 0.000 0.251 270 N C 1.221 176.758 175.510 0.044 0.000 1.031 270 N CA 1.342 54.434 53.050 0.069 0.000 0.720 270 N CB -0.768 37.765 38.487 0.077 0.000 0.930 270 N HN 1.110 nan 8.380 nan 0.000 0.543 271 G N -1.038 107.784 108.800 0.036 0.000 2.212 271 G HA2 -0.388 3.576 3.960 0.008 0.000 0.266 271 G HA3 -0.388 3.576 3.960 0.008 0.000 0.266 271 G C -0.031 174.871 174.900 0.004 0.000 0.978 271 G CA 0.712 45.826 45.100 0.024 0.000 0.632 271 G HN 0.702 nan 8.290 nan 0.000 0.537 272 Q N 1.032 120.834 119.800 0.003 0.000 2.314 272 Q HA 0.432 4.777 4.340 0.008 0.000 0.257 272 Q C -0.366 175.619 176.000 -0.024 0.000 0.975 272 Q CA -0.616 55.181 55.803 -0.011 0.000 0.933 272 Q CB 0.542 29.277 28.738 -0.005 0.000 1.195 272 Q HN 0.235 nan 8.270 nan 0.000 0.426 273 D N 3.703 124.079 120.400 -0.041 0.000 2.450 273 D HA -0.087 4.557 4.640 0.008 0.000 0.247 273 D C 0.666 176.954 176.300 -0.019 0.000 1.162 273 D CA 0.030 53.998 54.000 -0.053 0.000 0.879 273 D CB 0.904 41.661 40.800 -0.072 0.000 1.163 273 D HN 0.616 nan 8.370 nan 0.000 0.472 274 L N 4.222 125.447 121.223 0.003 0.000 2.265 274 L HA -0.033 4.312 4.340 0.008 0.000 0.215 274 L C 1.636 178.544 176.870 0.063 0.000 1.117 274 L CA 1.237 56.104 54.840 0.046 0.000 0.782 274 L CB -0.664 41.449 42.059 0.090 0.000 0.914 274 L HN 0.761 nan 8.230 nan 0.000 0.441 275 K N -0.790 119.647 120.400 0.062 0.000 3.160 275 K HA -0.231 4.094 4.320 0.008 0.000 0.280 275 K C -0.042 176.556 176.600 -0.003 0.000 1.154 275 K CA 0.506 56.805 56.287 0.019 0.000 0.822 275 K CB -1.026 31.468 32.500 -0.010 0.000 1.239 275 K HN 0.335 nan 8.250 nan 0.000 0.489 276 M N 0.584 120.187 119.600 0.005 0.000 2.359 276 M HA 0.124 4.609 4.480 0.008 0.000 0.322 276 M C 0.391 176.525 176.300 -0.277 0.000 1.166 276 M CA -0.558 54.645 55.300 -0.161 0.000 1.067 276 M CB 0.685 33.133 32.600 -0.254 0.000 1.523 276 M HN 0.032 nan 8.290 nan 0.000 0.467 277 D N 1.341 121.585 120.400 -0.259 0.000 2.487 277 D HA -0.027 4.617 4.640 0.008 0.000 0.243 277 D C 1.099 177.162 176.300 -0.396 0.000 1.154 277 D CA -0.159 53.703 54.000 -0.229 0.000 0.876 277 D CB 0.969 41.670 40.800 -0.165 0.000 1.161 277 D HN 0.855 nan 8.370 nan 0.000 0.478 278 c N 3.762 122.197 118.600 -0.275 0.000 2.409 278 c HA -0.065 4.510 4.570 0.008 0.000 0.284 278 c C 2.272 176.262 174.090 -0.168 0.000 1.354 278 c CA 0.226 56.412 56.329 -0.239 0.000 1.787 278 c CB -0.795 41.746 42.510 0.052 0.000 1.900 278 c HN 0.711 nan 8.230 nan 0.000 0.520 279 K N 0.833 121.164 120.400 -0.114 0.000 2.147 279 K HA -0.123 4.202 4.320 0.008 0.000 0.205 279 K C 2.185 178.769 176.600 -0.027 0.000 1.049 279 K CA 1.413 57.699 56.287 -0.001 0.000 0.936 279 K CB -0.136 32.385 32.500 0.036 0.000 0.722 279 K HN 0.518 nan 8.250 nan 0.000 0.446 280 E N -0.120 119.961 120.200 -0.199 0.000 2.153 280 E HA -0.208 4.147 4.350 0.008 0.000 0.194 280 E C 1.792 178.378 176.600 -0.023 0.000 0.988 280 E CA 1.330 57.631 56.400 -0.165 0.000 0.811 280 E CB -0.272 29.258 29.700 -0.284 0.000 0.746 280 E HN 0.570 nan 8.360 nan 0.000 0.466 281 Y N 0.723 121.052 120.300 0.049 0.000 2.421 281 Y HA -0.045 4.509 4.550 0.008 0.000 0.292 281 Y C 1.418 177.345 175.900 0.046 0.000 1.136 281 Y CA 0.355 58.476 58.100 0.036 0.000 1.255 281 Y CB 0.171 38.637 38.460 0.010 0.000 0.991 281 Y HN 0.015 nan 8.280 nan 0.000 0.552 282 N N -0.953 117.869 118.700 0.204 0.000 2.338 282 N HA -0.006 4.738 4.740 0.008 0.000 0.251 282 N C -1.177 174.419 175.510 0.144 0.000 1.199 282 N CA -0.067 53.083 53.050 0.166 0.000 0.879 282 N CB 0.249 38.848 38.487 0.186 0.000 1.159 282 N HN 0.205 nan 8.380 nan 0.000 0.514 283 Y N 2.912 123.172 120.300 -0.066 0.000 2.404 283 Y HA 0.167 4.722 4.550 0.008 0.000 0.344 283 Y C 0.724 176.490 175.900 -0.223 0.000 0.970 283 Y CA -1.202 56.727 58.100 -0.286 0.000 1.180 283 Y CB 0.604 38.870 38.460 -0.323 0.000 1.138 283 Y HN -0.007 nan 8.280 nan 0.000 0.510 284 D N 3.716 123.672 120.400 -0.740 0.000 2.339 284 D HA 0.074 4.719 4.640 0.008 0.000 0.217 284 D C -0.426 175.908 176.300 0.055 0.000 1.050 284 D CA 0.265 53.979 54.000 -0.478 0.000 0.856 284 D CB 0.104 40.672 40.800 -0.388 0.000 0.922 284 D HN 0.629 nan 8.370 nan 0.000 0.518 285 K N -2.321 118.089 120.400 0.017 0.000 2.658 285 K HA 0.548 4.873 4.320 0.008 0.000 0.293 285 K C -1.622 174.998 176.600 0.032 0.000 1.026 285 K CA -0.871 55.487 56.287 0.119 0.000 0.871 285 K CB 1.000 33.596 32.500 0.159 0.000 1.524 285 K HN -0.190 nan 8.250 nan 0.000 0.400 286 S N 1.011 116.749 115.700 0.063 0.000 2.561 286 S HA 0.633 5.108 4.470 0.008 0.000 0.303 286 S C -0.564 174.053 174.600 0.030 0.000 1.110 286 S CA -0.845 57.375 58.200 0.033 0.000 1.034 286 S CB 0.502 63.741 63.200 0.064 0.000 1.010 286 S HN 0.566 nan 8.310 nan 0.000 0.482 287 I N -0.377 120.184 120.570 -0.014 0.000 2.934 287 I HA 0.803 4.978 4.170 0.008 0.000 0.306 287 I C -1.245 174.931 176.117 0.098 0.000 1.110 287 I CA -1.250 60.066 61.300 0.026 0.000 1.019 287 I CB 1.874 39.789 38.000 -0.142 0.000 1.227 287 I HN 0.249 nan 8.210 nan 0.000 0.434 288 V N 2.847 122.887 119.914 0.209 0.000 2.350 288 V HA 0.394 4.518 4.120 0.008 0.000 0.276 288 V C -0.899 175.353 176.094 0.263 0.000 1.028 288 V CA 0.030 62.476 62.300 0.244 0.000 0.860 288 V CB 0.847 32.832 31.823 0.270 0.000 0.990 288 V HN 0.730 nan 8.190 nan 0.000 0.453 289 D N 2.976 123.481 120.400 0.174 0.000 2.389 289 D HA 0.217 4.862 4.640 0.008 0.000 0.256 289 D C 1.072 177.432 176.300 0.100 0.000 1.239 289 D CA -0.139 53.939 54.000 0.130 0.000 0.925 289 D CB 1.867 42.710 40.800 0.073 0.000 1.145 289 D HN 0.491 nan 8.370 nan 0.000 0.542 290 S N 1.198 116.947 115.700 0.083 0.000 2.515 290 S HA 0.022 4.497 4.470 0.008 0.000 0.231 290 S C 1.681 176.304 174.600 0.038 0.000 0.987 290 S CA 0.465 58.702 58.200 0.062 0.000 0.936 290 S CB 0.140 63.350 63.200 0.017 0.000 0.766 290 S HN 0.378 nan 8.310 nan 0.000 0.528 291 G N 0.384 109.190 108.800 0.010 0.000 3.314 291 G HA2 0.387 4.352 3.960 0.008 0.000 0.238 291 G HA3 0.387 4.352 3.960 0.008 0.000 0.238 291 G C -0.138 174.750 174.900 -0.020 0.000 1.184 291 G CA -0.186 44.891 45.100 -0.038 0.000 0.806 291 G HN 0.452 nan 8.290 nan 0.000 0.536 292 T N -0.596 113.968 114.554 0.017 0.000 2.921 292 T HA 0.333 4.687 4.350 0.008 0.000 0.297 292 T C 1.122 175.847 174.700 0.041 0.000 1.013 292 T CA -0.414 61.697 62.100 0.019 0.000 0.990 292 T CB 2.062 70.937 68.868 0.012 0.000 1.023 292 T HN -0.050 nan 8.240 nan 0.000 0.447 293 T N 2.781 117.357 114.554 0.037 0.000 2.668 293 T HA -0.021 4.334 4.350 0.008 0.000 0.262 293 T C 1.097 175.825 174.700 0.046 0.000 1.045 293 T CA 1.070 63.201 62.100 0.052 0.000 1.152 293 T CB -0.133 68.758 68.868 0.038 0.000 0.864 293 T HN 0.406 nan 8.240 nan 0.000 0.419 294 N N 1.239 119.949 118.700 0.017 0.000 2.445 294 N HA 0.338 5.083 4.740 0.008 0.000 0.264 294 N C -0.676 174.836 175.510 0.002 0.000 1.227 294 N CA -0.681 52.367 53.050 -0.004 0.000 0.963 294 N CB 0.222 38.685 38.487 -0.040 0.000 1.188 294 N HN 0.100 nan 8.380 nan 0.000 0.491 295 L N 1.219 122.435 121.223 -0.012 0.000 2.361 295 L HA 0.260 4.605 4.340 0.008 0.000 0.278 295 L C -0.211 176.647 176.870 -0.020 0.000 1.113 295 L CA 0.175 55.013 54.840 -0.005 0.000 0.849 295 L CB -0.117 41.934 42.059 -0.013 0.000 1.155 295 L HN 0.377 nan 8.230 nan 0.000 0.452 296 R N 5.912 126.403 120.500 -0.015 0.000 2.460 296 R HA 0.714 5.059 4.340 0.008 0.000 0.303 296 R C -1.215 175.088 176.300 0.005 0.000 0.968 296 R CA -0.738 55.345 56.100 -0.027 0.000 0.889 296 R CB 1.404 31.669 30.300 -0.057 0.000 1.123 296 R HN 0.618 nan 8.270 nan 0.000 0.455 297 L N 3.410 124.662 121.223 0.048 0.000 2.354 297 L HA 0.527 4.872 4.340 0.008 0.000 0.269 297 L C -2.339 174.585 176.870 0.090 0.000 1.005 297 L CA -2.765 52.137 54.840 0.102 0.000 0.819 297 L CB 2.220 44.399 42.059 0.200 0.000 1.311 297 L HN 0.282 nan 8.230 nan 0.000 0.423 298 P HA -0.023 nan 4.420 nan 0.000 0.265 298 P C 0.290 177.674 177.300 0.139 0.000 1.187 298 P CA -0.044 63.105 63.100 0.081 0.000 0.766 298 P CB 0.667 32.441 31.700 0.123 0.000 0.820 299 K N 3.567 124.031 120.400 0.108 0.000 2.066 299 K HA -0.302 4.022 4.320 0.008 0.000 0.221 299 K C 1.439 178.152 176.600 0.187 0.000 1.056 299 K CA 2.215 58.585 56.287 0.138 0.000 0.950 299 K CB -0.181 32.377 32.500 0.097 0.000 0.726 299 K HN 0.297 nan 8.250 nan 0.000 0.456 300 K N -0.157 120.326 120.400 0.138 0.000 2.097 300 K HA -0.090 4.234 4.320 0.008 0.000 0.205 300 K C 2.026 178.692 176.600 0.111 0.000 1.050 300 K CA 1.399 57.746 56.287 0.101 0.000 0.938 300 K CB 0.055 32.582 32.500 0.046 0.000 0.718 300 K HN 0.045 nan 8.250 nan 0.000 0.442 301 V N 0.922 120.927 119.914 0.151 0.000 2.379 301 V HA -0.214 3.910 4.120 0.008 0.000 0.245 301 V C 1.926 178.117 176.094 0.162 0.000 1.044 301 V CA 1.491 63.898 62.300 0.178 0.000 1.036 301 V CB -0.508 31.462 31.823 0.245 0.000 0.664 301 V HN 0.212 nan 8.190 nan 0.000 0.453 302 F N 1.458 121.446 119.950 0.063 0.000 2.102 302 F HA -0.186 4.346 4.527 0.008 0.000 0.298 302 F C 2.370 178.203 175.800 0.055 0.000 1.105 302 F CA 2.145 60.181 58.000 0.060 0.000 1.239 302 F CB -0.225 38.812 39.000 0.061 0.000 0.991 302 F HN 0.194 nan 8.300 nan 0.000 0.474 303 E N 0.201 120.459 120.200 0.096 0.000 2.077 303 E HA -0.212 4.143 4.350 0.008 0.000 0.193 303 E C 2.364 178.894 176.600 -0.116 0.000 0.989 303 E CA 1.151 57.532 56.400 -0.030 0.000 0.800 303 E CB -0.449 29.292 29.700 0.069 0.000 0.746 303 E HN 0.515 nan 8.360 nan 0.000 0.452 304 A N 1.361 124.150 122.820 -0.052 0.000 1.898 304 A HA -0.069 4.255 4.320 0.008 0.000 0.216 304 A C 2.379 179.905 177.584 -0.097 0.000 1.181 304 A CA 1.582 53.587 52.037 -0.054 0.000 0.620 304 A CB -0.661 18.342 19.000 0.006 0.000 0.819 304 A HN 0.291 nan 8.150 nan 0.000 0.442 305 A N -0.713 122.044 122.820 -0.106 0.000 1.877 305 A HA -0.052 4.273 4.320 0.008 0.000 0.216 305 A C 2.335 179.797 177.584 -0.204 0.000 1.186 305 A CA 1.844 53.807 52.037 -0.123 0.000 0.620 305 A CB -1.189 17.756 19.000 -0.091 0.000 0.822 305 A HN 0.742 nan 8.150 nan 0.000 0.443 306 V N 0.224 119.913 119.914 -0.375 0.000 2.343 306 V HA -0.259 3.866 4.120 0.008 0.000 0.247 306 V C 2.486 178.295 176.094 -0.475 0.000 1.051 306 V CA 2.805 64.816 62.300 -0.481 0.000 1.036 306 V CB -0.533 30.875 31.823 -0.692 0.000 0.654 306 V HN 0.713 nan 8.190 nan 0.000 0.451 307 K N -0.576 119.622 120.400 -0.337 0.000 2.063 307 K HA -0.196 4.128 4.320 0.008 0.000 0.208 307 K C 2.416 178.890 176.600 -0.210 0.000 1.048 307 K CA 1.983 58.112 56.287 -0.263 0.000 0.928 307 K CB -0.401 31.998 32.500 -0.168 0.000 0.713 307 K HN 0.500 nan 8.250 nan 0.000 0.442 308 S N 0.383 115.989 115.700 -0.157 0.000 2.368 308 S HA -0.057 4.418 4.470 0.008 0.000 0.224 308 S C 1.905 176.461 174.600 -0.075 0.000 1.029 308 S CA 1.019 59.162 58.200 -0.094 0.000 0.988 308 S CB -0.213 62.951 63.200 -0.060 0.000 0.838 308 S HN 0.346 nan 8.310 nan 0.000 0.462 309 I N 1.067 121.583 120.570 -0.091 0.000 2.226 309 I HA -0.178 3.997 4.170 0.008 0.000 0.245 309 I C 2.569 178.670 176.117 -0.027 0.000 1.100 309 I CA 1.214 62.528 61.300 0.023 0.000 1.374 309 I CB -0.273 37.803 38.000 0.127 0.000 1.057 309 I HN 0.251 nan 8.210 nan 0.000 0.413 310 K N 0.901 121.106 120.400 -0.326 0.000 2.032 310 K HA -0.167 4.158 4.320 0.008 0.000 0.209 310 K C 2.292 178.842 176.600 -0.084 0.000 1.048 310 K CA 1.616 57.721 56.287 -0.303 0.000 0.927 310 K CB -0.307 31.871 32.500 -0.538 0.000 0.712 310 K HN 0.311 nan 8.250 nan 0.000 0.441 311 A N 1.353 124.114 122.820 -0.098 0.000 1.902 311 A HA -0.150 4.175 4.320 0.008 0.000 0.217 311 A C 2.337 179.912 177.584 -0.015 0.000 1.181 311 A CA 1.956 53.963 52.037 -0.051 0.000 0.623 311 A CB -0.704 18.263 19.000 -0.055 0.000 0.818 311 A HN 0.363 nan 8.150 nan 0.000 0.443 312 A N 0.043 122.866 122.820 0.005 0.000 1.930 312 A HA -0.011 4.314 4.320 0.008 0.000 0.217 312 A C 2.179 179.773 177.584 0.017 0.000 1.175 312 A CA 1.948 54.003 52.037 0.029 0.000 0.627 312 A CB -0.672 18.371 19.000 0.072 0.000 0.815 312 A HN 1.046 nan 8.150 nan 0.000 0.443 313 S N -0.007 115.704 115.700 0.019 0.000 2.622 313 S HA 0.094 4.568 4.470 0.008 0.000 0.236 313 S C 1.373 175.989 174.600 0.026 0.000 0.956 313 S CA 0.612 58.781 58.200 -0.052 0.000 0.971 313 S CB -0.439 62.669 63.200 -0.154 0.000 0.782 313 S HN 0.768 nan 8.310 nan 0.000 0.468 314 S N 1.964 117.674 115.700 0.016 0.000 2.465 314 S HA -0.177 4.298 4.470 0.008 0.000 0.241 314 S C 1.882 176.467 174.600 -0.025 0.000 1.000 314 S CA 1.412 59.616 58.200 0.006 0.000 0.964 314 S CB -1.546 61.648 63.200 -0.009 0.000 0.763 314 S HN 0.784 nan 8.310 nan 0.000 0.512 315 T N -1.366 113.165 114.554 -0.037 0.000 3.051 315 T HA 0.078 4.433 4.350 0.008 0.000 0.269 315 T C 0.393 175.043 174.700 -0.084 0.000 1.127 315 T CA 0.786 62.855 62.100 -0.051 0.000 1.107 315 T CB -0.391 68.451 68.868 -0.042 0.000 0.898 315 T HN 0.677 nan 8.240 nan 0.000 0.517 316 E N 0.381 120.503 120.200 -0.129 0.000 2.256 316 E HA 0.508 4.862 4.350 0.008 0.000 0.268 316 E C -1.188 175.124 176.600 -0.481 0.000 0.877 316 E CA -0.944 55.267 56.400 -0.314 0.000 0.757 316 E CB 1.508 31.013 29.700 -0.325 0.000 1.183 316 E HN 0.159 nan 8.360 nan 0.000 0.418 317 K N 4.058 124.171 120.400 -0.478 0.000 2.234 317 K HA 0.374 4.698 4.320 0.008 0.000 0.277 317 K C -1.714 174.578 176.600 -0.513 0.000 1.038 317 K CA -0.208 55.896 56.287 -0.305 0.000 0.888 317 K CB 0.440 32.862 32.500 -0.130 0.000 1.091 317 K HN 0.297 nan 8.250 nan 0.000 0.467 318 F N 5.283 125.326 119.950 0.155 0.000 2.458 318 F HA 0.456 4.988 4.527 0.008 0.000 0.330 318 F C -1.621 174.268 175.800 0.148 0.000 1.082 318 F CA -2.218 55.782 58.000 -0.002 0.000 0.995 318 F CB 1.266 40.080 39.000 -0.309 0.000 1.170 318 F HN 0.532 nan 8.300 nan 0.000 0.478 319 P HA 0.054 nan 4.420 nan 0.000 0.272 319 P C -0.103 177.398 177.300 0.335 0.000 1.230 319 P CA -0.123 63.109 63.100 0.221 0.000 0.788 319 P CB 0.998 32.775 31.700 0.128 0.000 0.949 320 D N 1.645 122.227 120.400 0.303 0.000 2.158 320 D HA -0.130 4.514 4.640 0.008 0.000 0.197 320 D C 2.189 178.664 176.300 0.292 0.000 0.995 320 D CA 1.970 56.170 54.000 0.335 0.000 0.846 320 D CB -0.894 40.038 40.800 0.220 0.000 0.941 320 D HN 0.627 nan 8.370 nan 0.000 0.456 321 G N -0.112 108.815 108.800 0.212 0.000 2.432 321 G HA2 -0.276 3.689 3.960 0.008 0.000 0.219 321 G HA3 -0.276 3.689 3.960 0.008 0.000 0.219 321 G C 1.451 176.453 174.900 0.168 0.000 1.135 321 G CA 0.383 45.584 45.100 0.169 0.000 0.767 321 G HN 0.271 nan 8.290 nan 0.000 0.550 322 F N 0.442 120.392 119.950 -0.001 0.000 2.084 322 F HA 0.002 4.534 4.527 0.008 0.000 0.296 322 F C 2.244 177.962 175.800 -0.138 0.000 1.111 322 F CA 1.176 59.081 58.000 -0.159 0.000 1.224 322 F CB -0.380 38.386 39.000 -0.391 0.000 0.991 322 F HN 0.224 nan 8.300 nan 0.000 0.471 323 W N 0.433 121.698 121.300 -0.057 0.000 2.465 323 W HA -0.007 4.657 4.660 0.008 0.000 0.268 323 W C 1.830 178.460 176.519 0.185 0.000 1.242 323 W CA 0.350 57.587 57.345 -0.179 0.000 1.248 323 W CB -0.473 28.940 29.460 -0.078 0.000 1.118 323 W HN 0.000 nan 8.180 nan 0.000 0.587 324 L N 0.372 121.798 121.223 0.338 0.000 2.599 324 L HA 0.227 4.571 4.340 0.008 0.000 0.230 324 L C 1.930 178.917 176.870 0.194 0.000 1.141 324 L CA 0.705 55.716 54.840 0.285 0.000 0.877 324 L CB -0.827 41.352 42.059 0.201 0.000 1.009 324 L HN 0.259 nan 8.230 nan 0.000 0.447 325 G N 0.180 109.079 108.800 0.165 0.000 2.155 325 G HA2 -0.309 3.656 3.960 0.008 0.000 0.257 325 G HA3 -0.309 3.656 3.960 0.008 0.000 0.257 325 G C 0.734 175.670 174.900 0.060 0.000 0.983 325 G CA 0.734 45.888 45.100 0.091 0.000 0.676 325 G HN 0.500 nan 8.290 nan 0.000 0.528 326 E N -0.793 119.450 120.200 0.072 0.000 2.201 326 E HA 0.125 4.480 4.350 0.008 0.000 0.193 326 E C 1.252 177.897 176.600 0.075 0.000 0.957 326 E CA 0.387 56.828 56.400 0.069 0.000 0.858 326 E CB 0.267 30.012 29.700 0.075 0.000 0.816 326 E HN 0.574 nan 8.360 nan 0.000 0.475 327 Q N 1.635 121.494 119.800 0.098 0.000 2.282 327 Q HA 0.341 4.686 4.340 0.008 0.000 0.260 327 Q C -0.702 175.397 176.000 0.166 0.000 0.964 327 Q CA -0.599 55.272 55.803 0.113 0.000 0.880 327 Q CB 1.288 30.098 28.738 0.120 0.000 1.286 327 Q HN 0.152 nan 8.270 nan 0.000 0.445 328 L N 1.851 123.145 121.223 0.118 0.000 2.439 328 L HA 0.733 5.077 4.340 0.008 0.000 0.261 328 L C -0.554 176.348 176.870 0.054 0.000 1.153 328 L CA -0.890 54.024 54.840 0.124 0.000 0.808 328 L CB 0.963 43.054 42.059 0.053 0.000 1.126 328 L HN 0.459 nan 8.230 nan 0.000 0.460 329 V N -0.233 119.669 119.914 -0.020 0.000 2.680 329 V HA 0.708 4.832 4.120 0.008 0.000 0.309 329 V C -0.326 175.558 176.094 -0.350 0.000 1.052 329 V CA -0.562 61.543 62.300 -0.325 0.000 0.908 329 V CB 1.087 32.491 31.823 -0.698 0.000 1.001 329 V HN 1.016 nan 8.190 nan 0.000 0.431 330 c N 3.751 122.054 118.600 -0.495 0.000 2.634 330 c HA 0.799 5.374 4.570 0.008 0.000 0.313 330 c C -0.786 173.030 174.090 -0.458 0.000 1.198 330 c CA -0.431 55.717 56.329 -0.301 0.000 1.605 330 c CB 1.587 44.003 42.510 -0.157 0.000 2.196 330 c HN 0.988 nan 8.230 nan 0.000 0.486 331 W N 1.091 122.407 121.300 0.027 0.000 2.950 331 W HA 0.412 5.077 4.660 0.008 0.000 0.340 331 W C -0.172 176.352 176.519 0.009 0.000 1.139 331 W CA -0.440 56.915 57.345 0.016 0.000 1.188 331 W CB 1.234 30.701 29.460 0.012 0.000 1.426 331 W HN 0.718 nan 8.180 nan 0.000 0.531 332 Q N 1.635 121.576 119.800 0.235 0.000 2.333 332 Q HA 0.256 4.600 4.340 0.008 0.000 0.299 332 Q C 0.412 176.495 176.000 0.137 0.000 1.067 332 Q CA 0.185 56.069 55.803 0.135 0.000 0.943 332 Q CB 0.867 29.667 28.738 0.104 0.000 1.233 332 Q HN 0.471 nan 8.270 nan 0.000 0.401 333 A N 3.197 126.071 122.820 0.091 0.000 2.592 333 A HA 0.226 4.551 4.320 0.008 0.000 0.250 333 A C 1.259 178.891 177.584 0.079 0.000 1.017 333 A CA 0.926 53.009 52.037 0.077 0.000 0.794 333 A CB -1.103 17.923 19.000 0.042 0.000 0.917 333 A HN 1.451 nan 8.150 nan 0.000 0.515 334 G N 1.858 110.716 108.800 0.096 0.000 2.184 334 G HA2 -0.277 3.688 3.960 0.008 0.000 0.264 334 G HA3 -0.277 3.688 3.960 0.008 0.000 0.264 334 G C 0.901 175.844 174.900 0.071 0.000 0.975 334 G CA 1.340 46.496 45.100 0.092 0.000 0.642 334 G HN 2.222 nan 8.290 nan 0.000 0.536 335 T N -1.478 113.108 114.554 0.052 0.000 3.105 335 T HA 0.391 4.746 4.350 0.008 0.000 0.253 335 T C 0.942 175.495 174.700 -0.244 0.000 1.047 335 T CA 0.920 63.008 62.100 -0.020 0.000 0.944 335 T CB 0.138 69.033 68.868 0.045 0.000 1.016 335 T HN 0.407 nan 8.240 nan 0.000 0.544 336 T N 5.896 120.234 114.554 -0.361 0.000 2.800 336 T HA 0.135 4.490 4.350 0.008 0.000 0.283 336 T C -2.137 171.906 174.700 -1.096 0.000 0.999 336 T CA -0.483 60.981 62.100 -1.060 0.000 1.176 336 T CB 0.592 68.741 68.868 -1.198 0.000 0.973 336 T HN 0.271 nan 8.240 nan 0.000 0.519 337 P HA 0.142 nan 4.420 nan 0.000 0.220 337 P C 0.281 177.408 177.300 -0.288 0.000 1.806 337 P CA -0.432 62.348 63.100 -0.534 0.000 0.976 337 P CB -0.290 31.172 31.700 -0.396 0.000 1.952 338 W N 2.241 123.466 121.300 -0.125 0.000 2.305 338 W HA -0.312 4.353 4.660 0.008 0.000 0.308 338 W C 2.165 178.744 176.519 0.100 0.000 1.226 338 W CA 1.736 59.066 57.345 -0.023 0.000 1.253 338 W CB -1.510 27.920 29.460 -0.049 0.000 1.146 338 W HN 0.301 nan 8.180 nan 0.000 0.507 339 N N 1.503 120.367 118.700 0.273 0.000 2.272 339 N HA -0.220 4.525 4.740 0.008 0.000 0.185 339 N C 1.470 177.052 175.510 0.120 0.000 1.014 339 N CA 2.106 55.260 53.050 0.173 0.000 0.870 339 N CB -1.095 37.437 38.487 0.075 0.000 0.975 339 N HN 0.452 nan 8.380 nan 0.000 0.433 340 I N -3.705 116.911 120.570 0.076 0.000 2.761 340 I HA 0.170 4.345 4.170 0.008 0.000 0.261 340 I C -0.316 175.769 176.117 -0.055 0.000 1.198 340 I CA 0.062 61.342 61.300 -0.033 0.000 1.482 340 I CB -0.239 37.684 38.000 -0.128 0.000 1.100 340 I HN -0.150 nan 8.210 nan 0.000 0.445 341 F N 3.694 123.743 119.950 0.165 0.000 2.384 341 F HA 0.504 5.036 4.527 0.008 0.000 0.338 341 F C -1.931 174.030 175.800 0.267 0.000 1.103 341 F CA -2.530 55.626 58.000 0.260 0.000 1.157 341 F CB 0.365 39.522 39.000 0.261 0.000 1.167 341 F HN -0.092 nan 8.300 nan 0.000 0.529 342 P HA 0.239 nan 4.420 nan 0.000 0.278 342 P C -0.830 176.714 177.300 0.407 0.000 1.258 342 P CA -0.352 62.953 63.100 0.341 0.000 0.811 342 P CB 1.616 33.465 31.700 0.249 0.000 1.063 343 V N -0.659 119.418 119.914 0.272 0.000 2.953 343 V HA 0.474 4.599 4.120 0.008 0.000 0.304 343 V C 0.058 176.272 176.094 0.200 0.000 1.073 343 V CA -0.470 61.982 62.300 0.253 0.000 1.064 343 V CB 0.230 32.149 31.823 0.159 0.000 1.047 343 V HN 0.294 nan 8.190 nan 0.000 0.478 344 I N 2.669 123.346 120.570 0.179 0.000 2.436 344 I HA 0.456 4.631 4.170 0.008 0.000 0.289 344 I C -0.134 175.997 176.117 0.023 0.000 1.010 344 I CA -0.160 61.182 61.300 0.069 0.000 1.098 344 I CB 2.007 40.016 38.000 0.014 0.000 1.266 344 I HN 0.697 nan 8.210 nan 0.000 0.434 345 S N 7.092 122.773 115.700 -0.031 0.000 2.449 345 S HA 0.631 5.106 4.470 0.008 0.000 0.310 345 S C -0.439 174.072 174.600 -0.147 0.000 1.096 345 S CA -0.620 57.510 58.200 -0.117 0.000 1.095 345 S CB 1.286 64.399 63.200 -0.146 0.000 1.007 345 S HN 0.357 nan 8.310 nan 0.000 0.474 346 L N 3.755 124.824 121.223 -0.257 0.000 2.298 346 L HA 0.483 4.827 4.340 0.008 0.000 0.284 346 L C -1.274 175.362 176.870 -0.390 0.000 1.013 346 L CA -0.779 53.893 54.840 -0.279 0.000 0.824 346 L CB 0.671 42.545 42.059 -0.309 0.000 1.221 346 L HN 0.609 nan 8.230 nan 0.000 0.418 347 Y N 3.913 123.961 120.300 -0.419 0.000 2.313 347 Y HA 0.505 5.059 4.550 0.008 0.000 0.332 347 Y C 0.136 175.755 175.900 -0.469 0.000 1.071 347 Y CA -0.299 57.531 58.100 -0.452 0.000 1.169 347 Y CB 1.141 39.383 38.460 -0.363 0.000 1.192 347 Y HN 0.367 nan 8.280 nan 0.000 0.487 348 L N 3.954 124.831 121.223 -0.577 0.000 2.342 348 L HA 0.489 4.834 4.340 0.008 0.000 0.271 348 L C -0.026 176.645 176.870 -0.331 0.000 1.008 348 L CA -1.145 53.373 54.840 -0.538 0.000 0.818 348 L CB 1.835 43.373 42.059 -0.869 0.000 1.296 348 L HN 0.605 nan 8.230 nan 0.000 0.427 349 M N 1.487 121.038 119.600 -0.082 0.000 2.260 349 M HA 0.182 4.666 4.480 0.008 0.000 0.348 349 M C 0.489 176.910 176.300 0.203 0.000 1.342 349 M CA 0.341 55.681 55.300 0.067 0.000 1.040 349 M CB 0.586 33.240 32.600 0.092 0.000 1.810 349 M HN 0.716 nan 8.290 nan 0.000 0.453 350 G N 3.346 112.316 108.800 0.283 0.000 2.557 350 G HA2 0.199 4.163 3.960 0.008 0.000 0.292 350 G HA3 0.199 4.163 3.960 0.008 0.000 0.292 350 G C 0.101 175.176 174.900 0.291 0.000 1.237 350 G CA -0.447 44.910 45.100 0.428 0.000 0.978 350 G HN 0.896 nan 8.290 nan 0.000 0.498 351 E N -1.433 118.927 120.200 0.268 0.000 2.299 351 E HA 0.015 4.370 4.350 0.008 0.000 0.193 351 E C 0.444 177.119 176.600 0.125 0.000 0.998 351 E CA 0.194 56.694 56.400 0.166 0.000 0.851 351 E CB 0.386 30.158 29.700 0.121 0.000 0.795 351 E HN 0.090 nan 8.360 nan 0.000 0.492 352 V N 2.295 122.296 119.914 0.146 0.000 2.481 352 V HA 0.061 4.185 4.120 0.008 0.000 0.286 352 V C 0.346 176.508 176.094 0.112 0.000 1.042 352 V CA -0.502 61.865 62.300 0.112 0.000 0.928 352 V CB 1.565 33.455 31.823 0.112 0.000 0.986 352 V HN 0.088 nan 8.190 nan 0.000 0.462 353 T N 5.180 119.784 114.554 0.083 0.000 2.933 353 T HA 0.012 4.367 4.350 0.008 0.000 0.306 353 T C 0.903 175.652 174.700 0.082 0.000 1.045 353 T CA 0.268 62.413 62.100 0.075 0.000 1.143 353 T CB -0.235 68.666 68.868 0.055 0.000 1.003 353 T HN 0.842 nan 8.240 nan 0.000 0.540 354 N N 0.304 119.053 118.700 0.082 0.000 2.753 354 N HA -0.172 4.573 4.740 0.008 0.000 0.251 354 N C -0.169 175.406 175.510 0.108 0.000 1.097 354 N CA 0.994 54.093 53.050 0.082 0.000 0.786 354 N CB -0.863 37.663 38.487 0.065 0.000 1.137 354 N HN 0.856 nan 8.380 nan 0.000 0.566 355 Q N 0.388 120.270 119.800 0.137 0.000 2.353 355 Q HA 0.607 4.952 4.340 0.008 0.000 0.268 355 Q C -0.497 175.635 176.000 0.220 0.000 1.045 355 Q CA -0.527 55.384 55.803 0.180 0.000 0.811 355 Q CB 1.474 30.332 28.738 0.201 0.000 1.305 355 Q HN 0.308 nan 8.270 nan 0.000 0.447 356 S N 2.181 118.032 115.700 0.251 0.000 2.709 356 S HA 0.879 5.354 4.470 0.008 0.000 0.302 356 S C -0.869 173.923 174.600 0.321 0.000 1.127 356 S CA -0.719 57.633 58.200 0.252 0.000 0.905 356 S CB 1.157 64.477 63.200 0.199 0.000 1.151 356 S HN 0.592 nan 8.310 nan 0.000 0.510 357 F N -1.378 118.605 119.950 0.054 0.000 2.664 357 F HA 0.869 5.400 4.527 0.008 0.000 0.317 357 F C -0.721 174.916 175.800 -0.271 0.000 1.108 357 F CA -1.313 56.566 58.000 -0.201 0.000 0.957 357 F CB 1.389 40.016 39.000 -0.622 0.000 1.365 357 F HN 0.946 nan 8.300 nan 0.000 0.475 358 R N 2.053 122.340 120.500 -0.354 0.000 2.807 358 R HA 0.844 5.188 4.340 0.008 0.000 0.276 358 R C -1.488 174.543 176.300 -0.449 0.000 0.979 358 R CA -0.948 54.696 56.100 -0.759 0.000 0.928 358 R CB 2.539 32.016 30.300 -1.371 0.000 1.191 358 R HN 1.010 nan 8.270 nan 0.000 0.471 359 I N -0.819 119.434 120.570 -0.529 0.000 2.433 359 I HA 0.516 4.691 4.170 0.008 0.000 0.292 359 I C -1.112 174.881 176.117 -0.208 0.000 1.001 359 I CA -0.688 60.355 61.300 -0.428 0.000 1.119 359 I CB 2.557 39.984 38.000 -0.954 0.000 1.289 359 I HN 0.511 nan 8.210 nan 0.000 0.438 360 T N 7.691 122.271 114.554 0.043 0.000 2.786 360 T HA 0.594 4.949 4.350 0.008 0.000 0.283 360 T C -0.236 174.587 174.700 0.205 0.000 0.992 360 T CA -0.393 61.753 62.100 0.076 0.000 0.954 360 T CB 1.349 70.229 68.868 0.020 0.000 0.934 360 T HN 0.669 nan 8.240 nan 0.000 0.440 361 I N 1.738 122.420 120.570 0.186 0.000 2.562 361 I HA 0.705 4.880 4.170 0.008 0.000 0.301 361 I C -0.956 175.271 176.117 0.184 0.000 1.003 361 I CA -1.117 60.290 61.300 0.179 0.000 1.127 361 I CB 1.153 39.298 38.000 0.241 0.000 1.304 361 I HN 0.454 nan 8.210 nan 0.000 0.446 362 L N 5.190 126.470 121.223 0.095 0.000 2.400 362 L HA 0.527 4.872 4.340 0.008 0.000 0.264 362 L C -1.406 175.370 176.870 -0.156 0.000 1.061 362 L CA -1.816 53.050 54.840 0.043 0.000 0.799 362 L CB 1.083 43.117 42.059 -0.042 0.000 1.240 362 L HN 0.480 nan 8.230 nan 0.000 0.461 363 P HA -0.159 nan 4.420 nan 0.000 0.222 363 P C 0.879 177.876 177.300 -0.506 0.000 1.147 363 P CA 1.120 63.640 63.100 -0.967 0.000 0.790 363 P CB 0.288 31.792 31.700 -0.327 0.000 0.780 364 Q N -0.535 118.970 119.800 -0.492 0.000 2.364 364 Q HA -0.157 4.188 4.340 0.008 0.000 0.209 364 Q C 2.180 178.034 176.000 -0.243 0.000 0.977 364 Q CA 1.451 56.904 55.803 -0.584 0.000 0.885 364 Q CB -0.407 27.881 28.738 -0.751 0.000 0.941 364 Q HN 0.319 nan 8.270 nan 0.000 0.464 365 Q N -1.630 118.066 119.800 -0.172 0.000 2.178 365 Q HA -0.031 4.314 4.340 0.008 0.000 0.195 365 Q C 1.383 177.402 176.000 0.032 0.000 0.960 365 Q CA 1.003 56.783 55.803 -0.037 0.000 0.843 365 Q CB -0.097 28.649 28.738 0.013 0.000 0.927 365 Q HN 0.672 nan 8.270 nan 0.000 0.487 366 Y N -1.017 119.302 120.300 0.031 0.000 2.546 366 Y HA 0.335 4.890 4.550 0.008 0.000 0.287 366 Y C -0.187 175.720 175.900 0.011 0.000 1.158 366 Y CA -0.122 57.980 58.100 0.003 0.000 1.307 366 Y CB -0.122 38.333 38.460 -0.008 0.000 1.036 366 Y HN -0.153 nan 8.280 nan 0.000 0.532 367 L N 3.061 124.258 121.223 -0.043 0.000 2.276 367 L HA 0.435 4.780 4.340 0.008 0.000 0.286 367 L C -0.015 176.992 176.870 0.229 0.000 1.024 367 L CA -0.696 54.189 54.840 0.076 0.000 0.826 367 L CB 1.398 43.360 42.059 -0.162 0.000 1.211 367 L HN 0.090 nan 8.230 nan 0.000 0.422 368 R N 5.236 125.891 120.500 0.258 0.000 2.234 368 R HA 0.350 4.695 4.340 0.008 0.000 0.324 368 R C -2.442 174.037 176.300 0.299 0.000 1.054 368 R CA -1.493 54.748 56.100 0.235 0.000 0.912 368 R CB 1.018 31.399 30.300 0.134 0.000 1.030 368 R HN 0.227 nan 8.270 nan 0.000 0.455 369 P HA -0.028 nan 4.420 nan 0.000 0.267 369 P C -1.088 176.207 177.300 -0.009 0.000 1.205 369 P CA -0.169 62.964 63.100 0.055 0.000 0.765 369 P CB 1.012 32.763 31.700 0.086 0.000 0.828 370 V N 0.003 119.864 119.914 -0.088 0.000 3.007 370 V HA 0.639 4.763 4.120 0.008 0.000 0.311 370 V C -0.400 175.655 176.094 -0.066 0.000 1.120 370 V CA -1.302 60.972 62.300 -0.043 0.000 0.980 370 V CB 2.212 34.032 31.823 -0.006 0.000 1.033 370 V HN 0.200 nan 8.190 nan 0.000 0.429 371 E N 1.787 121.966 120.200 -0.034 0.000 2.313 371 E HA 0.364 4.718 4.350 0.008 0.000 0.272 371 E C -0.277 176.303 176.600 -0.032 0.000 1.038 371 E CA -0.114 56.267 56.400 -0.032 0.000 0.863 371 E CB 1.187 30.879 29.700 -0.015 0.000 1.060 371 E HN 0.925 nan 8.360 nan 0.000 0.402 377 Q N 0.157 119.955 119.800 -0.003 0.000 2.280 377 Q HA 0.241 4.585 4.340 0.008 0.000 0.201 377 Q C -0.816 175.192 176.000 0.013 0.000 0.890 377 Q CA -0.138 55.665 55.803 0.001 0.000 0.947 377 Q CB 0.071 28.810 28.738 0.002 0.000 1.081 377 Q HN 0.531 nan 8.270 nan 0.000 0.502 378 D N 1.131 121.538 120.400 0.012 0.000 2.362 378 D HA 0.054 4.698 4.640 0.008 0.000 0.242 378 D C -0.567 175.748 176.300 0.025 0.000 1.132 378 D CA 0.272 54.290 54.000 0.031 0.000 0.907 378 D CB 0.745 41.551 40.800 0.010 0.000 1.195 378 D HN -0.079 nan 8.370 nan 0.000 0.429 379 D N 0.720 121.167 120.400 0.078 0.000 2.317 379 D HA 0.250 4.895 4.640 0.008 0.000 0.234 379 D C -0.490 175.785 176.300 -0.043 0.000 1.112 379 D CA -0.177 53.842 54.000 0.032 0.000 0.840 379 D CB 0.558 41.475 40.800 0.195 0.000 1.078 379 D HN 0.167 nan 8.370 nan 0.000 0.486 380 c N 2.810 121.207 118.600 -0.339 0.000 2.529 380 c HA 0.696 5.271 4.570 0.008 0.000 0.329 380 c C -0.650 173.057 174.090 -0.638 0.000 1.194 380 c CA -0.744 55.405 56.329 -0.299 0.000 1.779 380 c CB 0.211 42.638 42.510 -0.138 0.000 2.322 380 c HN 0.548 nan 8.230 nan 0.000 0.500 381 Y N -0.277 120.096 120.300 0.122 0.000 2.597 381 Y HA 0.537 5.092 4.550 0.008 0.000 0.340 381 Y C -0.093 175.921 175.900 0.189 0.000 1.097 381 Y CA -0.975 57.220 58.100 0.158 0.000 1.037 381 Y CB 1.262 39.838 38.460 0.193 0.000 1.305 381 Y HN 0.444 nan 8.280 nan 0.000 0.463 382 K N 1.036 121.633 120.400 0.329 0.000 2.203 382 K HA 0.410 4.735 4.320 0.008 0.000 0.251 382 K C -1.516 175.205 176.600 0.202 0.000 0.944 382 K CA -0.977 55.453 56.287 0.239 0.000 0.829 382 K CB 1.875 34.452 32.500 0.129 0.000 1.125 382 K HN 0.549 nan 8.250 nan 0.000 0.430 383 F N 2.001 121.792 119.950 -0.265 0.000 2.466 383 F HA 0.178 4.710 4.527 0.008 0.000 0.363 383 F C 0.399 176.152 175.800 -0.079 0.000 1.109 383 F CA -0.555 57.228 58.000 -0.363 0.000 1.161 383 F CB 0.450 38.838 39.000 -1.019 0.000 1.117 383 F HN 0.594 nan 8.300 nan 0.000 0.539 384 A N 8.047 130.722 122.820 -0.240 0.000 2.734 384 A HA 0.397 4.721 4.320 0.008 0.000 0.279 384 A C 0.032 177.434 177.584 -0.303 0.000 1.386 384 A CA -0.219 51.710 52.037 -0.180 0.000 0.987 384 A CB -1.203 17.786 19.000 -0.018 0.000 1.041 384 A HN 0.627 nan 8.150 nan 0.000 0.569 385 I N 0.185 120.357 120.570 -0.664 0.000 2.436 385 I HA 0.363 4.538 4.170 0.008 0.000 0.289 385 I C -0.382 175.682 176.117 -0.089 0.000 1.010 385 I CA -0.208 60.825 61.300 -0.446 0.000 1.098 385 I CB 2.183 39.800 38.000 -0.638 0.000 1.266 385 I HN 0.062 nan 8.210 nan 0.000 0.434 386 S N 4.183 119.862 115.700 -0.035 0.000 2.599 386 S HA 0.383 4.857 4.470 0.008 0.000 0.294 386 S C -0.730 173.567 174.600 -0.505 0.000 1.094 386 S CA -0.662 57.396 58.200 -0.237 0.000 0.931 386 S CB 2.194 65.292 63.200 -0.170 0.000 1.093 386 S HN 0.650 nan 8.310 nan 0.000 0.488 387 Q N 1.026 120.229 119.800 -0.995 0.000 2.340 387 Q HA 0.523 4.867 4.340 0.008 0.000 0.249 387 Q C -0.626 175.194 176.000 -0.301 0.000 0.957 387 Q CA -0.026 55.316 55.803 -0.769 0.000 0.882 387 Q CB 0.804 29.059 28.738 -0.805 0.000 1.235 387 Q HN 0.551 nan 8.270 nan 0.000 0.439 388 S N 0.963 116.565 115.700 -0.164 0.000 2.568 388 S HA 0.424 4.899 4.470 0.008 0.000 0.293 388 S C -0.180 174.365 174.600 -0.091 0.000 1.089 388 S CA -0.194 57.939 58.200 -0.113 0.000 0.945 388 S CB 1.604 64.749 63.200 -0.092 0.000 1.077 388 S HN 0.749 nan 8.310 nan 0.000 0.485 389 S N 0.817 116.459 115.700 -0.096 0.000 2.559 389 S HA 0.131 4.606 4.470 0.008 0.000 0.226 389 S C 0.738 175.241 174.600 -0.162 0.000 1.000 389 S CA 0.397 58.536 58.200 -0.101 0.000 0.948 389 S CB -0.090 63.074 63.200 -0.061 0.000 0.870 389 S HN 0.857 nan 8.310 nan 0.000 0.497 390 T N -1.693 112.763 114.554 -0.163 0.000 3.296 390 T HA 0.620 4.975 4.350 0.008 0.000 0.285 390 T C 0.875 175.448 174.700 -0.213 0.000 1.014 390 T CA 0.103 62.093 62.100 -0.185 0.000 0.920 390 T CB -0.021 68.764 68.868 -0.138 0.000 1.143 390 T HN 1.269 nan 8.240 nan 0.000 0.522 391 G N 1.136 109.803 108.800 -0.222 0.000 2.685 391 G HA2 -0.057 3.908 3.960 0.008 0.000 0.387 391 G HA3 -0.057 3.908 3.960 0.008 0.000 0.387 391 G C -0.436 174.406 174.900 -0.096 0.000 1.324 391 G CA -0.636 44.362 45.100 -0.170 0.000 0.878 391 G HN 0.507 nan 8.290 nan 0.000 0.527 392 T N 0.046 114.573 114.554 -0.046 0.000 2.884 392 T HA 0.491 4.846 4.350 0.008 0.000 0.298 392 T C 0.333 175.006 174.700 -0.045 0.000 0.998 392 T CA 0.195 62.284 62.100 -0.018 0.000 1.124 392 T CB 1.336 70.216 68.868 0.018 0.000 0.931 392 T HN 1.149 nan 8.240 nan 0.000 0.531 393 V N 4.940 124.834 119.914 -0.033 0.000 2.409 393 V HA 0.311 4.436 4.120 0.008 0.000 0.290 393 V C -0.022 176.079 176.094 0.012 0.000 1.017 393 V CA -0.683 61.600 62.300 -0.029 0.000 0.841 393 V CB 1.425 33.219 31.823 -0.048 0.000 1.003 393 V HN 0.900 nan 8.190 nan 0.000 0.426 394 M N 4.600 124.226 119.600 0.044 0.000 2.725 394 M HA 0.357 4.842 4.480 0.008 0.000 0.322 394 M C 1.002 177.364 176.300 0.103 0.000 1.393 394 M CA 0.118 55.466 55.300 0.079 0.000 1.452 394 M CB 0.464 33.130 32.600 0.110 0.000 1.242 394 M HN 0.798 nan 8.290 nan 0.000 0.487 395 G N 0.933 109.782 108.800 0.081 0.000 2.553 395 G HA2 0.436 4.401 3.960 0.008 0.000 0.278 395 G HA3 0.436 4.401 3.960 0.008 0.000 0.278 395 G C 0.903 175.870 174.900 0.112 0.000 1.349 395 G CA -0.017 45.134 45.100 0.084 0.000 1.037 395 G HN 0.730 nan 8.290 nan 0.000 0.508 396 A N -0.985 121.905 122.820 0.116 0.000 1.917 396 A HA -0.103 4.222 4.320 0.008 0.000 0.219 396 A C 2.641 180.309 177.584 0.140 0.000 1.182 396 A CA 3.281 55.407 52.037 0.148 0.000 0.633 396 A CB -1.071 18.060 19.000 0.218 0.000 0.819 396 A HN 1.431 nan 8.150 nan 0.000 0.448 397 V N -1.980 118.007 119.914 0.122 0.000 2.490 397 V HA -0.201 3.924 4.120 0.008 0.000 0.250 397 V C 2.082 178.245 176.094 0.115 0.000 1.061 397 V CA 1.884 64.249 62.300 0.108 0.000 1.064 397 V CB -0.871 31.008 31.823 0.094 0.000 0.670 397 V HN 0.417 nan 8.190 nan 0.000 0.461 398 I N 0.010 120.667 120.570 0.144 0.000 2.277 398 I HA -0.067 4.108 4.170 0.008 0.000 0.243 398 I C 2.703 178.995 176.117 0.291 0.000 1.094 398 I CA 1.763 63.193 61.300 0.217 0.000 1.393 398 I CB -1.132 36.993 38.000 0.208 0.000 1.078 398 I HN 0.319 nan 8.210 nan 0.000 0.417 399 M N 0.149 119.890 119.600 0.235 0.000 2.358 399 M HA -0.189 4.295 4.480 0.008 0.000 0.264 399 M C 1.885 178.253 176.300 0.114 0.000 1.064 399 M CA 1.376 56.811 55.300 0.225 0.000 1.093 399 M CB -0.520 32.165 32.600 0.142 0.000 1.401 399 M HN 0.235 nan 8.290 nan 0.000 0.440 400 E N 0.114 120.343 120.200 0.048 0.000 2.265 400 E HA -0.112 4.243 4.350 0.008 0.000 0.196 400 E C 2.060 178.606 176.600 -0.091 0.000 0.996 400 E CA 0.876 57.263 56.400 -0.023 0.000 0.832 400 E CB -0.148 29.558 29.700 0.011 0.000 0.756 400 E HN 0.635 nan 8.360 nan 0.000 0.491 401 G N -0.138 108.522 108.800 -0.234 0.000 2.623 401 G HA2 0.008 3.972 3.960 0.008 0.000 0.214 401 G HA3 0.008 3.972 3.960 0.008 0.000 0.214 401 G C 0.217 174.504 174.900 -1.022 0.000 1.138 401 G CA 0.098 44.777 45.100 -0.702 0.000 0.794 401 G HN 0.004 nan 8.290 nan 0.000 0.535 402 F N -2.491 117.503 119.950 0.073 0.000 2.613 402 F HA 0.487 5.019 4.527 0.008 0.000 0.314 402 F C -0.933 174.930 175.800 0.106 0.000 1.075 402 F CA -1.773 56.284 58.000 0.095 0.000 0.945 402 F CB 1.440 40.546 39.000 0.177 0.000 1.310 402 F HN -0.107 nan 8.300 nan 0.000 0.467 403 Y N 2.177 122.553 120.300 0.127 0.000 2.350 403 Y HA 0.637 5.192 4.550 0.008 0.000 0.340 403 Y C -0.956 174.833 175.900 -0.186 0.000 1.006 403 Y CA -1.370 56.715 58.100 -0.025 0.000 1.166 403 Y CB 0.791 39.240 38.460 -0.019 0.000 1.168 403 Y HN 0.304 nan 8.280 nan 0.000 0.502 404 V N 7.515 127.131 119.914 -0.497 0.000 2.357 404 V HA 0.343 4.468 4.120 0.008 0.000 0.284 404 V C -0.666 174.846 176.094 -0.970 0.000 1.018 404 V CA -1.018 60.776 62.300 -0.843 0.000 0.841 404 V CB 1.334 32.719 31.823 -0.730 0.000 0.991 404 V HN 0.551 nan 8.190 nan 0.000 0.437 405 V N 5.720 124.996 119.914 -1.063 0.000 2.350 405 V HA 0.401 4.525 4.120 0.008 0.000 0.276 405 V C -0.363 175.220 176.094 -0.852 0.000 1.028 405 V CA -0.262 61.547 62.300 -0.818 0.000 0.860 405 V CB 0.934 32.397 31.823 -0.600 0.000 0.990 405 V HN 0.712 nan 8.190 nan 0.000 0.453 406 F N 2.966 122.394 119.950 -0.869 0.000 2.451 406 F HA 0.279 4.811 4.527 0.009 0.000 0.356 406 F C 0.794 176.209 175.800 -0.641 0.000 1.178 406 F CA -0.427 56.983 58.000 -0.982 0.000 1.210 406 F CB 0.450 38.286 39.000 -1.939 0.000 1.504 406 F HN 0.428 nan 8.300 nan 0.000 0.598 407 D N 2.867 123.135 120.400 -0.220 0.000 2.517 407 D HA 0.116 4.761 4.640 0.008 0.000 0.220 407 D C 1.389 177.703 176.300 0.024 0.000 1.158 407 D CA 0.049 53.996 54.000 -0.089 0.000 0.992 407 D CB 0.270 41.022 40.800 -0.081 0.000 1.058 407 D HN 0.422 nan 8.370 nan 0.000 0.516 408 R N 1.583 122.134 120.500 0.085 0.000 2.096 408 R HA -0.082 4.262 4.340 0.008 0.000 0.235 408 R C 2.114 178.525 176.300 0.185 0.000 1.127 408 R CA 1.366 57.613 56.100 0.244 0.000 0.968 408 R CB -0.026 30.458 30.300 0.306 0.000 0.861 408 R HN 0.364 nan 8.270 nan 0.000 0.440 409 A N 1.171 124.065 122.820 0.124 0.000 1.908 409 A HA -0.159 4.166 4.320 0.008 0.000 0.218 409 A C 1.766 179.379 177.584 0.048 0.000 1.181 409 A CA 1.347 53.438 52.037 0.089 0.000 0.627 409 A CB -0.203 18.839 19.000 0.069 0.000 0.818 409 A HN 0.218 nan 8.150 nan 0.000 0.445 410 R N -1.582 118.926 120.500 0.013 0.000 2.507 410 R HA 0.204 4.549 4.340 0.008 0.000 0.298 410 R C -0.082 176.217 176.300 -0.002 0.000 0.999 410 R CA 0.091 56.175 56.100 -0.026 0.000 1.082 410 R CB 0.094 30.329 30.300 -0.109 0.000 1.246 410 R HN 0.472 nan 8.270 nan 0.000 0.553 411 K N 2.098 122.533 120.400 0.058 0.000 3.278 411 K HA -0.232 4.093 4.320 0.008 0.000 0.270 411 K C -1.051 175.608 176.600 0.097 0.000 0.955 411 K CA 0.854 57.198 56.287 0.096 0.000 0.723 411 K CB -0.638 31.898 32.500 0.060 0.000 1.382 411 K HN 0.440 nan 8.250 nan 0.000 0.461 412 R N -0.215 120.339 120.500 0.090 0.000 2.710 412 R HA 0.599 4.944 4.340 0.008 0.000 0.270 412 R C -0.978 175.380 176.300 0.095 0.000 1.021 412 R CA -1.124 55.041 56.100 0.110 0.000 0.889 412 R CB 1.120 31.453 30.300 0.055 0.000 1.243 412 R HN 0.066 nan 8.270 nan 0.000 0.464 413 I N 1.167 121.801 120.570 0.106 0.000 2.436 413 I HA 0.442 4.617 4.170 0.008 0.000 0.289 413 I C 0.168 176.182 176.117 -0.171 0.000 1.010 413 I CA -0.851 60.340 61.300 -0.182 0.000 1.098 413 I CB 2.294 40.099 38.000 -0.325 0.000 1.266 413 I HN 0.863 nan 8.210 nan 0.000 0.434 414 G N 5.242 113.712 108.800 -0.550 0.000 2.389 414 G HA2 0.714 4.678 3.960 0.008 0.000 0.317 414 G HA3 0.714 4.678 3.960 0.008 0.000 0.317 414 G C -1.270 173.084 174.900 -0.909 0.000 1.137 414 G CA -0.205 44.301 45.100 -0.988 0.000 0.870 414 G HN 0.336 nan 8.290 nan 0.000 0.496 415 F N 0.369 119.982 119.950 -0.563 0.000 2.556 415 F HA 0.724 5.255 4.527 0.008 0.000 0.314 415 F C 0.359 175.997 175.800 -0.270 0.000 1.106 415 F CA -0.545 57.239 58.000 -0.360 0.000 0.911 415 F CB 2.785 41.610 39.000 -0.292 0.000 1.190 415 F HN 0.725 nan 8.300 nan 0.000 0.448 416 A N 1.530 124.389 122.820 0.065 0.000 2.572 416 A HA 0.739 5.064 4.320 0.008 0.000 0.295 416 A C -1.393 176.414 177.584 0.372 0.000 1.072 416 A CA -0.848 51.277 52.037 0.145 0.000 0.691 416 A CB 1.144 20.069 19.000 -0.125 0.000 1.291 416 A HN 0.466 nan 8.150 nan 0.000 0.404 417 V N 1.735 121.849 119.914 0.333 0.000 2.617 417 V HA 0.190 4.314 4.120 0.008 0.000 0.304 417 V C 1.242 177.439 176.094 0.171 0.000 1.040 417 V CA 0.558 62.962 62.300 0.173 0.000 1.149 417 V CB 1.089 32.936 31.823 0.041 0.000 0.914 417 V HN 0.937 nan 8.190 nan 0.000 0.487 418 S N 4.129 119.865 115.700 0.060 0.000 2.549 418 S HA 0.364 4.839 4.470 0.008 0.000 0.279 418 S C 1.318 176.028 174.600 0.182 0.000 1.321 418 S CA -0.149 58.132 58.200 0.134 0.000 1.054 418 S CB 1.241 64.484 63.200 0.071 0.000 0.899 418 S HN 0.999 nan 8.310 nan 0.000 0.497 419 A N 3.249 126.131 122.820 0.103 0.000 2.125 419 A HA -0.049 4.276 4.320 0.008 0.000 0.219 419 A C 1.868 179.480 177.584 0.045 0.000 1.156 419 A CA 1.334 53.409 52.037 0.062 0.000 0.671 419 A CB -1.095 17.896 19.000 -0.015 0.000 0.794 419 A HN 1.247 nan 8.150 nan 0.000 0.459 420 c N -0.860 117.764 118.600 0.039 0.000 2.881 420 c HA 0.368 4.942 4.570 0.008 0.000 0.290 420 c C 0.854 174.937 174.090 -0.012 0.000 1.362 420 c CA -0.375 55.949 56.329 -0.008 0.000 1.757 420 c CB -1.973 40.519 42.510 -0.030 0.000 2.265 420 c HN 0.663 nan 8.230 nan 0.000 0.600 421 H N 0.630 119.672 119.070 -0.047 0.000 2.790 421 H HA 0.456 5.017 4.556 0.008 0.000 0.358 421 H C -0.711 174.594 175.328 -0.040 0.000 1.103 421 H CA 0.068 56.068 56.048 -0.080 0.000 1.426 421 H CB 0.797 30.468 29.762 -0.153 0.000 1.424 421 H HN 0.177 nan 8.280 nan 0.000 0.599 422 V N 5.306 125.117 119.914 -0.172 0.000 2.530 422 V HA 0.212 4.337 4.120 0.008 0.000 0.282 422 V C 0.195 176.104 176.094 -0.308 0.000 1.048 422 V CA 0.167 62.287 62.300 -0.298 0.000 0.997 422 V CB 0.120 31.801 31.823 -0.238 0.000 0.987 422 V HN 1.092 nan 8.190 nan 0.000 0.477 423 H N 1.788 120.601 119.070 -0.427 0.000 2.984 423 H HA 0.816 5.377 4.556 0.008 0.000 0.277 423 H C -1.211 173.909 175.328 -0.347 0.000 1.502 423 H CA -0.952 54.877 56.048 -0.364 0.000 1.195 423 H CB 1.149 30.743 29.762 -0.281 0.000 1.866 423 H HN 0.570 nan 8.280 nan 0.000 0.594 424 D N -1.788 118.553 120.400 -0.098 0.000 2.687 424 D HA 0.145 4.790 4.640 0.008 0.000 0.264 424 D C 0.674 176.955 176.300 -0.032 0.000 1.091 424 D CA -0.508 53.405 54.000 -0.146 0.000 1.123 424 D CB 0.669 41.401 40.800 -0.112 0.000 1.407 424 D HN 0.856 nan 8.370 nan 0.000 0.591 425 E N -0.888 119.149 120.200 -0.273 0.000 2.418 425 E HA -0.043 4.312 4.350 0.008 0.000 0.197 425 E C 0.698 177.020 176.600 -0.464 0.000 1.026 425 E CA 0.717 56.873 56.400 -0.407 0.000 0.862 425 E CB -0.453 28.890 29.700 -0.595 0.000 0.799 425 E HN 0.475 nan 8.360 nan 0.000 0.518 426 F N 0.662 120.649 119.950 0.062 0.000 2.622 426 F HA 0.348 4.880 4.527 0.008 0.000 0.288 426 F C 1.171 177.000 175.800 0.048 0.000 1.120 426 F CA -0.270 57.761 58.000 0.052 0.000 1.423 426 F CB 0.535 39.568 39.000 0.056 0.000 1.127 426 F HN -0.234 nan 8.300 nan 0.000 0.588 427 R N -0.660 119.951 120.500 0.185 0.000 2.698 427 R HA 0.515 4.859 4.340 0.008 0.000 0.275 427 R C -0.972 175.371 176.300 0.073 0.000 1.001 427 R CA -0.534 55.641 56.100 0.125 0.000 0.896 427 R CB 2.268 32.651 30.300 0.137 0.000 1.218 427 R HN -0.173 nan 8.270 nan 0.000 0.462 428 T N -0.059 114.517 114.554 0.036 0.000 2.901 428 T HA 0.667 5.022 4.350 0.008 0.000 0.293 428 T C -0.601 174.116 174.700 0.028 0.000 1.084 428 T CA -0.400 61.727 62.100 0.044 0.000 1.008 428 T CB 1.590 70.400 68.868 -0.097 0.000 1.170 428 T HN 0.665 nan 8.240 nan 0.000 0.509 429 A N 1.527 124.290 122.820 -0.095 0.000 2.386 429 A HA 0.754 5.079 4.320 0.008 0.000 0.246 429 A C 0.363 177.858 177.584 -0.148 0.000 1.089 429 A CA 0.124 52.000 52.037 -0.268 0.000 0.790 429 A CB -0.386 18.181 19.000 -0.722 0.000 1.042 429 A HN 1.459 nan 8.150 nan 0.000 0.497 430 A N -0.287 122.550 122.820 0.028 0.000 2.587 430 A HA 0.659 4.984 4.320 0.008 0.000 0.293 430 A C -1.297 176.375 177.584 0.146 0.000 1.087 430 A CA -0.411 51.668 52.037 0.069 0.000 0.692 430 A CB 1.572 20.590 19.000 0.030 0.000 1.291 430 A HN 1.418 nan 8.150 nan 0.000 0.407 431 V N 1.753 121.727 119.914 0.100 0.000 2.462 431 V HA 0.494 4.619 4.120 0.008 0.000 0.288 431 V C -0.626 175.422 176.094 -0.076 0.000 1.020 431 V CA -0.261 62.062 62.300 0.038 0.000 0.857 431 V CB 1.136 33.042 31.823 0.139 0.000 1.013 431 V HN 0.957 nan 8.190 nan 0.000 0.431 432 E N 2.296 122.354 120.200 -0.236 0.000 2.343 432 E HA 0.876 5.231 4.350 0.008 0.000 0.270 432 E C -0.016 176.166 176.600 -0.697 0.000 0.895 432 E CA -0.666 55.534 56.400 -0.333 0.000 0.767 432 E CB 2.986 32.633 29.700 -0.088 0.000 1.248 432 E HN 0.858 nan 8.360 nan 0.000 0.440 433 G N 1.348 109.585 108.800 -0.939 0.000 2.430 433 G HA2 0.438 4.403 3.960 0.008 0.000 0.300 433 G HA3 0.438 4.403 3.960 0.008 0.000 0.300 433 G C -2.952 171.567 174.900 -0.635 0.000 1.330 433 G CA -0.752 43.612 45.100 -1.228 0.000 0.813 433 G HN 0.378 nan 8.290 nan 0.000 0.487 434 P HA 0.776 nan 4.420 nan 0.000 0.283 434 P C -1.502 175.423 177.300 -0.626 0.000 1.278 434 P CA -0.613 62.250 63.100 -0.396 0.000 0.834 434 P CB 1.364 33.118 31.700 0.090 0.000 1.150 435 F N -1.253 118.717 119.950 0.033 0.000 2.532 435 F HA 0.323 4.855 4.527 0.008 0.000 0.321 435 F C 0.155 175.994 175.800 0.065 0.000 1.089 435 F CA -1.186 56.850 58.000 0.061 0.000 0.926 435 F CB 1.913 40.982 39.000 0.115 0.000 1.168 435 F HN -0.096 nan 8.300 nan 0.000 0.459 436 V N 2.223 122.269 119.914 0.220 0.000 2.427 436 V HA 0.305 4.430 4.120 0.008 0.000 0.268 436 V C -0.263 175.903 176.094 0.119 0.000 1.046 436 V CA 0.026 62.409 62.300 0.139 0.000 0.970 436 V CB 0.554 32.434 31.823 0.095 0.000 1.001 436 V HN 0.807 nan 8.190 nan 0.000 0.476 437 T N 6.759 121.375 114.554 0.103 0.000 2.840 437 T HA 0.586 4.940 4.350 0.008 0.000 0.287 437 T C -0.345 174.385 174.700 0.050 0.000 0.991 437 T CA -0.463 61.673 62.100 0.061 0.000 0.964 437 T CB 1.196 70.099 68.868 0.058 0.000 0.954 437 T HN 0.295 nan 8.240 nan 0.000 0.438 438 L N 2.165 123.406 121.223 0.029 0.000 2.399 438 L HA 0.427 4.771 4.340 0.008 0.000 0.265 438 L C 0.322 177.206 176.870 0.022 0.000 1.089 438 L CA -0.782 54.074 54.840 0.027 0.000 0.802 438 L CB 0.466 42.536 42.059 0.018 0.000 1.180 438 L HN 0.732 nan 8.230 nan 0.000 0.454 439 D N 1.911 122.326 120.400 0.024 0.000 2.686 439 D HA -0.223 4.421 4.640 0.008 0.000 0.235 439 D C 1.105 177.421 176.300 0.027 0.000 1.160 439 D CA 0.716 54.729 54.000 0.022 0.000 0.645 439 D CB -0.373 40.434 40.800 0.012 0.000 1.039 439 D HN 0.611 nan 8.370 nan 0.000 0.423 440 M N -0.439 119.184 119.600 0.038 0.000 2.374 440 M HA -0.131 4.354 4.480 0.008 0.000 0.264 440 M C 1.972 178.303 176.300 0.052 0.000 1.067 440 M CA 1.061 56.389 55.300 0.047 0.000 1.103 440 M CB 0.015 32.650 32.600 0.058 0.000 1.402 440 M HN -0.019 nan 8.290 nan 0.000 0.444 441 E N 0.714 120.942 120.200 0.046 0.000 2.150 441 E HA -0.166 4.188 4.350 0.008 0.000 0.193 441 E C 1.242 177.867 176.600 0.041 0.000 0.985 441 E CA 1.090 57.517 56.400 0.045 0.000 0.814 441 E CB -0.399 29.321 29.700 0.034 0.000 0.752 441 E HN 0.514 nan 8.360 nan 0.000 0.466 442 D N 0.040 120.460 120.400 0.032 0.000 2.310 442 D HA -0.089 4.555 4.640 0.008 0.000 0.212 442 D C 1.667 177.992 176.300 0.041 0.000 0.965 442 D CA 0.436 54.452 54.000 0.027 0.000 0.879 442 D CB -0.353 40.455 40.800 0.013 0.000 0.921 442 D HN 0.193 nan 8.370 nan 0.000 0.510 443 c N 0.610 119.243 118.600 0.055 0.000 2.448 443 c HA 0.168 4.743 4.570 0.008 0.000 0.280 443 c C 1.675 175.834 174.090 0.115 0.000 1.398 443 c CA -0.128 56.246 56.329 0.075 0.000 1.774 443 c CB -1.073 41.489 42.510 0.086 0.000 1.888 443 c HN 0.246 nan 8.230 nan 0.000 0.519 444 G N -0.797 108.071 108.800 0.113 0.000 2.406 444 G HA2 0.362 4.327 3.960 0.008 0.000 0.251 444 G HA3 0.362 4.327 3.960 0.008 0.000 0.251 444 G C -0.871 174.134 174.900 0.177 0.000 1.271 444 G CA 0.061 45.248 45.100 0.146 0.000 0.859 444 G HN 0.439 nan 8.290 nan 0.000 0.540 445 Y N 2.902 123.266 120.300 0.106 0.000 2.310 445 Y HA 0.395 4.950 4.550 0.008 0.000 0.326 445 Y C 0.278 176.237 175.900 0.098 0.000 1.151 445 Y CA -0.759 57.412 58.100 0.119 0.000 1.195 445 Y CB 0.943 39.519 38.460 0.193 0.000 1.210 445 Y HN 0.501 nan 8.280 nan 0.000 0.483 446 N N 0.000 118.279 118.700 -0.701 0.000 1.763 446 N HA 0.000 4.745 4.740 0.008 0.000 0.220 446 N CA 0.000 52.744 53.050 -0.510 0.000 0.885 446 N CB 0.000 38.322 38.487 -0.276 0.000 1.341 446 N HN 0.000 nan 8.380 nan 0.000 0.667