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 2ze1_1_A DATA FIRST_RESID 61 DATA SEQUENCE FVEMVDNLRX XXXQGYYVEM TVGSPPQTLN ILVDTGSSNF AVGAAPHPFL DATA SEQUENCE HRYYQRQLSS TYRDLRKGVY VPYTQGKWEG ELGTDLVSIP HGPNVTVRAN DATA SEQUENCE IAAITESDKF FINGSNWEGI LGLAYAEIAR PDDSLEPFFD SLVKQTHVPN DATA SEQUENCE LFSLQLcGAG FXXXXXXXXX SVGGSMIIGG IDHSLYTGSL WYTPIRREWY DATA SEQUENCE YEVIIVRVEI NGQDLKMDcK EYNYDKSIVD SGTTNLRLPK KVFEAAVKSI DATA SEQUENCE KAASSTEKFP DGFWLGEQLV cWQAGTTPWN IFPVISLYLM GEVTNQSFRI DATA SEQUENCE TILPQQYLRP XXXXXXXXXX cYKFAISQSS TGTVMGAVIM EGFYVVFDRA DATA SEQUENCE RKRIGFAVSA cHVHDEFRTA AVEGPFVTXX XEDcGY 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 61 F HA 0.000 nan 4.527 nan 0.000 0.279 61 F C 0.000 175.829 175.800 0.048 0.000 0.967 61 F CA 0.000 58.023 58.000 0.038 0.000 1.383 61 F CB 0.000 39.019 39.000 0.032 0.000 1.145 62 V N 3.703 123.414 119.914 -0.338 0.000 2.267 62 V HA 0.378 4.472 4.120 -0.044 0.000 0.254 62 V C 0.250 176.284 176.094 -0.101 0.000 1.144 62 V CA -0.145 61.947 62.300 -0.346 0.000 0.992 62 V CB 0.409 31.884 31.823 -0.579 0.000 1.199 62 V HN 0.538 nan 8.190 nan 0.000 0.493 63 E N 4.794 124.971 120.200 -0.039 0.000 2.526 63 E HA -0.026 4.297 4.350 -0.044 0.000 0.198 63 E C 1.142 177.768 176.600 0.044 0.000 1.091 63 E CA 0.602 57.023 56.400 0.035 0.000 0.880 63 E CB 0.056 29.792 29.700 0.061 0.000 0.873 63 E HN 0.847 nan 8.360 nan 0.000 0.527 64 M N -0.045 119.537 119.600 -0.030 0.000 2.461 64 M HA 0.099 4.553 4.480 -0.044 0.000 0.255 64 M C 0.681 176.961 176.300 -0.032 0.000 1.137 64 M CA 0.072 55.361 55.300 -0.018 0.000 1.086 64 M CB 0.667 33.241 32.600 -0.043 0.000 1.356 64 M HN -0.212 nan 8.290 nan 0.000 0.487 65 V N 2.864 122.747 119.914 -0.053 0.000 2.585 65 V HA -0.058 4.036 4.120 -0.044 0.000 0.296 65 V C 0.548 176.613 176.094 -0.049 0.000 1.035 65 V CA 0.829 63.102 62.300 -0.045 0.000 1.084 65 V CB 0.498 32.295 31.823 -0.043 0.000 0.953 65 V HN 0.576 nan 8.190 nan 0.000 0.483 66 D N 3.264 123.636 120.400 -0.047 0.000 2.981 66 D HA -0.185 4.428 4.640 -0.044 0.000 0.223 66 D C 1.074 177.316 176.300 -0.097 0.000 1.151 66 D CA 1.093 55.055 54.000 -0.064 0.000 0.827 66 D CB -0.830 39.931 40.800 -0.066 0.000 1.101 66 D HN 0.862 nan 8.370 nan 0.000 0.426 67 N N -0.234 118.419 118.700 -0.078 0.000 2.461 67 N HA 0.013 4.726 4.740 -0.044 0.000 0.188 67 N C 0.093 175.552 175.510 -0.084 0.000 1.134 67 N CA 0.225 53.223 53.050 -0.087 0.000 0.878 67 N CB 0.067 38.549 38.487 -0.009 0.000 0.972 67 N HN 0.247 nan 8.380 nan 0.000 0.456 68 L N 0.650 121.821 121.223 -0.086 0.000 2.331 68 L HA 0.556 4.870 4.340 -0.044 0.000 0.275 68 L C 0.314 177.078 176.870 -0.177 0.000 1.022 68 L CA -0.462 54.313 54.840 -0.108 0.000 0.812 68 L CB 1.613 43.663 42.059 -0.015 0.000 1.257 68 L HN 0.018 nan 8.230 nan 0.000 0.435 75 G N 0.064 108.877 108.800 0.022 0.000 2.629 75 G HA2 -0.169 3.765 3.960 -0.044 0.000 0.686 75 G HA3 -0.169 3.765 3.960 -0.044 0.000 0.686 75 G C -1.416 173.423 174.900 -0.102 0.000 1.232 75 G CA -0.856 44.247 45.100 0.004 0.000 0.803 75 G HN 0.042 nan 8.290 nan 0.000 0.638 76 Y N 0.497 120.794 120.300 -0.005 0.000 2.328 76 Y HA 0.635 5.151 4.550 -0.057 0.000 0.337 76 Y C 0.758 176.631 175.900 -0.045 0.000 1.008 76 Y CA -0.179 57.892 58.100 -0.049 0.000 1.129 76 Y CB 1.421 39.832 38.460 -0.082 0.000 1.185 76 Y HN 0.755 nan 8.280 nan 0.000 0.476 77 Y N 0.595 120.930 120.300 0.059 0.000 2.524 77 Y HA 0.827 5.366 4.550 -0.018 0.000 0.344 77 Y C -1.503 174.416 175.900 0.032 0.000 1.012 77 Y CA -1.737 56.366 58.100 0.005 0.000 1.068 77 Y CB 0.928 39.425 38.460 0.062 0.000 1.249 77 Y HN 0.392 nan 8.280 nan 0.000 0.468 78 V N 1.793 121.794 119.914 0.145 0.000 2.815 78 V HA 0.383 4.477 4.120 -0.044 0.000 0.314 78 V C -0.719 175.479 176.094 0.173 0.000 1.064 78 V CA -0.913 61.438 62.300 0.084 0.000 0.952 78 V CB 1.807 33.631 31.823 0.003 0.000 1.020 78 V HN 0.979 nan 8.190 nan 0.000 0.439 79 E N 4.957 125.253 120.200 0.161 0.000 2.316 79 E HA 0.469 4.793 4.350 -0.044 0.000 0.275 79 E C -0.734 175.922 176.600 0.093 0.000 1.029 79 E CA -0.157 56.341 56.400 0.163 0.000 0.871 79 E CB 0.803 30.622 29.700 0.197 0.000 1.022 79 E HN 0.652 nan 8.360 nan 0.000 0.418 80 M N 1.999 121.640 119.600 0.069 0.000 2.691 80 M HA 0.392 4.845 4.480 -0.044 0.000 0.293 80 M C -0.645 175.674 176.300 0.032 0.000 1.259 80 M CA -0.973 54.336 55.300 0.015 0.000 0.827 80 M CB 2.451 35.031 32.600 -0.033 0.000 1.753 80 M HN 0.519 nan 8.290 nan 0.000 0.465 81 T N -0.936 113.625 114.554 0.012 0.000 2.876 81 T HA 0.819 5.143 4.350 -0.044 0.000 0.289 81 T C -1.007 173.705 174.700 0.021 0.000 1.014 81 T CA -0.768 61.347 62.100 0.025 0.000 0.986 81 T CB 1.599 70.480 68.868 0.022 0.000 1.021 81 T HN 0.425 nan 8.240 nan 0.000 0.458 82 V N 1.917 121.845 119.914 0.023 0.000 2.638 82 V HA 0.879 4.972 4.120 -0.044 0.000 0.306 82 V C 0.831 176.971 176.094 0.077 0.000 1.052 82 V CA 0.401 62.692 62.300 -0.014 0.000 0.885 82 V CB 0.880 32.561 31.823 -0.236 0.000 0.999 82 V HN 1.682 nan 8.190 nan 0.000 0.424 83 G N 4.171 113.048 108.800 0.128 0.000 2.728 83 G HA2 -0.002 3.932 3.960 -0.044 0.000 0.294 83 G HA3 -0.002 3.932 3.960 -0.044 0.000 0.294 83 G C -0.454 174.526 174.900 0.133 0.000 1.342 83 G CA -0.255 44.968 45.100 0.205 0.000 0.866 83 G HN 1.014 nan 8.290 nan 0.000 0.534 84 S N 1.939 117.716 115.700 0.128 0.000 2.733 84 S HA 0.684 5.128 4.470 -0.044 0.000 0.294 84 S C -2.489 172.156 174.600 0.074 0.000 1.149 84 S CA -0.635 57.616 58.200 0.086 0.000 1.034 84 S CB 2.455 65.701 63.200 0.076 0.000 1.015 84 S HN 0.688 nan 8.310 nan 0.000 0.486 85 P HA 0.244 nan 4.420 nan 0.000 0.271 85 P C -2.720 174.614 177.300 0.056 0.000 1.233 85 P CA -1.236 61.891 63.100 0.046 0.000 0.789 85 P CB -0.540 31.179 31.700 0.031 0.000 0.951 86 P HA 0.082 nan 4.420 nan 0.000 0.267 86 P C -0.728 176.602 177.300 0.050 0.000 1.209 86 P CA 0.446 63.575 63.100 0.048 0.000 0.763 86 P CB 0.158 31.876 31.700 0.030 0.000 0.816 87 Q N 1.810 121.651 119.800 0.069 0.000 2.398 87 Q HA 0.226 4.540 4.340 -0.044 0.000 0.251 87 Q C -0.200 175.833 176.000 0.055 0.000 0.999 87 Q CA -0.346 55.498 55.803 0.068 0.000 0.874 87 Q CB 0.554 29.366 28.738 0.123 0.000 1.215 87 Q HN 0.368 nan 8.270 nan 0.000 0.470 88 T N 4.048 118.627 114.554 0.042 0.000 2.853 88 T HA 0.277 4.601 4.350 -0.044 0.000 0.298 88 T C -0.076 174.654 174.700 0.050 0.000 0.978 88 T CA 0.282 62.410 62.100 0.047 0.000 1.152 88 T CB 0.123 69.019 68.868 0.046 0.000 0.914 88 T HN 0.348 nan 8.240 nan 0.000 0.539 89 L N 3.417 124.678 121.223 0.063 0.000 2.424 89 L HA 0.484 4.797 4.340 -0.044 0.000 0.258 89 L C -0.391 176.534 176.870 0.092 0.000 0.995 89 L CA -1.278 53.602 54.840 0.066 0.000 0.821 89 L CB 2.147 44.245 42.059 0.065 0.000 1.383 89 L HN 0.415 nan 8.230 nan 0.000 0.410 90 N N 2.796 121.543 118.700 0.078 0.000 2.426 90 N HA 0.527 5.240 4.740 -0.044 0.000 0.275 90 N C -1.062 174.539 175.510 0.151 0.000 1.019 90 N CA -0.293 52.824 53.050 0.112 0.000 0.941 90 N CB 1.709 40.129 38.487 -0.113 0.000 1.123 90 N HN 0.313 nan 8.380 nan 0.000 0.486 91 I N 2.720 123.405 120.570 0.191 0.000 2.447 91 I HA 0.217 4.361 4.170 -0.044 0.000 0.287 91 I C 0.038 176.164 176.117 0.015 0.000 1.023 91 I CA -0.885 60.481 61.300 0.110 0.000 1.083 91 I CB 1.493 39.563 38.000 0.115 0.000 1.245 91 I HN 0.267 nan 8.210 nan 0.000 0.434 92 L N 7.382 128.453 121.223 -0.253 0.000 2.540 92 L HA 0.070 4.383 4.340 -0.044 0.000 0.276 92 L C -0.029 176.681 176.870 -0.268 0.000 1.212 92 L CA 0.492 55.047 54.840 -0.475 0.000 0.893 92 L CB 0.645 42.008 42.059 -1.160 0.000 1.138 92 L HN 0.346 nan 8.230 nan 0.000 0.491 93 V N 5.168 124.974 119.914 -0.180 0.000 2.405 93 V HA 0.184 4.277 4.120 -0.044 0.000 0.264 93 V C -0.232 175.753 176.094 -0.182 0.000 1.048 93 V CA -0.208 61.987 62.300 -0.175 0.000 0.966 93 V CB 0.756 32.491 31.823 -0.147 0.000 1.015 93 V HN 0.748 nan 8.190 nan 0.000 0.477 94 D N 3.401 123.691 120.400 -0.184 0.000 2.454 94 D HA 0.227 4.841 4.640 -0.044 0.000 0.247 94 D C 1.112 177.357 176.300 -0.091 0.000 1.129 94 D CA -0.205 53.714 54.000 -0.135 0.000 0.877 94 D CB 1.802 42.520 40.800 -0.136 0.000 1.082 94 D HN 0.580 nan 8.370 nan 0.000 0.537 95 T N -0.180 114.331 114.554 -0.071 0.000 3.148 95 T HA 0.138 4.462 4.350 -0.044 0.000 0.253 95 T C 1.438 176.258 174.700 0.201 0.000 1.134 95 T CA 0.355 62.471 62.100 0.027 0.000 1.051 95 T CB 0.194 68.966 68.868 -0.160 0.000 0.959 95 T HN 0.286 nan 8.240 nan 0.000 0.525 96 G N 0.807 109.681 108.800 0.124 0.000 3.337 96 G HA2 0.469 4.403 3.960 -0.044 0.000 0.246 96 G HA3 0.469 4.403 3.960 -0.044 0.000 0.246 96 G C 0.225 175.202 174.900 0.130 0.000 1.131 96 G CA 0.086 45.299 45.100 0.188 0.000 0.773 96 G HN 0.763 nan 8.290 nan 0.000 0.544 97 S N -1.970 113.753 115.700 0.039 0.000 2.705 97 S HA 0.659 5.103 4.470 -0.044 0.000 0.280 97 S C -0.026 174.568 174.600 -0.011 0.000 1.174 97 S CA -0.254 57.946 58.200 -0.001 0.000 0.823 97 S CB 1.785 65.017 63.200 0.053 0.000 1.162 97 S HN -0.037 nan 8.310 nan 0.000 0.487 98 S N -0.025 115.684 115.700 0.016 0.000 2.847 98 S HA 0.363 4.807 4.470 -0.044 0.000 0.254 98 S C -0.484 174.182 174.600 0.111 0.000 1.039 98 S CA -0.447 57.776 58.200 0.039 0.000 1.113 98 S CB -0.311 62.895 63.200 0.010 0.000 1.092 98 S HN 0.684 nan 8.310 nan 0.000 0.620 99 N N 1.344 120.129 118.700 0.143 0.000 2.473 99 N HA 0.458 5.172 4.740 -0.044 0.000 0.291 99 N C -1.221 174.401 175.510 0.187 0.000 1.083 99 N CA -0.416 52.748 53.050 0.190 0.000 0.951 99 N CB 0.661 39.304 38.487 0.260 0.000 1.164 99 N HN 0.151 nan 8.380 nan 0.000 0.480 100 F N 2.446 122.423 119.950 0.046 0.000 2.368 100 F HA 0.618 5.117 4.527 -0.047 0.000 0.362 100 F C -0.512 175.263 175.800 -0.042 0.000 1.137 100 F CA -1.197 56.791 58.000 -0.020 0.000 1.161 100 F CB -0.227 38.776 39.000 0.005 0.000 1.265 100 F HN 0.444 nan 8.300 nan 0.000 0.530 101 A N 6.412 128.948 122.820 -0.473 0.000 2.343 101 A HA 0.762 5.056 4.320 -0.044 0.000 0.308 101 A C -1.351 175.917 177.584 -0.527 0.000 1.092 101 A CA -0.373 51.327 52.037 -0.562 0.000 0.751 101 A CB 1.201 19.678 19.000 -0.871 0.000 1.203 101 A HN 1.101 nan 8.150 nan 0.000 0.452 102 V N 0.267 119.940 119.914 -0.401 0.000 2.789 102 V HA 0.920 5.014 4.120 -0.044 0.000 0.311 102 V C 0.369 176.509 176.094 0.076 0.000 1.073 102 V CA -0.218 61.982 62.300 -0.167 0.000 0.921 102 V CB 1.274 32.922 31.823 -0.292 0.000 1.009 102 V HN 1.530 nan 8.190 nan 0.000 0.426 103 G N 2.065 111.013 108.800 0.247 0.000 2.305 103 G HA2 0.525 4.459 3.960 -0.044 0.000 0.243 103 G HA3 0.525 4.459 3.960 -0.044 0.000 0.243 103 G C 0.490 175.502 174.900 0.187 0.000 1.288 103 G CA 0.187 45.421 45.100 0.223 0.000 0.901 103 G HN 2.054 nan 8.290 nan 0.000 0.516 104 A N 1.247 124.133 122.820 0.110 0.000 2.569 104 A HA 0.775 5.069 4.320 -0.044 0.000 0.284 104 A C 0.521 178.043 177.584 -0.104 0.000 0.948 104 A CA 0.742 52.855 52.037 0.126 0.000 1.007 104 A CB 0.093 19.156 19.000 0.106 0.000 1.232 104 A HN 1.984 nan 8.150 nan 0.000 0.530 105 A N 0.075 122.630 122.820 -0.443 0.000 2.604 105 A HA 0.767 5.061 4.320 -0.044 0.000 0.295 105 A C -3.372 173.664 177.584 -0.912 0.000 1.067 105 A CA -1.308 50.338 52.037 -0.652 0.000 0.683 105 A CB 0.657 19.515 19.000 -0.236 0.000 1.281 105 A HN 0.019 nan 8.150 nan 0.000 0.407 106 P HA 0.298 nan 4.420 nan 0.000 0.267 106 P C -0.786 176.394 177.300 -0.200 0.000 1.200 106 P CA 0.443 63.249 63.100 -0.491 0.000 0.772 106 P CB 0.274 31.848 31.700 -0.210 0.000 0.855 107 H N 2.562 121.486 119.070 -0.242 0.000 2.974 107 H HA 0.171 4.700 4.556 -0.044 0.000 0.366 107 H C -1.960 173.244 175.328 -0.206 0.000 1.155 107 H CA -1.842 54.080 56.048 -0.210 0.000 1.186 107 H CB 2.316 31.943 29.762 -0.225 0.000 1.799 107 H HN 0.179 nan 8.280 nan 0.000 0.541 108 P HA -0.169 nan 4.420 nan 0.000 0.216 108 P C 1.158 178.381 177.300 -0.128 0.000 1.154 108 P CA 1.345 64.208 63.100 -0.394 0.000 0.865 108 P CB 0.027 31.301 31.700 -0.711 0.000 0.789 109 F N -1.136 118.858 119.950 0.074 0.000 2.710 109 F HA 0.141 4.643 4.527 -0.041 0.000 0.298 109 F C 1.510 177.087 175.800 -0.372 0.000 1.137 109 F CA -0.266 57.681 58.000 -0.089 0.000 1.444 109 F CB -0.967 38.038 39.000 0.008 0.000 1.111 109 F HN -0.173 nan 8.300 nan 0.000 0.580 110 L N -0.087 121.053 121.223 -0.140 0.000 2.275 110 L HA 0.241 4.554 4.340 -0.044 0.000 0.288 110 L C 0.867 177.677 176.870 -0.100 0.000 1.046 110 L CA -0.197 54.478 54.840 -0.275 0.000 0.805 110 L CB 1.094 42.967 42.059 -0.310 0.000 1.193 110 L HN 0.158 nan 8.230 nan 0.000 0.426 111 H N 2.387 121.435 119.070 -0.036 0.000 2.592 111 H HA 0.149 4.676 4.556 -0.048 0.000 0.265 111 H C -0.171 175.155 175.328 -0.004 0.000 0.955 111 H CA -0.281 55.759 56.048 -0.012 0.000 1.175 111 H CB 0.538 30.281 29.762 -0.032 0.000 1.433 111 H HN 0.527 nan 8.280 nan 0.000 0.537 112 R N -0.238 120.317 120.500 0.092 0.000 2.734 112 R HA 0.435 4.749 4.340 -0.044 0.000 0.271 112 R C -1.864 174.495 176.300 0.098 0.000 1.021 112 R CA -1.130 54.985 56.100 0.026 0.000 0.893 112 R CB 1.260 31.550 30.300 -0.016 0.000 1.244 112 R HN 0.072 nan 8.270 nan 0.000 0.464 113 Y N -2.328 117.961 120.300 -0.018 0.000 2.689 113 Y HA 0.489 5.012 4.550 -0.045 0.000 0.333 113 Y C -1.661 174.284 175.900 0.075 0.000 1.208 113 Y CA -1.768 56.331 58.100 -0.002 0.000 1.055 113 Y CB 0.691 39.126 38.460 -0.041 0.000 1.304 113 Y HN 0.636 nan 8.280 nan 0.000 0.455 114 Y N 3.034 123.419 120.300 0.141 0.000 2.465 114 Y HA 0.343 4.867 4.550 -0.043 0.000 0.331 114 Y C -0.600 175.350 175.900 0.083 0.000 1.102 114 Y CA -0.599 57.533 58.100 0.053 0.000 1.358 114 Y CB 0.805 39.287 38.460 0.037 0.000 1.213 114 Y HN 0.662 nan 8.280 nan 0.000 0.525 115 Q N 7.355 127.010 119.800 -0.241 0.000 2.413 115 Q HA 0.296 4.610 4.340 -0.044 0.000 0.258 115 Q C 0.765 176.420 176.000 -0.575 0.000 1.037 115 Q CA -0.558 55.045 55.803 -0.332 0.000 0.764 115 Q CB 1.367 29.981 28.738 -0.208 0.000 1.217 115 Q HN 0.815 nan 8.270 nan 0.000 0.490 116 R N 0.975 120.955 120.500 -0.867 0.000 2.120 116 R HA -0.215 4.099 4.340 -0.044 0.000 0.234 116 R C 1.450 177.478 176.300 -0.454 0.000 1.123 116 R CA 1.583 57.103 56.100 -0.966 0.000 0.975 116 R CB 0.125 29.621 30.300 -1.341 0.000 0.866 116 R HN 0.537 nan 8.270 nan 0.000 0.446 117 Q N 0.245 119.872 119.800 -0.288 0.000 2.226 117 Q HA -0.099 4.215 4.340 -0.044 0.000 0.204 117 Q C 1.308 177.269 176.000 -0.065 0.000 0.975 117 Q CA 1.033 56.764 55.803 -0.120 0.000 0.866 117 Q CB -0.118 28.570 28.738 -0.084 0.000 0.915 117 Q HN 0.197 nan 8.270 nan 0.000 0.440 118 L N -0.379 120.793 121.223 -0.086 0.000 2.558 118 L HA 0.145 4.458 4.340 -0.044 0.000 0.225 118 L C 0.445 177.323 176.870 0.014 0.000 1.128 118 L CA 0.407 55.227 54.840 -0.034 0.000 0.868 118 L CB 0.077 42.108 42.059 -0.046 0.000 1.006 118 L HN -0.022 nan 8.230 nan 0.000 0.454 119 S N -1.225 114.493 115.700 0.031 0.000 2.422 119 S HA 0.192 4.636 4.470 -0.044 0.000 0.298 119 S C 1.394 176.079 174.600 0.140 0.000 1.118 119 S CA -0.018 58.255 58.200 0.122 0.000 1.083 119 S CB 0.817 64.155 63.200 0.229 0.000 0.971 119 S HN 0.366 nan 8.310 nan 0.000 0.478 120 S N 3.120 118.888 115.700 0.113 0.000 2.453 120 S HA -0.086 4.357 4.470 -0.044 0.000 0.231 120 S C 1.371 176.039 174.600 0.112 0.000 1.005 120 S CA 1.193 59.451 58.200 0.097 0.000 0.949 120 S CB -0.646 62.595 63.200 0.067 0.000 0.774 120 S HN 0.833 nan 8.310 nan 0.000 0.510 121 T N -2.138 112.500 114.554 0.139 0.000 3.145 121 T HA 0.265 4.588 4.350 -0.044 0.000 0.255 121 T C 0.062 174.865 174.700 0.173 0.000 1.039 121 T CA -0.676 61.500 62.100 0.126 0.000 0.928 121 T CB -0.689 68.242 68.868 0.105 0.000 1.029 121 T HN 0.415 nan 8.240 nan 0.000 0.554 122 Y N 3.021 123.385 120.300 0.106 0.000 2.425 122 Y HA 0.468 4.992 4.550 -0.044 0.000 0.331 122 Y C 0.104 176.059 175.900 0.091 0.000 1.157 122 Y CA -1.123 57.054 58.100 0.128 0.000 1.372 122 Y CB 0.491 39.026 38.460 0.125 0.000 1.253 122 Y HN 0.065 nan 8.280 nan 0.000 0.536 123 R N 4.609 124.670 120.500 -0.731 0.000 2.513 123 R HA 0.186 4.500 4.340 -0.044 0.000 0.301 123 R C -1.428 174.294 176.300 -0.963 0.000 0.968 123 R CA -1.082 54.623 56.100 -0.657 0.000 0.872 123 R CB 1.288 31.434 30.300 -0.257 0.000 1.177 123 R HN 0.654 nan 8.270 nan 0.000 0.444 124 D N 2.571 122.566 120.400 -0.675 0.000 2.350 124 D HA 0.067 4.681 4.640 -0.044 0.000 0.249 124 D C 0.555 176.790 176.300 -0.109 0.000 1.119 124 D CA -0.015 53.827 54.000 -0.264 0.000 0.886 124 D CB 1.213 42.012 40.800 -0.002 0.000 1.195 124 D HN 0.469 nan 8.370 nan 0.000 0.437 125 L N 2.791 124.006 121.223 -0.013 0.000 2.607 125 L HA 0.205 4.519 4.340 -0.044 0.000 0.228 125 L C 0.364 177.253 176.870 0.032 0.000 1.123 125 L CA -0.235 54.613 54.840 0.013 0.000 0.890 125 L CB -0.009 42.075 42.059 0.042 0.000 1.103 125 L HN 0.405 nan 8.230 nan 0.000 0.468 126 R N 1.468 121.995 120.500 0.045 0.000 2.939 126 R HA -0.201 4.113 4.340 -0.044 0.000 0.255 126 R C -0.373 175.956 176.300 0.048 0.000 0.882 126 R CA 0.728 56.856 56.100 0.048 0.000 0.658 126 R CB -1.252 29.067 30.300 0.032 0.000 1.447 126 R HN 0.248 nan 8.270 nan 0.000 0.506 127 K N -0.018 120.419 120.400 0.063 0.000 2.592 127 K HA 0.438 4.731 4.320 -0.044 0.000 0.259 127 K C -0.575 176.070 176.600 0.075 0.000 0.937 127 K CA -0.062 56.261 56.287 0.060 0.000 0.874 127 K CB 1.434 33.970 32.500 0.060 0.000 1.339 127 K HN 0.282 nan 8.250 nan 0.000 0.425 128 G N 1.281 110.117 108.800 0.061 0.000 2.461 128 G HA2 0.652 4.586 3.960 -0.044 0.000 0.329 128 G HA3 0.652 4.586 3.960 -0.044 0.000 0.329 128 G C -0.741 174.200 174.900 0.068 0.000 1.170 128 G CA -0.653 44.488 45.100 0.068 0.000 0.935 128 G HN 0.443 nan 8.290 nan 0.000 0.492 129 V N -1.410 118.550 119.914 0.077 0.000 2.656 129 V HA 0.696 4.790 4.120 -0.044 0.000 0.307 129 V C -1.407 174.682 176.094 -0.008 0.000 1.051 129 V CA -1.330 60.984 62.300 0.025 0.000 0.893 129 V CB 1.495 33.338 31.823 0.033 0.000 0.999 129 V HN 0.678 nan 8.190 nan 0.000 0.426 130 Y N 3.606 123.764 120.300 -0.237 0.000 2.331 130 Y HA 0.783 5.306 4.550 -0.044 0.000 0.334 130 Y C -0.753 174.891 175.900 -0.426 0.000 0.960 130 Y CA -1.647 56.277 58.100 -0.294 0.000 1.130 130 Y CB 2.220 40.576 38.460 -0.174 0.000 1.164 130 Y HN 0.546 nan 8.280 nan 0.000 0.458 131 V N 9.140 128.496 119.914 -0.930 0.000 2.383 131 V HA 0.343 4.436 4.120 -0.044 0.000 0.264 131 V C -2.502 173.086 176.094 -0.843 0.000 1.001 131 V CA -1.471 60.247 62.300 -0.970 0.000 0.828 131 V CB 0.867 31.828 31.823 -1.436 0.000 1.069 131 V HN 0.622 nan 8.190 nan 0.000 0.451 132 P HA 0.559 nan 4.420 nan 0.000 0.281 132 P C -1.461 175.648 177.300 -0.318 0.000 1.249 132 P CA -0.166 62.530 63.100 -0.673 0.000 0.810 132 P CB 1.393 32.722 31.700 -0.618 0.000 1.008 133 Y N -3.319 116.901 120.300 -0.133 0.000 2.670 133 Y HA 0.471 4.995 4.550 -0.043 0.000 0.334 133 Y C -0.208 175.683 175.900 -0.016 0.000 1.185 133 Y CA -1.338 56.728 58.100 -0.056 0.000 1.053 133 Y CB -0.334 38.119 38.460 -0.011 0.000 1.298 133 Y HN 0.052 nan 8.280 nan 0.000 0.459 134 T N 3.260 117.941 114.554 0.213 0.000 3.121 134 T HA 0.245 4.569 4.350 -0.044 0.000 0.256 134 T C 0.330 175.133 174.700 0.172 0.000 0.942 134 T CA 0.986 63.162 62.100 0.127 0.000 1.158 134 T CB -0.872 68.050 68.868 0.089 0.000 0.963 134 T HN 0.832 nan 8.240 nan 0.000 0.660 135 Q N 0.856 120.722 119.800 0.111 0.000 7.952 135 Q HA -0.056 4.258 4.340 -0.044 0.000 0.369 135 Q C 0.428 176.459 176.000 0.051 0.000 0.943 135 Q CA 0.359 56.233 55.803 0.118 0.000 0.540 135 Q CB -0.901 27.955 28.738 0.197 0.000 0.157 135 Q HN 0.657 nan 8.270 nan 0.000 0.899 136 G N 1.078 109.818 108.800 -0.099 0.000 2.793 136 G HA2 0.633 4.566 3.960 -0.044 0.000 0.248 136 G HA3 0.633 4.566 3.960 -0.044 0.000 0.248 136 G C -1.810 172.580 174.900 -0.851 0.000 1.198 136 G CA 0.021 44.965 45.100 -0.261 0.000 0.865 136 G HN 0.474 nan 8.290 nan 0.000 0.534 137 K N -1.461 118.537 120.400 -0.671 0.000 2.672 137 K HA 0.481 4.775 4.320 -0.044 0.000 0.295 137 K C -1.857 174.695 176.600 -0.081 0.000 1.042 137 K CA -1.049 54.843 56.287 -0.658 0.000 0.869 137 K CB 1.462 33.728 32.500 -0.389 0.000 1.541 137 K HN 1.070 nan 8.250 nan 0.000 0.396 138 W N 0.511 121.693 121.300 -0.197 0.000 3.138 138 W HA 0.599 5.235 4.660 -0.040 0.000 0.331 138 W C -1.502 174.963 176.519 -0.091 0.000 1.166 138 W CA -0.522 56.686 57.345 -0.229 0.000 1.212 138 W CB 1.178 30.260 29.460 -0.630 0.000 1.399 138 W HN 0.693 nan 8.180 nan 0.000 0.514 139 E N 1.139 121.469 120.200 0.218 0.000 2.277 139 E HA 0.773 5.097 4.350 -0.044 0.000 0.266 139 E C -0.239 176.520 176.600 0.266 0.000 0.901 139 E CA -0.833 55.677 56.400 0.183 0.000 0.782 139 E CB 2.793 32.574 29.700 0.134 0.000 1.228 139 E HN 0.731 nan 8.360 nan 0.000 0.424 140 G N 0.859 109.798 108.800 0.232 0.000 2.488 140 G HA2 0.264 4.198 3.960 -0.044 0.000 0.301 140 G HA3 0.264 4.198 3.960 -0.044 0.000 0.301 140 G C -1.542 173.458 174.900 0.167 0.000 1.339 140 G CA -0.744 44.478 45.100 0.203 0.000 0.803 140 G HN 0.467 nan 8.290 nan 0.000 0.482 141 E N -0.131 120.160 120.200 0.152 0.000 2.227 141 E HA 0.581 4.905 4.350 -0.044 0.000 0.268 141 E C -0.886 175.833 176.600 0.197 0.000 0.990 141 E CA -0.764 55.730 56.400 0.156 0.000 0.856 141 E CB 2.239 32.015 29.700 0.127 0.000 1.159 141 E HN 0.388 nan 8.360 nan 0.000 0.401 142 L N 1.074 122.407 121.223 0.183 0.000 2.312 142 L HA 0.638 4.952 4.340 -0.044 0.000 0.281 142 L C 0.498 177.495 176.870 0.212 0.000 1.070 142 L CA -0.236 54.720 54.840 0.194 0.000 0.805 142 L CB 1.457 43.606 42.059 0.150 0.000 1.174 142 L HN 0.840 nan 8.230 nan 0.000 0.434 143 G N 0.655 109.607 108.800 0.252 0.000 2.721 143 G HA2 0.660 4.594 3.960 -0.044 0.000 0.296 143 G HA3 0.660 4.594 3.960 -0.044 0.000 0.296 143 G C -1.235 173.777 174.900 0.187 0.000 1.383 143 G CA -0.242 44.985 45.100 0.213 0.000 0.788 143 G HN 0.503 nan 8.290 nan 0.000 0.500 144 T N -1.996 112.614 114.554 0.092 0.000 2.906 144 T HA 0.750 5.074 4.350 -0.044 0.000 0.295 144 T C -1.507 173.295 174.700 0.169 0.000 1.061 144 T CA -0.640 61.536 62.100 0.127 0.000 1.000 144 T CB 2.913 71.813 68.868 0.054 0.000 1.103 144 T HN 0.571 nan 8.240 nan 0.000 0.486 145 D N 0.240 120.759 120.400 0.197 0.000 2.692 145 D HA 0.365 4.978 4.640 -0.044 0.000 0.303 145 D C -1.052 175.331 176.300 0.138 0.000 1.278 145 D CA -0.636 53.491 54.000 0.211 0.000 0.852 145 D CB 1.918 42.917 40.800 0.332 0.000 1.375 145 D HN 0.664 nan 8.370 nan 0.000 0.453 146 L N 1.120 122.415 121.223 0.120 0.000 2.290 146 L HA 0.494 4.807 4.340 -0.044 0.000 0.284 146 L C -0.294 176.618 176.870 0.070 0.000 1.078 146 L CA -0.650 54.237 54.840 0.079 0.000 0.815 146 L CB 1.320 43.419 42.059 0.065 0.000 1.162 146 L HN 0.052 nan 8.230 nan 0.000 0.435 147 V N 2.246 122.196 119.914 0.062 0.000 2.531 147 V HA 0.517 4.610 4.120 -0.044 0.000 0.301 147 V C -0.232 175.891 176.094 0.049 0.000 1.034 147 V CA -0.419 61.905 62.300 0.040 0.000 0.865 147 V CB 1.886 33.716 31.823 0.013 0.000 0.995 147 V HN 0.845 nan 8.190 nan 0.000 0.424 148 S N 4.723 120.429 115.700 0.010 0.000 2.599 148 S HA 0.759 5.203 4.470 -0.044 0.000 0.294 148 S C -0.630 173.957 174.600 -0.022 0.000 1.094 148 S CA -0.673 57.533 58.200 0.010 0.000 0.931 148 S CB 2.156 65.357 63.200 0.001 0.000 1.093 148 S HN 0.550 nan 8.310 nan 0.000 0.488 149 I N 2.337 122.901 120.570 -0.010 0.000 2.437 149 I HA 0.280 4.424 4.170 -0.044 0.000 0.279 149 I C -2.078 174.023 176.117 -0.027 0.000 1.028 149 I CA -2.247 59.043 61.300 -0.018 0.000 1.142 149 I CB 1.710 39.705 38.000 -0.009 0.000 1.266 149 I HN 0.384 nan 8.210 nan 0.000 0.461 150 P HA -0.179 nan 4.420 nan 0.000 0.216 150 P C 0.489 177.601 177.300 -0.314 0.000 1.153 150 P CA 1.549 64.531 63.100 -0.197 0.000 0.858 150 P CB 0.049 31.601 31.700 -0.247 0.000 0.789 151 H N -0.937 118.135 119.070 0.003 0.000 2.498 151 H HA 0.533 5.077 4.556 -0.020 0.000 0.239 151 H C 0.936 176.259 175.328 -0.009 0.000 1.586 151 H CA 0.036 56.081 56.048 -0.004 0.000 1.164 151 H CB -0.101 29.658 29.762 -0.005 0.000 1.597 151 H HN 0.137 nan 8.280 nan 0.000 0.516 152 G N 1.120 109.949 108.800 0.048 0.000 2.871 152 G HA2 0.251 4.184 3.960 -0.044 0.000 0.282 152 G HA3 0.251 4.184 3.960 -0.044 0.000 0.282 152 G C -2.701 172.210 174.900 0.019 0.000 1.212 152 G CA -1.010 44.112 45.100 0.037 0.000 0.812 152 G HN -0.026 nan 8.290 nan 0.000 0.547 153 P HA 0.129 nan 4.420 nan 0.000 0.268 153 P C -0.712 176.591 177.300 0.006 0.000 1.205 153 P CA -0.108 63.003 63.100 0.017 0.000 0.771 153 P CB 0.780 32.489 31.700 0.016 0.000 0.858 154 N N 2.348 121.051 118.700 0.006 0.000 3.178 154 N HA 0.217 4.931 4.740 -0.044 0.000 0.300 154 N C -0.537 174.972 175.510 -0.001 0.000 1.242 154 N CA -0.223 52.826 53.050 -0.001 0.000 1.192 154 N CB -0.818 37.670 38.487 0.002 0.000 1.463 154 N HN 0.200 nan 8.380 nan 0.000 0.539 155 V N -1.681 118.230 119.914 -0.006 0.000 3.159 155 V HA 0.728 4.822 4.120 -0.044 0.000 0.308 155 V C -0.145 175.942 176.094 -0.011 0.000 1.190 155 V CA -0.846 61.447 62.300 -0.012 0.000 1.037 155 V CB 1.821 33.626 31.823 -0.029 0.000 1.060 155 V HN 0.113 nan 8.190 nan 0.000 0.437 156 T N 1.497 116.043 114.554 -0.014 0.000 2.848 156 T HA 0.754 5.078 4.350 -0.044 0.000 0.285 156 T C -0.811 173.873 174.700 -0.027 0.000 0.995 156 T CA -0.441 61.655 62.100 -0.007 0.000 0.970 156 T CB 1.683 70.554 68.868 0.004 0.000 0.976 156 T HN 0.785 nan 8.240 nan 0.000 0.441 157 V N 2.743 122.642 119.914 -0.026 0.000 2.735 157 V HA 0.528 4.622 4.120 -0.044 0.000 0.310 157 V C 0.045 176.123 176.094 -0.028 0.000 1.061 157 V CA -1.139 61.116 62.300 -0.075 0.000 0.913 157 V CB 2.108 33.809 31.823 -0.204 0.000 1.005 157 V HN 0.751 nan 8.190 nan 0.000 0.428 158 R N 2.947 123.426 120.500 -0.035 0.000 2.242 158 R HA 0.653 4.966 4.340 -0.044 0.000 0.334 158 R C -0.266 176.031 176.300 -0.004 0.000 1.071 158 R CA 0.092 56.194 56.100 0.002 0.000 0.922 158 R CB 0.475 30.776 30.300 0.002 0.000 1.023 158 R HN 0.900 nan 8.270 nan 0.000 0.458 159 A N 4.288 127.142 122.820 0.057 0.000 2.384 159 A HA 0.441 4.735 4.320 -0.044 0.000 0.312 159 A C -0.865 176.823 177.584 0.172 0.000 1.113 159 A CA -1.068 51.026 52.037 0.095 0.000 0.779 159 A CB 1.102 20.219 19.000 0.194 0.000 1.307 159 A HN 0.772 nan 8.150 nan 0.000 0.436 160 N N 0.320 119.132 118.700 0.188 0.000 2.479 160 N HA 0.385 5.099 4.740 -0.044 0.000 0.257 160 N C -0.850 174.868 175.510 0.346 0.000 1.232 160 N CA 0.587 53.771 53.050 0.223 0.000 0.920 160 N CB 0.683 39.281 38.487 0.184 0.000 1.105 160 N HN 0.518 nan 8.380 nan 0.000 0.444 161 I N 0.584 121.335 120.570 0.301 0.000 2.512 161 I HA 0.279 4.422 4.170 -0.044 0.000 0.287 161 I C -0.418 175.809 176.117 0.184 0.000 1.069 161 I CA -0.997 60.454 61.300 0.252 0.000 1.056 161 I CB 1.925 40.059 38.000 0.224 0.000 1.229 161 I HN 0.376 nan 8.210 nan 0.000 0.429 162 A N 5.168 128.040 122.820 0.086 0.000 2.316 162 A HA 0.721 5.014 4.320 -0.044 0.000 0.311 162 A C 0.420 178.040 177.584 0.061 0.000 1.339 162 A CA -0.386 51.730 52.037 0.131 0.000 0.960 162 A CB 0.227 19.348 19.000 0.202 0.000 1.152 162 A HN 0.805 nan 8.150 nan 0.000 0.547 163 A N 4.144 127.063 122.820 0.163 0.000 2.376 163 A HA 0.504 4.798 4.320 -0.044 0.000 0.298 163 A C 0.173 177.834 177.584 0.129 0.000 1.271 163 A CA -0.284 51.852 52.037 0.165 0.000 0.926 163 A CB -0.562 18.548 19.000 0.183 0.000 1.141 163 A HN 0.767 nan 8.150 nan 0.000 0.539 164 I N 3.572 124.195 120.570 0.087 0.000 2.505 164 I HA 0.044 4.187 4.170 -0.044 0.000 0.287 164 I C 1.623 177.809 176.117 0.115 0.000 1.104 164 I CA 0.321 61.689 61.300 0.113 0.000 1.387 164 I CB 0.827 38.850 38.000 0.037 0.000 1.404 164 I HN 0.836 nan 8.210 nan 0.000 0.528 165 T N 1.225 115.846 114.554 0.111 0.000 3.034 165 T HA 0.245 4.568 4.350 -0.044 0.000 0.248 165 T C 0.553 175.299 174.700 0.078 0.000 1.040 165 T CA 0.013 62.149 62.100 0.059 0.000 1.107 165 T CB 0.227 69.120 68.868 0.042 0.000 0.932 165 T HN 0.536 nan 8.240 nan 0.000 0.474 166 E N 0.831 121.102 120.200 0.119 0.000 2.314 166 E HA 0.623 4.947 4.350 -0.044 0.000 0.272 166 E C -1.268 175.433 176.600 0.169 0.000 0.884 166 E CA -0.710 55.769 56.400 0.132 0.000 0.753 166 E CB 2.439 32.190 29.700 0.084 0.000 1.213 166 E HN 0.445 nan 8.360 nan 0.000 0.432 167 S N 1.351 117.172 115.700 0.202 0.000 2.615 167 S HA 0.720 5.163 4.470 -0.044 0.000 0.269 167 S C -1.946 172.794 174.600 0.234 0.000 1.161 167 S CA -1.151 57.164 58.200 0.191 0.000 0.817 167 S CB 1.682 64.958 63.200 0.126 0.000 1.131 167 S HN 0.444 nan 8.310 nan 0.000 0.467 168 D N -0.418 120.107 120.400 0.209 0.000 2.977 168 D HA 0.532 5.146 4.640 -0.044 0.000 0.220 168 D C -0.801 175.656 176.300 0.261 0.000 1.267 168 D CA -0.822 53.316 54.000 0.230 0.000 0.884 168 D CB 0.910 41.792 40.800 0.136 0.000 1.667 168 D HN 0.450 nan 8.370 nan 0.000 0.536 169 K N 0.519 121.106 120.400 0.313 0.000 3.088 169 K HA -0.223 4.071 4.320 -0.044 0.000 0.273 169 K C -0.278 176.551 176.600 0.383 0.000 1.111 169 K CA 0.475 56.956 56.287 0.323 0.000 0.803 169 K CB -1.629 31.037 32.500 0.276 0.000 1.226 169 K HN 0.639 nan 8.250 nan 0.000 0.485 170 F N -0.326 119.717 119.950 0.154 0.000 2.390 170 F HA 0.243 4.746 4.527 -0.040 0.000 0.281 170 F C 0.820 176.540 175.800 -0.133 0.000 1.016 170 F CA 0.138 58.133 58.000 -0.007 0.000 1.286 170 F CB 0.255 39.133 39.000 -0.205 0.000 1.134 170 F HN -0.042 nan 8.300 nan 0.000 0.597 171 F N 2.375 122.326 119.950 0.002 0.000 2.429 171 F HA 0.295 4.794 4.527 -0.046 0.000 0.348 171 F C 0.161 175.814 175.800 -0.244 0.000 1.109 171 F CA -0.709 57.124 58.000 -0.279 0.000 1.232 171 F CB 0.515 39.370 39.000 -0.241 0.000 1.157 171 F HN -0.267 nan 8.300 nan 0.000 0.564 172 I N 2.192 122.506 120.570 -0.426 0.000 2.412 172 I HA 0.141 4.285 4.170 -0.044 0.000 0.296 172 I C -0.194 175.473 176.117 -0.750 0.000 0.987 172 I CA -0.877 60.105 61.300 -0.531 0.000 1.180 172 I CB 1.311 39.071 38.000 -0.401 0.000 1.340 172 I HN 0.503 nan 8.210 nan 0.000 0.455 173 N N 3.825 121.892 118.700 -1.055 0.000 2.438 173 N HA 0.224 4.938 4.740 -0.044 0.000 0.267 173 N C 1.043 176.281 175.510 -0.454 0.000 1.222 173 N CA 1.449 53.938 53.050 -0.935 0.000 0.930 173 N CB 0.429 38.347 38.487 -0.949 0.000 1.083 173 N HN 0.885 nan 8.380 nan 0.000 0.476 174 G N 1.854 110.450 108.800 -0.339 0.000 2.162 174 G HA2 -0.337 3.597 3.960 -0.044 0.000 0.260 174 G HA3 -0.337 3.597 3.960 -0.044 0.000 0.260 174 G C 1.084 175.845 174.900 -0.231 0.000 0.976 174 G CA 0.903 45.878 45.100 -0.208 0.000 0.655 174 G HN 0.814 nan 8.290 nan 0.000 0.533 175 S N -0.052 115.417 115.700 -0.385 0.000 2.402 175 S HA -0.026 4.418 4.470 -0.044 0.000 0.229 175 S C 1.450 175.831 174.600 -0.364 0.000 1.021 175 S CA 1.457 59.417 58.200 -0.400 0.000 0.974 175 S CB -0.198 62.508 63.200 -0.824 0.000 0.800 175 S HN 1.623 nan 8.310 nan 0.000 0.484 176 N N 0.230 118.654 118.700 -0.461 0.000 2.925 176 N HA -0.109 4.604 4.740 -0.044 0.000 0.244 176 N C -0.514 174.628 175.510 -0.615 0.000 1.000 176 N CA 1.403 54.191 53.050 -0.437 0.000 0.895 176 N CB -1.825 36.500 38.487 -0.270 0.000 1.119 176 N HN 0.876 nan 8.380 nan 0.000 0.569 177 W N -0.600 120.408 121.300 -0.486 0.000 2.706 177 W HA 0.711 5.336 4.660 -0.058 0.000 0.346 177 W C 0.252 176.660 176.519 -0.184 0.000 1.071 177 W CA -0.635 56.477 57.345 -0.389 0.000 1.206 177 W CB 0.545 29.824 29.460 -0.302 0.000 1.413 177 W HN -0.100 nan 8.180 nan 0.000 0.542 178 E N 1.257 121.569 120.200 0.187 0.000 2.526 178 E HA 0.340 4.664 4.350 -0.044 0.000 0.208 178 E C 0.624 177.421 176.600 0.328 0.000 0.997 178 E CA 0.128 56.590 56.400 0.103 0.000 0.961 178 E CB 1.382 31.086 29.700 0.006 0.000 1.030 178 E HN 0.642 nan 8.360 nan 0.000 0.483 179 G N -0.283 108.770 108.800 0.422 0.000 2.600 179 G HA2 0.609 4.543 3.960 -0.044 0.000 0.293 179 G HA3 0.609 4.543 3.960 -0.044 0.000 0.293 179 G C -1.710 173.232 174.900 0.071 0.000 1.408 179 G CA -0.699 44.546 45.100 0.242 0.000 0.782 179 G HN -0.021 nan 8.290 nan 0.000 0.482 180 I N -0.208 120.313 120.570 -0.083 0.000 2.582 180 I HA 0.468 4.612 4.170 -0.044 0.000 0.292 180 I C -1.033 175.060 176.117 -0.041 0.000 1.066 180 I CA -0.675 60.527 61.300 -0.163 0.000 1.053 180 I CB 2.288 40.191 38.000 -0.161 0.000 1.241 180 I HN 0.374 nan 8.210 nan 0.000 0.421 181 L N 6.946 128.152 121.223 -0.029 0.000 2.321 181 L HA 0.655 4.969 4.340 -0.044 0.000 0.272 181 L C 0.310 177.160 176.870 -0.032 0.000 1.050 181 L CA -0.071 54.794 54.840 0.042 0.000 0.893 181 L CB 0.545 42.545 42.059 -0.098 0.000 1.272 181 L HN 0.643 nan 8.230 nan 0.000 0.435 182 G N 4.859 113.682 108.800 0.038 0.000 2.356 182 G HA2 0.326 4.260 3.960 -0.044 0.000 0.273 182 G HA3 0.326 4.260 3.960 -0.044 0.000 0.273 182 G C 0.463 175.368 174.900 0.007 0.000 1.213 182 G CA -0.339 44.773 45.100 0.019 0.000 0.955 182 G HN 0.732 nan 8.290 nan 0.000 0.454 183 L N 2.009 123.202 121.223 -0.050 0.000 2.640 183 L HA 0.270 4.584 4.340 -0.044 0.000 0.230 183 L C 1.876 178.756 176.870 0.016 0.000 1.123 183 L CA -0.149 54.641 54.840 -0.084 0.000 0.900 183 L CB -0.018 41.828 42.059 -0.355 0.000 1.146 183 L HN 0.590 nan 8.230 nan 0.000 0.484 184 A N -0.756 122.040 122.820 -0.039 0.000 2.251 184 A HA 0.397 4.691 4.320 -0.044 0.000 0.278 184 A C -0.665 176.728 177.584 -0.318 0.000 1.206 184 A CA -0.090 51.759 52.037 -0.313 0.000 0.822 184 A CB 0.056 18.924 19.000 -0.219 0.000 1.187 184 A HN 0.099 nan 8.150 nan 0.000 0.504 185 Y N -1.717 118.475 120.300 -0.179 0.000 2.374 185 Y HA 0.429 4.954 4.550 -0.042 0.000 0.322 185 Y C 1.668 177.555 175.900 -0.023 0.000 1.275 185 Y CA 0.204 58.265 58.100 -0.065 0.000 1.307 185 Y CB 0.898 39.323 38.460 -0.059 0.000 1.282 185 Y HN 0.675 nan 8.280 nan 0.000 0.509 186 A N 0.322 123.262 122.820 0.200 0.000 2.032 186 A HA -0.239 4.055 4.320 -0.044 0.000 0.221 186 A C 1.977 179.620 177.584 0.098 0.000 1.165 186 A CA 1.995 54.106 52.037 0.123 0.000 0.645 186 A CB -0.723 18.344 19.000 0.112 0.000 0.807 186 A HN 0.952 nan 8.150 nan 0.000 0.453 187 E N -0.145 120.124 120.200 0.115 0.000 2.160 187 E HA -0.190 4.133 4.350 -0.044 0.000 0.195 187 E C 1.482 178.137 176.600 0.091 0.000 0.991 187 E CA 1.547 58.008 56.400 0.103 0.000 0.810 187 E CB -0.207 29.576 29.700 0.138 0.000 0.742 187 E HN 0.875 nan 8.360 nan 0.000 0.466 188 I N -2.760 117.834 120.570 0.039 0.000 3.976 188 I HA 0.367 4.511 4.170 -0.044 0.000 0.337 188 I C 0.480 176.589 176.117 -0.012 0.000 1.359 188 I CA -0.573 60.705 61.300 -0.036 0.000 1.098 188 I CB 0.603 38.420 38.000 -0.305 0.000 1.027 188 I HN -0.153 nan 8.210 nan 0.000 0.394 189 A N 1.987 124.827 122.820 0.033 0.000 2.425 189 A HA 0.577 4.870 4.320 -0.044 0.000 0.249 189 A C 0.142 177.765 177.584 0.064 0.000 1.084 189 A CA -0.359 51.717 52.037 0.065 0.000 0.781 189 A CB 0.364 19.416 19.000 0.085 0.000 1.019 189 A HN 0.293 nan 8.150 nan 0.000 0.490 190 R N 2.424 122.973 120.500 0.081 0.000 2.428 190 R HA 0.357 4.670 4.340 -0.044 0.000 0.294 190 R C -2.127 174.217 176.300 0.072 0.000 1.000 190 R CA -2.459 53.668 56.100 0.045 0.000 0.960 190 R CB 0.455 30.744 30.300 -0.019 0.000 1.076 190 R HN 0.531 nan 8.270 nan 0.000 0.475 191 P HA -0.019 nan 4.420 nan 0.000 0.236 191 P C -0.359 176.957 177.300 0.026 0.000 1.177 191 P CA 0.888 63.999 63.100 0.018 0.000 0.773 191 P CB 0.533 32.248 31.700 0.024 0.000 0.878 192 D N -0.880 119.545 120.400 0.041 0.000 2.838 192 D HA -0.010 4.604 4.640 -0.044 0.000 0.334 192 D C -0.512 175.819 176.300 0.051 0.000 1.315 192 D CA -0.358 53.667 54.000 0.041 0.000 0.917 192 D CB 0.055 40.876 40.800 0.035 0.000 1.435 192 D HN -0.235 nan 8.370 nan 0.000 0.517 193 D N -0.846 119.583 120.400 0.048 0.000 2.363 193 D HA -0.096 4.518 4.640 -0.044 0.000 0.220 193 D C 1.553 177.885 176.300 0.053 0.000 0.994 193 D CA 0.965 54.997 54.000 0.054 0.000 0.890 193 D CB -0.231 40.598 40.800 0.049 0.000 0.906 193 D HN 0.270 nan 8.370 nan 0.000 0.530 194 S N -0.494 115.234 115.700 0.048 0.000 2.489 194 S HA -0.022 4.421 4.470 -0.044 0.000 0.228 194 S C 0.892 175.524 174.600 0.054 0.000 0.995 194 S CA -0.481 57.745 58.200 0.045 0.000 0.934 194 S CB -0.505 62.717 63.200 0.037 0.000 0.771 194 S HN 0.231 nan 8.310 nan 0.000 0.522 195 L N 3.340 124.603 121.223 0.066 0.000 2.401 195 L HA 0.338 4.652 4.340 -0.044 0.000 0.283 195 L C 0.247 177.170 176.870 0.088 0.000 1.151 195 L CA -0.166 54.724 54.840 0.082 0.000 0.942 195 L CB -0.091 42.029 42.059 0.100 0.000 1.283 195 L HN 0.276 nan 8.230 nan 0.000 0.442 196 E N 6.323 126.567 120.200 0.074 0.000 2.585 196 E HA 0.017 4.341 4.350 -0.044 0.000 0.252 196 E C -2.118 174.537 176.600 0.092 0.000 0.981 196 E CA -1.236 55.205 56.400 0.069 0.000 0.943 196 E CB 0.508 30.231 29.700 0.038 0.000 0.923 196 E HN 0.412 nan 8.360 nan 0.000 0.486 197 P HA -0.045 nan 4.420 nan 0.000 0.272 197 P C -0.032 177.345 177.300 0.128 0.000 1.230 197 P CA -0.145 63.039 63.100 0.139 0.000 0.788 197 P CB 0.382 32.156 31.700 0.122 0.000 0.949 198 F N 1.656 121.622 119.950 0.028 0.000 2.065 198 F HA -0.250 4.253 4.527 -0.041 0.000 0.298 198 F C 1.967 177.739 175.800 -0.047 0.000 1.112 198 F CA 1.562 59.525 58.000 -0.063 0.000 1.212 198 F CB -0.620 38.265 39.000 -0.191 0.000 0.975 198 F HN 0.198 nan 8.300 nan 0.000 0.476 199 F N 1.308 121.191 119.950 -0.112 0.000 2.234 199 F HA -0.133 4.367 4.527 -0.046 0.000 0.299 199 F C 1.897 177.591 175.800 -0.177 0.000 1.087 199 F CA 2.000 59.889 58.000 -0.185 0.000 1.340 199 F CB -0.590 38.395 39.000 -0.026 0.000 1.031 199 F HN 0.033 nan 8.300 nan 0.000 0.500 200 D N -0.939 119.477 120.400 0.026 0.000 2.097 200 D HA -0.174 4.440 4.640 -0.044 0.000 0.195 200 D C 2.358 178.569 176.300 -0.148 0.000 0.989 200 D CA 1.705 55.700 54.000 -0.008 0.000 0.827 200 D CB -0.204 40.632 40.800 0.058 0.000 0.966 200 D HN 0.143 nan 8.370 nan 0.000 0.456 201 S N 0.326 115.894 115.700 -0.221 0.000 2.359 201 S HA -0.138 4.305 4.470 -0.044 0.000 0.224 201 S C 1.936 176.293 174.600 -0.405 0.000 1.035 201 S CA 0.470 58.503 58.200 -0.279 0.000 1.018 201 S CB -0.377 62.653 63.200 -0.283 0.000 0.876 201 S HN 0.254 nan 8.310 nan 0.000 0.448 202 L N 1.524 122.349 121.223 -0.664 0.000 1.989 202 L HA -0.151 4.163 4.340 -0.044 0.000 0.211 202 L C 2.304 178.878 176.870 -0.492 0.000 1.071 202 L CA 1.625 56.044 54.840 -0.701 0.000 0.749 202 L CB -0.539 40.904 42.059 -1.026 0.000 0.890 202 L HN 0.218 nan 8.230 nan 0.000 0.431 203 V N 0.044 119.664 119.914 -0.490 0.000 2.295 203 V HA -0.322 3.772 4.120 -0.044 0.000 0.246 203 V C 2.490 178.455 176.094 -0.214 0.000 1.049 203 V CA 1.996 64.112 62.300 -0.306 0.000 1.024 203 V CB -0.569 31.143 31.823 -0.185 0.000 0.648 203 V HN 0.451 nan 8.190 nan 0.000 0.447 204 K N -0.376 119.911 120.400 -0.188 0.000 2.057 204 K HA -0.200 4.094 4.320 -0.044 0.000 0.207 204 K C 2.227 178.724 176.600 -0.172 0.000 1.049 204 K CA 1.604 57.802 56.287 -0.148 0.000 0.931 204 K CB -0.181 32.254 32.500 -0.109 0.000 0.714 204 K HN 0.545 nan 8.250 nan 0.000 0.440 205 Q N 0.016 119.701 119.800 -0.191 0.000 2.269 205 Q HA -0.025 4.288 4.340 -0.044 0.000 0.201 205 Q C 0.878 176.773 176.000 -0.174 0.000 0.946 205 Q CA 0.953 56.655 55.803 -0.168 0.000 0.877 205 Q CB 0.512 29.155 28.738 -0.159 0.000 0.963 205 Q HN 0.366 nan 8.270 nan 0.000 0.472 206 T N -3.875 110.558 114.554 -0.203 0.000 2.807 206 T HA 0.274 4.598 4.350 -0.044 0.000 0.277 206 T C 0.052 174.621 174.700 -0.217 0.000 1.006 206 T CA -0.730 61.274 62.100 -0.160 0.000 1.006 206 T CB 0.943 69.741 68.868 -0.117 0.000 1.274 206 T HN 0.022 nan 8.240 nan 0.000 0.569 207 H N -0.479 118.557 119.070 -0.057 0.000 2.529 207 H HA 0.370 4.899 4.556 -0.044 0.000 0.277 207 H C 0.802 176.114 175.328 -0.028 0.000 1.004 207 H CA 0.024 56.051 56.048 -0.034 0.000 1.167 207 H CB -0.132 29.620 29.762 -0.016 0.000 1.445 207 H HN 0.558 nan 8.280 nan 0.000 0.554 208 V N 0.789 120.711 119.914 0.014 0.000 2.493 208 V HA 0.144 4.238 4.120 -0.044 0.000 0.292 208 V C -2.218 173.887 176.094 0.018 0.000 1.016 208 V CA -1.971 60.333 62.300 0.005 0.000 1.097 208 V CB 0.503 32.285 31.823 -0.069 0.000 0.947 208 V HN 0.034 nan 8.190 nan 0.000 0.479 209 P HA 0.052 nan 4.420 nan 0.000 0.267 209 P C -0.193 177.213 177.300 0.176 0.000 1.200 209 P CA 0.014 63.182 63.100 0.113 0.000 0.772 209 P CB 0.290 32.065 31.700 0.126 0.000 0.855 210 N N 2.504 121.316 118.700 0.187 0.000 2.892 210 N HA 0.179 4.892 4.740 -0.044 0.000 0.300 210 N C -0.714 175.003 175.510 0.345 0.000 1.211 210 N CA 0.361 53.601 53.050 0.317 0.000 1.158 210 N CB -1.278 37.347 38.487 0.229 0.000 1.455 210 N HN 0.387 nan 8.380 nan 0.000 0.524 211 L N 2.047 123.536 121.223 0.444 0.000 2.672 211 L HA 0.559 4.873 4.340 -0.044 0.000 0.256 211 L C -1.768 175.303 176.870 0.334 0.000 0.946 211 L CA -0.913 54.065 54.840 0.229 0.000 0.889 211 L CB 1.039 43.181 42.059 0.138 0.000 1.441 211 L HN 0.188 nan 8.230 nan 0.000 0.418 212 F N 0.688 120.625 119.950 -0.022 0.000 2.645 212 F HA 0.869 5.369 4.527 -0.046 0.000 0.310 212 F C -1.317 174.438 175.800 -0.074 0.000 1.102 212 F CA -0.692 57.278 58.000 -0.049 0.000 0.952 212 F CB 1.816 40.699 39.000 -0.195 0.000 1.326 212 F HN 0.256 nan 8.300 nan 0.000 0.456 213 S N 1.838 117.609 115.700 0.118 0.000 2.542 213 S HA 0.819 5.263 4.470 -0.044 0.000 0.293 213 S C -1.762 172.872 174.600 0.057 0.000 1.089 213 S CA -0.544 57.595 58.200 -0.101 0.000 0.961 213 S CB 1.826 64.919 63.200 -0.178 0.000 1.062 213 S HN 0.573 nan 8.310 nan 0.000 0.483 214 L N 2.718 123.908 121.223 -0.055 0.000 2.376 214 L HA 0.493 4.807 4.340 -0.044 0.000 0.275 214 L C -0.355 176.550 176.870 0.059 0.000 0.987 214 L CA -0.034 54.824 54.840 0.029 0.000 0.828 214 L CB 1.613 43.696 42.059 0.040 0.000 1.249 214 L HN 0.670 nan 8.230 nan 0.000 0.409 215 Q N 4.006 123.885 119.800 0.133 0.000 2.413 215 Q HA 0.446 4.760 4.340 -0.044 0.000 0.258 215 Q C -1.571 174.408 176.000 -0.035 0.000 1.037 215 Q CA -0.820 55.074 55.803 0.152 0.000 0.764 215 Q CB 1.189 30.061 28.738 0.224 0.000 1.217 215 Q HN 0.383 nan 8.270 nan 0.000 0.490 216 L N 3.301 124.450 121.223 -0.124 0.000 2.275 216 L HA 0.292 4.606 4.340 -0.044 0.000 0.288 216 L C 0.442 177.259 176.870 -0.089 0.000 1.046 216 L CA -0.003 54.637 54.840 -0.334 0.000 0.805 216 L CB 1.216 42.929 42.059 -0.577 0.000 1.193 216 L HN 0.807 nan 8.230 nan 0.000 0.426 217 c N 1.002 119.609 118.600 0.011 0.000 2.820 217 c HA 0.602 5.146 4.570 -0.044 0.000 0.323 217 c C 1.392 175.540 174.090 0.096 0.000 1.279 217 c CA 0.289 56.651 56.329 0.056 0.000 1.790 217 c CB -0.423 42.108 42.510 0.036 0.000 2.328 217 c HN 1.094 nan 8.230 nan 0.000 0.579 218 G N 1.029 109.958 108.800 0.214 0.000 2.512 218 G HA2 0.079 4.013 3.960 -0.044 0.000 0.240 218 G HA3 0.079 4.013 3.960 -0.044 0.000 0.240 218 G C 0.518 175.439 174.900 0.035 0.000 1.246 218 G CA 0.061 45.258 45.100 0.161 0.000 0.919 218 G HN 0.786 nan 8.290 nan 0.000 0.577 219 A N -0.801 122.015 122.820 -0.008 0.000 2.536 219 A HA 0.827 5.121 4.320 -0.044 0.000 0.219 219 A C 2.237 179.669 177.584 -0.253 0.000 1.926 219 A CA 2.184 54.148 52.037 -0.121 0.000 0.710 219 A CB -0.608 18.360 19.000 -0.052 0.000 1.364 219 A HN 3.086 nan 8.150 nan 0.000 0.522 220 G N -2.423 106.223 108.800 -0.257 0.000 2.719 220 G HA2 0.195 4.129 3.960 -0.044 0.000 0.686 220 G HA3 0.195 4.129 3.960 -0.044 0.000 0.686 220 G C -0.683 173.883 174.900 -0.556 0.000 1.201 220 G CA -0.196 44.760 45.100 -0.239 0.000 0.768 220 G HN 0.868 nan 8.290 nan 0.000 0.629 232 V N 1.872 121.729 119.914 -0.095 0.000 2.815 232 V HA 1.095 5.189 4.120 -0.044 0.000 0.314 232 V C 0.559 176.633 176.094 -0.035 0.000 1.064 232 V CA 0.109 62.360 62.300 -0.083 0.000 0.952 232 V CB 1.206 32.893 31.823 -0.226 0.000 1.020 232 V HN 1.265 nan 8.190 nan 0.000 0.439 233 G N 0.048 108.891 108.800 0.071 0.000 2.730 233 G HA2 0.956 4.890 3.960 -0.044 0.000 0.289 233 G HA3 0.956 4.890 3.960 -0.044 0.000 0.289 233 G C -0.371 174.613 174.900 0.139 0.000 1.341 233 G CA -0.466 44.672 45.100 0.063 0.000 0.932 233 G HN 1.724 nan 8.290 nan 0.000 0.481 234 G N -1.403 107.426 108.800 0.049 0.000 2.322 234 G HA2 0.549 4.483 3.960 -0.044 0.000 0.295 234 G HA3 0.549 4.483 3.960 -0.044 0.000 0.295 234 G C -1.299 173.589 174.900 -0.021 0.000 1.369 234 G CA -0.207 44.893 45.100 -0.001 0.000 0.821 234 G HN 1.127 nan 8.290 nan 0.000 0.536 235 S N -0.192 115.500 115.700 -0.013 0.000 2.521 235 S HA 0.684 5.128 4.470 -0.044 0.000 0.295 235 S C -0.386 174.231 174.600 0.028 0.000 1.098 235 S CA -0.541 57.662 58.200 0.005 0.000 0.999 235 S CB 1.732 64.942 63.200 0.017 0.000 1.034 235 S HN 0.774 nan 8.310 nan 0.000 0.483 236 M N 4.346 123.957 119.600 0.018 0.000 2.072 236 M HA 0.525 4.979 4.480 -0.044 0.000 0.331 236 M C -1.852 174.489 176.300 0.069 0.000 1.004 236 M CA -0.537 54.785 55.300 0.036 0.000 0.952 236 M CB 0.121 32.704 32.600 -0.028 0.000 1.511 236 M HN 0.616 nan 8.290 nan 0.000 0.422 237 I N 6.719 127.366 120.570 0.128 0.000 2.306 237 I HA 0.309 4.453 4.170 -0.044 0.000 0.288 237 I C -0.540 175.691 176.117 0.190 0.000 1.036 237 I CA -0.504 60.872 61.300 0.127 0.000 1.221 237 I CB 0.832 38.914 38.000 0.137 0.000 1.385 237 I HN 0.683 nan 8.210 nan 0.000 0.472 238 I N 5.631 126.310 120.570 0.182 0.000 2.371 238 I HA 0.300 4.443 4.170 -0.044 0.000 0.290 238 I C 1.246 177.506 176.117 0.238 0.000 1.028 238 I CA 0.229 61.699 61.300 0.283 0.000 1.345 238 I CB 1.129 39.277 38.000 0.247 0.000 1.407 238 I HN 0.879 nan 8.210 nan 0.000 0.501 239 G N 3.833 112.821 108.800 0.314 0.000 2.136 239 G HA2 -0.017 3.916 3.960 -0.044 0.000 0.242 239 G HA3 -0.017 3.916 3.960 -0.044 0.000 0.242 239 G C 0.211 175.229 174.900 0.196 0.000 0.989 239 G CA -0.137 45.102 45.100 0.232 0.000 0.682 239 G HN 1.294 nan 8.290 nan 0.000 0.522 240 G N -1.411 107.509 108.800 0.199 0.000 2.320 240 G HA2 0.550 4.484 3.960 -0.044 0.000 0.296 240 G HA3 0.550 4.484 3.960 -0.044 0.000 0.296 240 G C -1.364 173.660 174.900 0.206 0.000 1.306 240 G CA -0.445 44.773 45.100 0.197 0.000 0.836 240 G HN 0.813 nan 8.290 nan 0.000 0.517 241 I N 1.243 121.966 120.570 0.255 0.000 2.382 241 I HA 0.277 4.421 4.170 -0.044 0.000 0.286 241 I C -1.045 175.306 176.117 0.389 0.000 1.002 241 I CA -0.637 60.846 61.300 0.305 0.000 1.135 241 I CB 1.936 40.046 38.000 0.184 0.000 1.288 241 I HN 0.323 nan 8.210 nan 0.000 0.448 242 D N 5.300 125.920 120.400 0.367 0.000 2.365 242 D HA 0.123 4.737 4.640 -0.044 0.000 0.237 242 D C 0.941 177.335 176.300 0.156 0.000 1.190 242 D CA -0.014 54.171 54.000 0.308 0.000 0.867 242 D CB 0.713 41.580 40.800 0.111 0.000 1.050 242 D HN 0.429 nan 8.370 nan 0.000 0.491 243 H N 0.808 119.951 119.070 0.122 0.000 2.491 243 H HA -0.084 4.445 4.556 -0.044 0.000 0.290 243 H C 2.040 177.166 175.328 -0.337 0.000 1.050 243 H CA 1.418 57.370 56.048 -0.160 0.000 1.309 243 H CB 0.287 29.972 29.762 -0.128 0.000 1.392 243 H HN 0.347 nan 8.280 nan 0.000 0.554 244 S N -0.143 115.532 115.700 -0.041 0.000 2.522 244 S HA -0.012 4.432 4.470 -0.044 0.000 0.227 244 S C 1.710 176.213 174.600 -0.161 0.000 0.986 244 S CA 0.358 58.505 58.200 -0.089 0.000 0.929 244 S CB -0.197 63.005 63.200 0.004 0.000 0.769 244 S HN 0.375 nan 8.310 nan 0.000 0.529 245 L N 0.114 121.180 121.223 -0.261 0.000 2.446 245 L HA 0.276 4.590 4.340 -0.044 0.000 0.219 245 L C 0.621 177.306 176.870 -0.309 0.000 1.116 245 L CA 0.112 54.734 54.840 -0.363 0.000 0.844 245 L CB -0.261 41.392 42.059 -0.676 0.000 0.970 245 L HN 0.595 nan 8.230 nan 0.000 0.457 246 Y N -3.213 116.871 120.300 -0.360 0.000 2.605 246 Y HA 0.643 5.165 4.550 -0.047 0.000 0.343 246 Y C -0.533 175.314 175.900 -0.088 0.000 1.036 246 Y CA -1.237 56.752 58.100 -0.185 0.000 1.065 246 Y CB 1.257 39.661 38.460 -0.092 0.000 1.288 246 Y HN -0.377 nan 8.280 nan 0.000 0.481 247 T N 2.194 116.797 114.554 0.082 0.000 2.829 247 T HA 0.587 4.910 4.350 -0.044 0.000 0.280 247 T C 0.384 175.171 174.700 0.145 0.000 0.999 247 T CA 0.526 62.631 62.100 0.008 0.000 0.983 247 T CB 0.816 69.664 68.868 -0.033 0.000 0.968 247 T HN 1.520 nan 8.240 nan 0.000 0.446 248 G N 3.456 112.310 108.800 0.090 0.000 2.531 248 G HA2 -0.244 3.689 3.960 -0.044 0.000 0.274 248 G HA3 -0.244 3.689 3.960 -0.044 0.000 0.274 248 G C -0.050 174.989 174.900 0.231 0.000 1.159 248 G CA -0.029 45.152 45.100 0.136 0.000 0.969 248 G HN 1.306 nan 8.290 nan 0.000 0.554 249 S N 0.376 116.198 115.700 0.203 0.000 2.499 249 S HA 0.669 5.113 4.470 -0.044 0.000 0.279 249 S C 0.079 174.701 174.600 0.036 0.000 1.219 249 S CA -0.670 57.608 58.200 0.130 0.000 1.062 249 S CB 1.841 65.176 63.200 0.224 0.000 0.978 249 S HN 0.737 nan 8.310 nan 0.000 0.489 250 L N 3.246 124.350 121.223 -0.199 0.000 2.283 250 L HA 0.355 4.669 4.340 -0.044 0.000 0.287 250 L C -1.086 175.380 176.870 -0.674 0.000 1.073 250 L CA -0.402 54.161 54.840 -0.460 0.000 0.822 250 L CB 0.252 41.979 42.059 -0.553 0.000 1.186 250 L HN 0.752 nan 8.230 nan 0.000 0.436 251 W N 3.420 124.317 121.300 -0.672 0.000 2.478 251 W HA 0.391 5.024 4.660 -0.046 0.000 0.318 251 W C -0.619 175.252 176.519 -1.080 0.000 1.062 251 W CA -0.229 56.552 57.345 -0.940 0.000 1.210 251 W CB 1.054 29.678 29.460 -1.394 0.000 1.325 251 W HN 0.252 nan 8.180 nan 0.000 0.496 252 Y N 1.859 121.939 120.300 -0.366 0.000 2.341 252 Y HA 0.434 4.958 4.550 -0.043 0.000 0.337 252 Y C 0.603 176.658 175.900 0.257 0.000 1.014 252 Y CA -0.727 57.325 58.100 -0.080 0.000 1.111 252 Y CB 1.910 40.310 38.460 -0.101 0.000 1.194 252 Y HN 0.131 nan 8.280 nan 0.000 0.462 253 T N 6.105 120.988 114.554 0.549 0.000 2.797 253 T HA 0.433 4.757 4.350 -0.044 0.000 0.279 253 T C -2.748 172.125 174.700 0.288 0.000 0.991 253 T CA -2.521 59.870 62.100 0.485 0.000 0.979 253 T CB 0.730 69.849 68.868 0.419 0.000 0.943 253 T HN 0.290 nan 8.240 nan 0.000 0.444 254 P HA 0.252 nan 4.420 nan 0.000 0.271 254 P C -0.371 177.028 177.300 0.164 0.000 1.218 254 P CA -0.247 62.951 63.100 0.163 0.000 0.780 254 P CB 0.459 32.238 31.700 0.131 0.000 0.901 255 I N 3.393 124.060 120.570 0.162 0.000 2.421 255 I HA 0.109 4.253 4.170 -0.044 0.000 0.291 255 I C 2.173 178.381 176.117 0.153 0.000 1.089 255 I CA 0.015 61.433 61.300 0.197 0.000 1.354 255 I CB 0.330 38.480 38.000 0.249 0.000 1.413 255 I HN 0.421 nan 8.210 nan 0.000 0.513 256 R N 5.692 126.297 120.500 0.174 0.000 2.075 256 R HA 0.021 4.335 4.340 -0.044 0.000 0.232 256 R C 0.782 177.144 176.300 0.103 0.000 1.126 256 R CA 1.217 57.402 56.100 0.141 0.000 0.963 256 R CB 0.286 30.689 30.300 0.173 0.000 0.858 256 R HN 0.620 nan 8.270 nan 0.000 0.435 257 R N -0.099 120.492 120.500 0.151 0.000 2.604 257 R HA 0.112 4.426 4.340 -0.044 0.000 0.270 257 R C -1.601 174.763 176.300 0.107 0.000 1.052 257 R CA -0.507 55.624 56.100 0.052 0.000 0.902 257 R CB 1.624 31.873 30.300 -0.085 0.000 1.233 257 R HN 0.059 nan 8.270 nan 0.000 0.455 258 E N 4.771 124.874 120.200 -0.161 0.000 1.856 258 E HA 0.090 4.413 4.350 -0.044 0.000 0.263 258 E C -0.287 176.207 176.600 -0.177 0.000 1.137 258 E CA -0.096 55.943 56.400 -0.601 0.000 1.007 258 E CB 0.296 29.362 29.700 -1.056 0.000 1.117 258 E HN 0.480 nan 8.360 nan 0.000 0.438 259 W N 1.675 122.899 121.300 -0.127 0.000 4.502 259 W HA 0.187 4.822 4.660 -0.042 0.000 0.167 259 W C -0.170 176.342 176.519 -0.011 0.000 3.423 259 W CA -0.290 57.044 57.345 -0.018 0.000 1.274 259 W CB -0.657 28.797 29.460 -0.010 0.000 2.073 259 W HN 0.034 nan 8.180 nan 0.000 0.398 260 Y N 0.730 120.814 120.300 -0.360 0.000 2.260 260 Y HA 0.235 4.758 4.550 -0.045 0.000 0.339 260 Y C -0.010 175.829 175.900 -0.103 0.000 1.317 260 Y CA -0.201 57.694 58.100 -0.343 0.000 1.514 260 Y CB 0.012 38.105 38.460 -0.611 0.000 1.382 260 Y HN -0.147 nan 8.280 nan 0.000 0.581 261 Y N 0.924 121.416 120.300 0.320 0.000 2.568 261 Y HA 0.093 4.617 4.550 -0.042 0.000 0.338 261 Y C 0.414 176.454 175.900 0.234 0.000 1.245 261 Y CA -0.259 58.044 58.100 0.337 0.000 1.667 261 Y CB -0.352 38.327 38.460 0.365 0.000 1.568 261 Y HN 0.408 nan 8.280 nan 0.000 0.471 262 E N 3.061 123.466 120.200 0.341 0.000 2.259 262 E HA 0.483 4.806 4.350 -0.044 0.000 0.281 262 E C -0.736 176.016 176.600 0.252 0.000 1.027 262 E CA -0.566 56.002 56.400 0.280 0.000 0.838 262 E CB 0.894 30.855 29.700 0.435 0.000 1.066 262 E HN 0.435 nan 8.360 nan 0.000 0.401 263 V N 1.423 121.450 119.914 0.189 0.000 3.119 263 V HA 0.659 4.753 4.120 -0.044 0.000 0.311 263 V C -0.495 175.673 176.094 0.123 0.000 1.259 263 V CA -1.015 61.377 62.300 0.154 0.000 1.067 263 V CB 1.590 33.492 31.823 0.133 0.000 1.123 263 V HN 0.634 nan 8.190 nan 0.000 0.463 264 I N 1.106 121.731 120.570 0.093 0.000 2.447 264 I HA 0.490 4.634 4.170 -0.044 0.000 0.287 264 I C -0.916 175.218 176.117 0.029 0.000 1.023 264 I CA -0.350 61.000 61.300 0.083 0.000 1.083 264 I CB 1.863 39.922 38.000 0.099 0.000 1.245 264 I HN 0.508 nan 8.210 nan 0.000 0.434 265 I N 6.914 127.505 120.570 0.035 0.000 2.325 265 I HA 0.108 4.251 4.170 -0.044 0.000 0.291 265 I C 1.241 177.400 176.117 0.070 0.000 1.019 265 I CA -0.274 61.013 61.300 -0.022 0.000 1.302 265 I CB 1.441 39.400 38.000 -0.069 0.000 1.401 265 I HN 0.494 nan 8.210 nan 0.000 0.485 266 V N 3.626 123.550 119.914 0.017 0.000 3.174 266 V HA 0.285 4.379 4.120 -0.044 0.000 0.254 266 V C 0.534 176.673 176.094 0.074 0.000 1.120 266 V CA 0.501 62.843 62.300 0.070 0.000 1.114 266 V CB -0.544 31.296 31.823 0.028 0.000 0.756 266 V HN 0.943 nan 8.190 nan 0.000 0.467 267 R N -0.332 120.104 120.500 -0.105 0.000 2.709 267 R HA 0.736 5.050 4.340 -0.044 0.000 0.270 267 R C -1.663 174.362 176.300 -0.458 0.000 1.038 267 R CA -0.093 55.847 56.100 -0.265 0.000 0.872 267 R CB 1.962 32.081 30.300 -0.301 0.000 1.259 267 R HN 0.430 nan 8.270 nan 0.000 0.473 268 V N 0.121 119.688 119.914 -0.578 0.000 2.789 268 V HA 0.722 4.815 4.120 -0.044 0.000 0.311 268 V C -1.362 174.634 176.094 -0.164 0.000 1.073 268 V CA -0.317 61.772 62.300 -0.352 0.000 0.921 268 V CB 2.045 33.583 31.823 -0.475 0.000 1.009 268 V HN 0.985 nan 8.190 nan 0.000 0.426 269 E N 6.577 126.742 120.200 -0.059 0.000 2.288 269 E HA 0.626 4.950 4.350 -0.044 0.000 0.268 269 E C -1.417 175.181 176.600 -0.003 0.000 0.885 269 E CA -1.103 55.282 56.400 -0.025 0.000 0.767 269 E CB 2.687 32.383 29.700 -0.006 0.000 1.220 269 E HN 0.549 nan 8.360 nan 0.000 0.427 270 I N 2.413 122.988 120.570 0.008 0.000 2.355 270 I HA 0.195 4.339 4.170 -0.044 0.000 0.288 270 I C -0.116 176.033 176.117 0.054 0.000 0.999 270 I CA -0.967 60.353 61.300 0.035 0.000 1.163 270 I CB 0.295 38.311 38.000 0.026 0.000 1.316 270 I HN 0.657 nan 8.210 nan 0.000 0.454 271 N N 5.109 123.857 118.700 0.081 0.000 2.705 271 N HA -0.202 4.512 4.740 -0.044 0.000 0.255 271 N C 1.204 176.748 175.510 0.057 0.000 1.008 271 N CA 1.308 54.408 53.050 0.082 0.000 0.742 271 N CB -0.774 37.768 38.487 0.092 0.000 0.906 271 N HN 1.110 nan 8.380 nan 0.000 0.541 272 G N -1.245 107.584 108.800 0.048 0.000 2.196 272 G HA2 -0.381 3.552 3.960 -0.044 0.000 0.268 272 G HA3 -0.381 3.552 3.960 -0.044 0.000 0.268 272 G C -0.013 174.895 174.900 0.014 0.000 0.975 272 G CA 0.904 46.024 45.100 0.034 0.000 0.648 272 G HN 0.755 nan 8.290 nan 0.000 0.538 273 Q N 1.203 121.011 119.800 0.013 0.000 2.360 273 Q HA 0.520 4.834 4.340 -0.044 0.000 0.254 273 Q C -0.181 175.810 176.000 -0.015 0.000 0.975 273 Q CA -0.656 55.147 55.803 -0.001 0.000 0.912 273 Q CB 0.919 29.661 28.738 0.007 0.000 1.212 273 Q HN 0.234 nan 8.270 nan 0.000 0.452 274 D N 3.572 123.952 120.400 -0.034 0.000 2.458 274 D HA -0.051 4.562 4.640 -0.044 0.000 0.243 274 D C 0.565 176.860 176.300 -0.009 0.000 1.146 274 D CA 0.316 54.288 54.000 -0.046 0.000 0.877 274 D CB 0.873 41.633 40.800 -0.068 0.000 1.176 274 D HN 0.806 nan 8.370 nan 0.000 0.461 275 L N 3.121 124.358 121.223 0.023 0.000 2.376 275 L HA -0.083 4.231 4.340 -0.044 0.000 0.219 275 L C 1.265 178.169 176.870 0.057 0.000 1.133 275 L CA 0.449 55.327 54.840 0.062 0.000 0.816 275 L CB -0.356 41.788 42.059 0.142 0.000 0.933 275 L HN 0.604 nan 8.230 nan 0.000 0.449 276 K N -0.495 119.935 120.400 0.051 0.000 3.016 276 K HA -0.218 4.076 4.320 -0.044 0.000 0.262 276 K C -0.011 176.582 176.600 -0.012 0.000 1.043 276 K CA 0.681 56.976 56.287 0.013 0.000 0.761 276 K CB -1.669 30.824 32.500 -0.011 0.000 1.230 276 K HN 0.339 nan 8.250 nan 0.000 0.485 277 M N 0.660 120.251 119.600 -0.015 0.000 2.291 277 M HA 0.123 4.577 4.480 -0.044 0.000 0.324 277 M C 0.559 176.705 176.300 -0.256 0.000 1.148 277 M CA -0.641 54.556 55.300 -0.171 0.000 1.104 277 M CB 0.564 32.985 32.600 -0.299 0.000 1.483 277 M HN -0.005 nan 8.290 nan 0.000 0.467 278 D N 0.674 120.930 120.400 -0.240 0.000 2.487 278 D HA -0.047 4.567 4.640 -0.044 0.000 0.243 278 D C 0.889 176.989 176.300 -0.333 0.000 1.154 278 D CA 0.100 53.977 54.000 -0.205 0.000 0.876 278 D CB 1.007 41.721 40.800 -0.143 0.000 1.161 278 D HN 0.728 nan 8.370 nan 0.000 0.478 279 c N 4.693 123.178 118.600 -0.192 0.000 2.393 279 c HA -0.235 4.309 4.570 -0.044 0.000 0.275 279 c C 2.314 176.362 174.090 -0.071 0.000 1.170 279 c CA 1.174 57.453 56.329 -0.083 0.000 1.827 279 c CB -0.614 41.911 42.510 0.026 0.000 2.131 279 c HN 0.700 nan 8.230 nan 0.000 0.474 280 K N -0.265 120.105 120.400 -0.049 0.000 2.211 280 K HA -0.093 4.201 4.320 -0.044 0.000 0.203 280 K C 1.929 178.554 176.600 0.042 0.000 1.050 280 K CA 0.986 57.320 56.287 0.078 0.000 0.945 280 K CB -0.173 32.410 32.500 0.140 0.000 0.732 280 K HN 0.559 nan 8.250 nan 0.000 0.451 281 E N 0.202 120.301 120.200 -0.168 0.000 2.153 281 E HA -0.168 4.156 4.350 -0.044 0.000 0.194 281 E C 1.772 178.342 176.600 -0.050 0.000 0.988 281 E CA 1.251 57.534 56.400 -0.195 0.000 0.811 281 E CB -0.149 29.346 29.700 -0.341 0.000 0.746 281 E HN 0.411 nan 8.360 nan 0.000 0.466 282 Y N 0.952 121.279 120.300 0.045 0.000 2.373 282 Y HA -0.012 4.512 4.550 -0.043 0.000 0.293 282 Y C 1.392 177.315 175.900 0.038 0.000 1.129 282 Y CA 0.628 58.746 58.100 0.031 0.000 1.226 282 Y CB -0.138 38.326 38.460 0.008 0.000 1.000 282 Y HN 0.051 nan 8.280 nan 0.000 0.549 283 N N -0.763 118.057 118.700 0.199 0.000 2.401 283 N HA -0.038 4.675 4.740 -0.044 0.000 0.264 283 N C -0.716 174.861 175.510 0.111 0.000 1.238 283 N CA -0.182 52.958 53.050 0.150 0.000 0.889 283 N CB 0.011 38.605 38.487 0.178 0.000 1.196 283 N HN 0.151 nan 8.380 nan 0.000 0.511 284 Y N 2.885 123.098 120.300 -0.145 0.000 2.680 284 Y HA 0.066 4.590 4.550 -0.044 0.000 0.356 284 Y C 0.925 176.504 175.900 -0.535 0.000 1.122 284 Y CA 0.202 57.995 58.100 -0.511 0.000 1.509 284 Y CB -0.456 37.754 38.460 -0.417 0.000 1.245 284 Y HN 0.308 nan 8.280 nan 0.000 0.513 285 D N 1.565 121.581 120.400 -0.640 0.000 2.724 285 D HA -0.186 4.428 4.640 -0.044 0.000 0.239 285 D C -0.927 175.426 176.300 0.088 0.000 0.968 285 D CA 1.768 55.635 54.000 -0.221 0.000 1.859 285 D CB -1.091 39.473 40.800 -0.393 0.000 1.327 285 D HN 0.666 nan 8.370 nan 0.000 0.636 286 K N -0.507 119.899 120.400 0.010 0.000 2.931 286 K HA 0.560 4.854 4.320 -0.044 0.000 0.292 286 K C -1.845 174.759 176.600 0.007 0.000 1.077 286 K CA -0.414 55.924 56.287 0.085 0.000 0.829 286 K CB 0.885 33.474 32.500 0.148 0.000 1.488 286 K HN 0.142 nan 8.250 nan 0.000 0.358 287 S N 1.130 116.855 115.700 0.041 0.000 2.561 287 S HA 0.706 5.150 4.470 -0.044 0.000 0.303 287 S C -0.294 174.315 174.600 0.015 0.000 1.110 287 S CA -0.810 57.399 58.200 0.015 0.000 1.034 287 S CB 0.505 63.734 63.200 0.048 0.000 1.010 287 S HN 0.538 nan 8.310 nan 0.000 0.482 288 I N -0.543 120.014 120.570 -0.022 0.000 2.934 288 I HA 0.795 4.938 4.170 -0.044 0.000 0.306 288 I C -1.214 174.953 176.117 0.083 0.000 1.110 288 I CA -1.259 60.054 61.300 0.022 0.000 1.019 288 I CB 1.869 39.809 38.000 -0.100 0.000 1.227 288 I HN 0.255 nan 8.210 nan 0.000 0.434 289 V N 2.993 123.016 119.914 0.183 0.000 2.350 289 V HA 0.393 4.486 4.120 -0.044 0.000 0.276 289 V C -0.897 175.345 176.094 0.247 0.000 1.028 289 V CA 0.092 62.518 62.300 0.210 0.000 0.860 289 V CB 0.769 32.718 31.823 0.210 0.000 0.990 289 V HN 0.765 nan 8.190 nan 0.000 0.453 290 D N 3.003 123.500 120.400 0.163 0.000 2.402 290 D HA 0.235 4.849 4.640 -0.044 0.000 0.252 290 D C 1.102 177.453 176.300 0.084 0.000 1.294 290 D CA -0.030 54.044 54.000 0.123 0.000 0.948 290 D CB 1.957 42.802 40.800 0.075 0.000 1.202 290 D HN 0.450 nan 8.370 nan 0.000 0.561 291 S N 1.511 117.245 115.700 0.056 0.000 2.447 291 S HA -0.030 4.414 4.470 -0.044 0.000 0.233 291 S C 1.827 176.441 174.600 0.025 0.000 1.006 291 S CA 0.745 58.959 58.200 0.024 0.000 0.957 291 S CB -0.066 63.104 63.200 -0.050 0.000 0.773 291 S HN 0.418 nan 8.310 nan 0.000 0.507 292 G N 0.450 109.246 108.800 -0.007 0.000 3.088 292 G HA2 0.316 4.250 3.960 -0.044 0.000 0.212 292 G HA3 0.316 4.250 3.960 -0.044 0.000 0.212 292 G C 0.021 174.908 174.900 -0.021 0.000 1.173 292 G CA 0.006 45.080 45.100 -0.045 0.000 0.779 292 G HN 0.482 nan 8.290 nan 0.000 0.540 293 T N -0.103 114.459 114.554 0.013 0.000 2.824 293 T HA 0.368 4.692 4.350 -0.044 0.000 0.282 293 T C 1.293 176.018 174.700 0.042 0.000 0.993 293 T CA -0.417 61.691 62.100 0.013 0.000 0.967 293 T CB 2.021 70.889 68.868 0.001 0.000 0.960 293 T HN -0.006 nan 8.240 nan 0.000 0.441 294 T N 2.782 117.359 114.554 0.038 0.000 2.668 294 T HA -0.026 4.298 4.350 -0.044 0.000 0.262 294 T C 1.115 175.843 174.700 0.047 0.000 1.045 294 T CA 0.848 62.983 62.100 0.057 0.000 1.152 294 T CB -0.152 68.743 68.868 0.044 0.000 0.864 294 T HN 0.412 nan 8.240 nan 0.000 0.419 295 N N 1.240 119.948 118.700 0.013 0.000 2.381 295 N HA 0.342 5.056 4.740 -0.044 0.000 0.254 295 N C -0.712 174.793 175.510 -0.009 0.000 1.264 295 N CA -0.667 52.376 53.050 -0.012 0.000 0.942 295 N CB 0.190 38.649 38.487 -0.047 0.000 1.190 295 N HN 0.109 nan 8.380 nan 0.000 0.495 296 L N 1.201 122.408 121.223 -0.028 0.000 2.261 296 L HA 0.307 4.621 4.340 -0.044 0.000 0.289 296 L C -0.305 176.544 176.870 -0.036 0.000 1.059 296 L CA -0.042 54.783 54.840 -0.024 0.000 0.816 296 L CB -0.111 41.932 42.059 -0.026 0.000 1.191 296 L HN 0.333 nan 8.230 nan 0.000 0.431 297 R N 6.185 126.664 120.500 -0.035 0.000 2.294 297 R HA 0.638 4.952 4.340 -0.044 0.000 0.319 297 R C -1.204 175.084 176.300 -0.020 0.000 0.984 297 R CA -0.665 55.404 56.100 -0.052 0.000 0.861 297 R CB 1.215 31.468 30.300 -0.079 0.000 1.104 297 R HN 0.608 nan 8.270 nan 0.000 0.451 298 L N 4.267 125.502 121.223 0.019 0.000 2.346 298 L HA 0.506 4.819 4.340 -0.044 0.000 0.274 298 L C -2.290 174.626 176.870 0.076 0.000 1.007 298 L CA -2.755 52.136 54.840 0.086 0.000 0.818 298 L CB 2.125 44.299 42.059 0.192 0.000 1.284 298 L HN 0.265 nan 8.230 nan 0.000 0.424 299 P HA -0.016 nan 4.420 nan 0.000 0.267 299 P C 0.389 177.780 177.300 0.151 0.000 1.200 299 P CA -0.082 63.070 63.100 0.086 0.000 0.772 299 P CB 0.661 32.447 31.700 0.142 0.000 0.855 300 K N 3.282 123.759 120.400 0.128 0.000 2.031 300 K HA -0.338 3.956 4.320 -0.044 0.000 0.228 300 K C 1.788 178.499 176.600 0.185 0.000 1.050 300 K CA 2.509 58.888 56.287 0.155 0.000 0.980 300 K CB -0.315 32.260 32.500 0.126 0.000 0.738 300 K HN 0.311 nan 8.250 nan 0.000 0.451 301 K N 0.038 120.519 120.400 0.134 0.000 2.063 301 K HA -0.140 4.154 4.320 -0.044 0.000 0.208 301 K C 1.966 178.620 176.600 0.091 0.000 1.048 301 K CA 1.734 58.068 56.287 0.078 0.000 0.928 301 K CB 0.035 32.538 32.500 0.006 0.000 0.713 301 K HN 0.101 nan 8.250 nan 0.000 0.442 302 V N 0.887 120.880 119.914 0.132 0.000 2.427 302 V HA -0.203 3.890 4.120 -0.044 0.000 0.248 302 V C 1.975 178.165 176.094 0.160 0.000 1.051 302 V CA 1.718 64.116 62.300 0.163 0.000 1.048 302 V CB -0.642 31.325 31.823 0.240 0.000 0.666 302 V HN 0.319 nan 8.190 nan 0.000 0.456 303 F N 1.398 121.383 119.950 0.058 0.000 2.069 303 F HA -0.230 4.270 4.527 -0.045 0.000 0.298 303 F C 2.485 178.316 175.800 0.050 0.000 1.113 303 F CA 2.270 60.303 58.000 0.055 0.000 1.214 303 F CB -0.105 38.928 39.000 0.055 0.000 0.978 303 F HN 0.155 nan 8.300 nan 0.000 0.474 304 E N 0.190 120.391 120.200 0.002 0.000 2.118 304 E HA -0.236 4.088 4.350 -0.044 0.000 0.195 304 E C 2.306 178.813 176.600 -0.155 0.000 0.992 304 E CA 1.029 57.362 56.400 -0.111 0.000 0.804 304 E CB -0.393 29.323 29.700 0.026 0.000 0.741 304 E HN 0.552 nan 8.360 nan 0.000 0.458 305 A N 1.331 124.105 122.820 -0.077 0.000 1.898 305 A HA -0.058 4.235 4.320 -0.044 0.000 0.216 305 A C 2.366 179.891 177.584 -0.098 0.000 1.181 305 A CA 1.504 53.502 52.037 -0.066 0.000 0.620 305 A CB -0.582 18.415 19.000 -0.006 0.000 0.819 305 A HN 0.292 nan 8.150 nan 0.000 0.442 306 A N 0.140 122.893 122.820 -0.110 0.000 1.865 306 A HA -0.067 4.227 4.320 -0.044 0.000 0.217 306 A C 2.343 179.821 177.584 -0.177 0.000 1.191 306 A CA 2.584 54.551 52.037 -0.115 0.000 0.623 306 A CB -1.407 17.543 19.000 -0.083 0.000 0.826 306 A HN 1.130 nan 8.150 nan 0.000 0.444 307 V N -1.636 118.070 119.914 -0.347 0.000 2.490 307 V HA -0.222 3.871 4.120 -0.044 0.000 0.250 307 V C 2.215 178.047 176.094 -0.435 0.000 1.061 307 V CA 2.458 64.504 62.300 -0.422 0.000 1.064 307 V CB -0.964 30.485 31.823 -0.624 0.000 0.670 307 V HN 0.561 nan 8.190 nan 0.000 0.461 308 K N 0.401 120.610 120.400 -0.319 0.000 2.097 308 K HA -0.178 4.115 4.320 -0.044 0.000 0.206 308 K C 2.466 178.958 176.600 -0.179 0.000 1.049 308 K CA 1.687 57.827 56.287 -0.246 0.000 0.933 308 K CB -0.254 32.147 32.500 -0.166 0.000 0.717 308 K HN 0.534 nan 8.250 nan 0.000 0.442 309 S N 0.311 115.934 115.700 -0.129 0.000 2.406 309 S HA 0.004 4.448 4.470 -0.044 0.000 0.228 309 S C 1.814 176.401 174.600 -0.023 0.000 1.020 309 S CA 0.621 58.784 58.200 -0.061 0.000 0.965 309 S CB -0.079 63.101 63.200 -0.034 0.000 0.798 309 S HN 0.288 nan 8.310 nan 0.000 0.488 310 I N 0.898 121.448 120.570 -0.033 0.000 2.333 310 I HA -0.083 4.061 4.170 -0.044 0.000 0.246 310 I C 2.468 178.641 176.117 0.093 0.000 1.106 310 I CA 0.929 62.297 61.300 0.114 0.000 1.411 310 I CB -0.216 37.929 38.000 0.242 0.000 1.082 310 I HN 0.163 nan 8.210 nan 0.000 0.420 311 K N 1.026 121.281 120.400 -0.241 0.000 2.103 311 K HA -0.156 4.138 4.320 -0.044 0.000 0.207 311 K C 2.255 178.829 176.600 -0.044 0.000 1.048 311 K CA 1.564 57.695 56.287 -0.261 0.000 0.930 311 K CB -0.232 31.935 32.500 -0.556 0.000 0.716 311 K HN 0.325 nan 8.250 nan 0.000 0.444 312 A N 1.242 124.027 122.820 -0.059 0.000 1.898 312 A HA -0.052 4.242 4.320 -0.044 0.000 0.216 312 A C 2.320 179.912 177.584 0.014 0.000 1.181 312 A CA 1.663 53.684 52.037 -0.025 0.000 0.620 312 A CB -0.544 18.434 19.000 -0.036 0.000 0.819 312 A HN 0.323 nan 8.150 nan 0.000 0.442 313 A N 0.124 122.973 122.820 0.048 0.000 1.969 313 A HA 0.012 4.306 4.320 -0.044 0.000 0.218 313 A C 2.084 179.699 177.584 0.051 0.000 1.169 313 A CA 1.832 53.908 52.037 0.065 0.000 0.635 313 A CB -0.621 18.446 19.000 0.111 0.000 0.810 313 A HN 1.008 nan 8.150 nan 0.000 0.445 314 S N -0.049 115.708 115.700 0.095 0.000 2.573 314 S HA 0.145 4.588 4.470 -0.044 0.000 0.244 314 S C 1.343 175.970 174.600 0.046 0.000 0.984 314 S CA 0.516 58.736 58.200 0.034 0.000 1.001 314 S CB -0.366 62.925 63.200 0.152 0.000 0.788 314 S HN 0.677 nan 8.310 nan 0.000 0.456 315 S N 1.952 117.661 115.700 0.015 0.000 2.368 315 S HA -0.129 4.315 4.470 -0.044 0.000 0.225 315 S C 1.324 175.887 174.600 -0.062 0.000 1.030 315 S CA 1.121 59.314 58.200 -0.012 0.000 0.999 315 S CB -1.922 61.267 63.200 -0.018 0.000 0.844 315 S HN 0.806 nan 8.310 nan 0.000 0.459 316 T N 1.660 116.171 114.554 -0.072 0.000 2.695 316 T HA 0.231 4.555 4.350 -0.044 0.000 0.264 316 T C -0.261 174.359 174.700 -0.132 0.000 0.993 316 T CA -0.011 62.036 62.100 -0.088 0.000 1.248 316 T CB -1.040 67.780 68.868 -0.079 0.000 0.946 316 T HN 0.582 nan 8.240 nan 0.000 0.526 317 E N 1.438 121.552 120.200 -0.144 0.000 7.516 317 E HA -0.143 4.181 4.350 -0.044 0.000 0.417 317 E C -0.543 175.807 176.600 -0.417 0.000 0.487 317 E CA 0.369 56.637 56.400 -0.220 0.000 0.890 317 E CB 0.003 29.596 29.700 -0.179 0.000 0.951 317 E HN 0.783 nan 8.360 nan 0.000 0.265 318 K N 1.862 122.017 120.400 -0.407 0.000 2.258 318 K HA 0.704 4.997 4.320 -0.044 0.000 0.236 318 K C -0.509 175.756 176.600 -0.558 0.000 1.008 318 K CA -0.693 55.334 56.287 -0.433 0.000 0.869 318 K CB 0.968 33.418 32.500 -0.083 0.000 1.171 318 K HN 0.166 nan 8.250 nan 0.000 0.447 319 F N 0.542 120.592 119.950 0.168 0.000 2.575 319 F HA 0.423 4.925 4.527 -0.042 0.000 0.330 319 F C -1.905 173.985 175.800 0.150 0.000 1.056 319 F CA -2.470 55.540 58.000 0.017 0.000 0.964 319 F CB 0.466 39.294 39.000 -0.287 0.000 1.258 319 F HN 0.262 nan 8.300 nan 0.000 0.484 320 P HA 0.095 nan 4.420 nan 0.000 0.271 320 P C 0.153 177.661 177.300 0.347 0.000 1.218 320 P CA -0.245 62.995 63.100 0.233 0.000 0.780 320 P CB 0.582 32.363 31.700 0.135 0.000 0.901 321 D N 1.017 121.624 120.400 0.345 0.000 2.371 321 D HA -0.077 4.537 4.640 -0.044 0.000 0.221 321 D C 1.543 178.023 176.300 0.300 0.000 0.986 321 D CA 0.659 54.914 54.000 0.425 0.000 0.899 321 D CB -0.630 40.344 40.800 0.290 0.000 0.902 321 D HN 0.526 nan 8.370 nan 0.000 0.530 322 G N 0.496 109.424 108.800 0.214 0.000 2.448 322 G HA2 -0.209 3.725 3.960 -0.044 0.000 0.218 322 G HA3 -0.209 3.725 3.960 -0.044 0.000 0.218 322 G C 1.211 176.198 174.900 0.145 0.000 1.135 322 G CA 0.193 45.388 45.100 0.158 0.000 0.784 322 G HN 0.298 nan 8.290 nan 0.000 0.543 323 F N 0.514 120.438 119.950 -0.044 0.000 2.113 323 F HA 0.017 4.517 4.527 -0.046 0.000 0.297 323 F C 2.151 177.815 175.800 -0.226 0.000 1.103 323 F CA 1.001 58.868 58.000 -0.221 0.000 1.248 323 F CB -0.341 38.377 39.000 -0.470 0.000 0.999 323 F HN 0.208 nan 8.300 nan 0.000 0.475 324 W N 0.598 121.732 121.300 -0.277 0.000 2.465 324 W HA -0.005 4.630 4.660 -0.042 0.000 0.268 324 W C 1.592 178.123 176.519 0.019 0.000 1.242 324 W CA 0.453 57.536 57.345 -0.437 0.000 1.248 324 W CB -0.422 28.904 29.460 -0.225 0.000 1.118 324 W HN 0.002 nan 8.180 nan 0.000 0.587 325 L N 0.295 121.669 121.223 0.251 0.000 2.628 325 L HA 0.344 4.658 4.340 -0.044 0.000 0.229 325 L C 1.751 178.717 176.870 0.160 0.000 1.137 325 L CA 0.486 55.475 54.840 0.248 0.000 0.909 325 L CB -0.730 41.442 42.059 0.188 0.000 1.137 325 L HN 0.186 nan 8.230 nan 0.000 0.470 326 G N 0.399 109.275 108.800 0.126 0.000 2.153 326 G HA2 -0.293 3.640 3.960 -0.044 0.000 0.252 326 G HA3 -0.293 3.640 3.960 -0.044 0.000 0.252 326 G C 0.654 175.594 174.900 0.065 0.000 0.994 326 G CA 0.755 45.907 45.100 0.086 0.000 0.698 326 G HN 0.504 nan 8.290 nan 0.000 0.521 327 E N -0.721 119.522 120.200 0.071 0.000 2.094 327 E HA 0.113 4.437 4.350 -0.044 0.000 0.193 327 E C 1.327 177.969 176.600 0.070 0.000 0.950 327 E CA 0.289 56.728 56.400 0.066 0.000 0.842 327 E CB 0.114 29.855 29.700 0.068 0.000 0.816 327 E HN 0.563 nan 8.360 nan 0.000 0.465 328 Q N 1.513 121.367 119.800 0.090 0.000 2.259 328 Q HA 0.265 4.579 4.340 -0.044 0.000 0.249 328 Q C -0.900 175.180 176.000 0.134 0.000 0.914 328 Q CA -0.725 55.132 55.803 0.091 0.000 0.904 328 Q CB 0.730 29.523 28.738 0.092 0.000 1.213 328 Q HN 0.021 nan 8.270 nan 0.000 0.428 329 L N 1.360 122.625 121.223 0.070 0.000 2.416 329 L HA 0.722 5.036 4.340 -0.044 0.000 0.262 329 L C -0.498 176.325 176.870 -0.079 0.000 1.093 329 L CA -0.719 54.153 54.840 0.054 0.000 0.801 329 L CB 0.714 42.775 42.059 0.003 0.000 1.191 329 L HN 0.336 nan 8.230 nan 0.000 0.459 330 V N 0.594 120.389 119.914 -0.199 0.000 2.588 330 V HA 0.655 4.748 4.120 -0.044 0.000 0.304 330 V C -0.929 174.848 176.094 -0.529 0.000 1.042 330 V CA -0.273 61.718 62.300 -0.515 0.000 0.877 330 V CB 1.460 32.669 31.823 -1.023 0.000 0.996 330 V HN 1.058 nan 8.190 nan 0.000 0.425 331 c N 6.666 124.895 118.600 -0.619 0.000 2.455 331 c HA 0.724 5.268 4.570 -0.044 0.000 0.320 331 c C -0.282 173.438 174.090 -0.618 0.000 1.226 331 c CA -1.056 55.005 56.329 -0.447 0.000 1.569 331 c CB 0.844 43.203 42.510 -0.252 0.000 2.200 331 c HN 0.930 nan 8.230 nan 0.000 0.491 332 W N 0.168 121.443 121.300 -0.042 0.000 3.164 332 W HA 0.485 5.117 4.660 -0.047 0.000 0.325 332 W C -0.311 176.171 176.519 -0.061 0.000 1.228 332 W CA -0.576 56.744 57.345 -0.042 0.000 1.024 332 W CB 0.633 30.068 29.460 -0.041 0.000 1.534 332 W HN 0.363 nan 8.180 nan 0.000 0.614 333 Q N -0.150 119.766 119.800 0.195 0.000 2.316 333 Q HA 0.438 4.751 4.340 -0.044 0.000 0.264 333 Q C 0.625 176.654 176.000 0.049 0.000 0.987 333 Q CA 0.436 56.283 55.803 0.072 0.000 0.852 333 Q CB 1.979 30.735 28.738 0.031 0.000 1.287 333 Q HN 0.667 nan 8.270 nan 0.000 0.448 334 A N 2.895 125.716 122.820 0.001 0.000 1.283 334 A HA -0.307 3.987 4.320 -0.044 0.000 0.229 334 A C 0.983 178.571 177.584 0.006 0.000 0.488 334 A CA 2.226 54.250 52.037 -0.021 0.000 1.094 334 A CB -1.736 17.255 19.000 -0.015 0.000 1.470 334 A HN 1.044 nan 8.150 nan 0.000 0.723 335 G N -3.218 105.597 108.800 0.026 0.000 4.541 335 G HA2 0.417 4.351 3.960 -0.044 0.000 0.246 335 G HA3 0.417 4.351 3.960 -0.044 0.000 0.246 335 G C 0.743 175.640 174.900 -0.005 0.000 1.034 335 G CA 1.304 46.428 45.100 0.039 0.000 0.818 335 G HN 1.524 nan 8.290 nan 0.000 0.359 336 T N -0.717 113.818 114.554 -0.031 0.000 3.023 336 T HA 0.019 4.343 4.350 -0.044 0.000 0.266 336 T C 1.343 175.866 174.700 -0.296 0.000 1.093 336 T CA 0.862 62.906 62.100 -0.094 0.000 1.129 336 T CB -0.558 68.295 68.868 -0.024 0.000 0.899 336 T HN 0.181 nan 8.240 nan 0.000 0.491 337 T N 4.696 118.993 114.554 -0.428 0.000 2.367 337 T HA 0.012 4.336 4.350 -0.044 0.000 0.207 337 T C -2.156 171.945 174.700 -0.998 0.000 1.065 337 T CA -0.361 61.135 62.100 -1.006 0.000 1.252 337 T CB -0.205 68.089 68.868 -0.957 0.000 1.023 337 T HN 0.353 nan 8.240 nan 0.000 0.462 338 P HA 0.154 nan 4.420 nan 0.000 0.218 338 P C 0.404 177.512 177.300 -0.320 0.000 1.793 338 P CA -0.540 62.233 63.100 -0.545 0.000 0.941 338 P CB -0.264 31.154 31.700 -0.470 0.000 1.919 339 W N 1.096 122.299 121.300 -0.162 0.000 2.304 339 W HA -0.220 4.413 4.660 -0.045 0.000 0.315 339 W C 1.819 178.366 176.519 0.046 0.000 1.233 339 W CA 0.816 58.149 57.345 -0.020 0.000 1.261 339 W CB -1.284 28.120 29.460 -0.092 0.000 1.150 339 W HN 0.174 nan 8.180 nan 0.000 0.494 340 N N 0.333 119.134 118.700 0.168 0.000 2.573 340 N HA -0.091 4.623 4.740 -0.044 0.000 0.187 340 N C 1.346 176.865 175.510 0.015 0.000 1.107 340 N CA 1.099 54.190 53.050 0.067 0.000 0.918 340 N CB -0.460 37.987 38.487 -0.066 0.000 0.966 340 N HN 0.321 nan 8.380 nan 0.000 0.448 341 I N -0.338 120.193 120.570 -0.065 0.000 2.716 341 I HA -0.052 4.092 4.170 -0.044 0.000 0.259 341 I C -0.002 175.993 176.117 -0.204 0.000 1.172 341 I CA 0.402 61.575 61.300 -0.211 0.000 1.478 341 I CB 0.040 37.806 38.000 -0.390 0.000 1.104 341 I HN -0.129 nan 8.210 nan 0.000 0.439 342 F N 2.585 122.647 119.950 0.187 0.000 2.385 342 F HA 0.341 4.843 4.527 -0.042 0.000 0.336 342 F C -1.914 174.058 175.800 0.286 0.000 1.100 342 F CA -2.857 55.322 58.000 0.299 0.000 1.116 342 F CB -0.011 39.202 39.000 0.354 0.000 1.166 342 F HN -0.196 nan 8.300 nan 0.000 0.511 343 P HA 0.223 nan 4.420 nan 0.000 0.276 343 P C -0.730 176.808 177.300 0.396 0.000 1.252 343 P CA -0.353 62.954 63.100 0.345 0.000 0.802 343 P CB 1.463 33.320 31.700 0.262 0.000 1.035 344 V N -0.892 119.184 119.914 0.270 0.000 2.953 344 V HA 0.463 4.557 4.120 -0.044 0.000 0.304 344 V C 0.105 176.320 176.094 0.202 0.000 1.073 344 V CA -0.497 61.953 62.300 0.251 0.000 1.064 344 V CB 0.202 32.121 31.823 0.161 0.000 1.047 344 V HN 0.281 nan 8.190 nan 0.000 0.478 345 I N 2.799 123.481 120.570 0.186 0.000 2.410 345 I HA 0.412 4.556 4.170 -0.044 0.000 0.286 345 I C -0.128 175.999 176.117 0.016 0.000 1.009 345 I CA -0.171 61.175 61.300 0.075 0.000 1.111 345 I CB 1.888 39.907 38.000 0.032 0.000 1.262 345 I HN 0.683 nan 8.210 nan 0.000 0.443 346 S N 7.085 122.764 115.700 -0.036 0.000 2.438 346 S HA 0.525 4.968 4.470 -0.044 0.000 0.316 346 S C -0.472 174.022 174.600 -0.176 0.000 1.084 346 S CA -0.586 57.526 58.200 -0.147 0.000 1.107 346 S CB 1.049 64.139 63.200 -0.184 0.000 0.981 346 S HN 0.240 nan 8.310 nan 0.000 0.466 347 L N 3.975 125.022 121.223 -0.293 0.000 2.264 347 L HA 0.415 4.729 4.340 -0.044 0.000 0.289 347 L C -0.860 175.738 176.870 -0.452 0.000 1.044 347 L CA -0.500 54.151 54.840 -0.316 0.000 0.807 347 L CB -0.222 41.632 42.059 -0.341 0.000 1.192 347 L HN 0.575 nan 8.230 nan 0.000 0.425 348 Y N 4.630 124.659 120.300 -0.452 0.000 2.350 348 Y HA 0.492 5.016 4.550 -0.043 0.000 0.340 348 Y C 0.079 175.689 175.900 -0.483 0.000 1.006 348 Y CA -0.350 57.462 58.100 -0.480 0.000 1.166 348 Y CB 0.779 39.011 38.460 -0.380 0.000 1.168 348 Y HN 0.369 nan 8.280 nan 0.000 0.502 349 L N 4.044 124.899 121.223 -0.614 0.000 2.331 349 L HA 0.462 4.776 4.340 -0.044 0.000 0.275 349 L C 0.233 176.901 176.870 -0.337 0.000 1.022 349 L CA -0.930 53.593 54.840 -0.529 0.000 0.812 349 L CB 1.390 42.999 42.059 -0.750 0.000 1.257 349 L HN 0.594 nan 8.230 nan 0.000 0.435 350 M N 1.616 121.167 119.600 -0.083 0.000 2.260 350 M HA 0.109 4.563 4.480 -0.044 0.000 0.348 350 M C 0.599 177.021 176.300 0.202 0.000 1.342 350 M CA 0.350 55.688 55.300 0.064 0.000 1.040 350 M CB 0.514 33.167 32.600 0.089 0.000 1.810 350 M HN 0.768 nan 8.290 nan 0.000 0.453 351 G N 3.489 112.457 108.800 0.281 0.000 2.588 351 G HA2 0.161 4.094 3.960 -0.044 0.000 0.281 351 G HA3 0.161 4.094 3.960 -0.044 0.000 0.281 351 G C 0.180 175.252 174.900 0.286 0.000 1.236 351 G CA -0.421 44.929 45.100 0.417 0.000 0.969 351 G HN 0.909 nan 8.290 nan 0.000 0.504 352 E N -1.490 118.871 120.200 0.268 0.000 2.150 352 E HA -0.054 4.270 4.350 -0.044 0.000 0.193 352 E C 0.533 177.209 176.600 0.127 0.000 0.985 352 E CA 0.410 56.908 56.400 0.164 0.000 0.814 352 E CB 0.106 29.873 29.700 0.112 0.000 0.752 352 E HN 0.100 nan 8.360 nan 0.000 0.466 353 V N 3.024 123.026 119.914 0.146 0.000 2.385 353 V HA 0.030 4.123 4.120 -0.044 0.000 0.269 353 V C 0.376 176.542 176.094 0.120 0.000 1.043 353 V CA -0.482 61.888 62.300 0.116 0.000 0.906 353 V CB 0.694 32.585 31.823 0.113 0.000 0.995 353 V HN 0.198 nan 8.190 nan 0.000 0.467 354 T N 2.177 116.786 114.554 0.093 0.000 2.765 354 T HA 0.258 4.582 4.350 -0.044 0.000 0.284 354 T C 0.648 175.396 174.700 0.079 0.000 0.946 354 T CA 0.290 62.441 62.100 0.085 0.000 1.185 354 T CB 0.253 69.160 68.868 0.065 0.000 0.887 354 T HN 0.819 nan 8.240 nan 0.000 0.532 355 N N 1.205 119.958 118.700 0.087 0.000 2.475 355 N HA -0.150 4.564 4.740 -0.044 0.000 0.152 355 N C -0.310 175.264 175.510 0.107 0.000 1.661 355 N CA 0.661 53.760 53.050 0.082 0.000 3.280 355 N CB -0.877 37.652 38.487 0.071 0.000 1.500 355 N HN 0.738 nan 8.380 nan 0.000 1.126 356 Q N 0.761 120.642 119.800 0.136 0.000 2.306 356 Q HA 0.638 4.952 4.340 -0.044 0.000 0.241 356 Q C -0.357 175.768 176.000 0.209 0.000 0.948 356 Q CA 0.362 56.273 55.803 0.180 0.000 0.886 356 Q CB 1.310 30.181 28.738 0.221 0.000 1.227 356 Q HN 0.386 nan 8.270 nan 0.000 0.457 357 S N 1.503 117.344 115.700 0.235 0.000 2.656 357 S HA 0.842 5.286 4.470 -0.044 0.000 0.273 357 S C -1.472 173.284 174.600 0.261 0.000 1.168 357 S CA -0.885 57.453 58.200 0.230 0.000 0.817 357 S CB 0.815 64.108 63.200 0.155 0.000 1.146 357 S HN 0.620 nan 8.310 nan 0.000 0.475 358 F N -0.706 119.228 119.950 -0.027 0.000 2.631 358 F HA 0.834 5.333 4.527 -0.045 0.000 0.308 358 F C -0.616 174.950 175.800 -0.391 0.000 1.097 358 F CA -1.201 56.646 58.000 -0.254 0.000 0.952 358 F CB 1.403 40.055 39.000 -0.579 0.000 1.307 358 F HN 0.944 nan 8.300 nan 0.000 0.450 359 R N 2.862 123.044 120.500 -0.529 0.000 2.598 359 R HA 0.753 5.067 4.340 -0.044 0.000 0.279 359 R C -1.573 174.404 176.300 -0.538 0.000 0.984 359 R CA -0.785 54.761 56.100 -0.923 0.000 0.999 359 R CB 1.733 31.131 30.300 -1.504 0.000 1.114 359 R HN 0.680 nan 8.270 nan 0.000 0.493 360 I N 2.656 122.859 120.570 -0.611 0.000 2.382 360 I HA 0.218 4.362 4.170 -0.044 0.000 0.286 360 I C -0.516 175.439 176.117 -0.271 0.000 1.002 360 I CA -0.511 60.468 61.300 -0.535 0.000 1.135 360 I CB 1.691 39.141 38.000 -0.916 0.000 1.288 360 I HN 0.735 nan 8.210 nan 0.000 0.448 361 T N 7.654 122.209 114.554 0.003 0.000 2.758 361 T HA 0.622 4.946 4.350 -0.044 0.000 0.285 361 T C 0.117 174.963 174.700 0.244 0.000 0.981 361 T CA -0.384 61.759 62.100 0.072 0.000 0.965 361 T CB 1.337 70.221 68.868 0.026 0.000 0.927 361 T HN 0.515 nan 8.240 nan 0.000 0.448 362 I N 1.560 122.248 120.570 0.197 0.000 2.493 362 I HA 0.664 4.808 4.170 -0.044 0.000 0.298 362 I C -0.747 175.475 176.117 0.176 0.000 0.998 362 I CA -1.184 60.241 61.300 0.208 0.000 1.137 362 I CB 1.105 39.260 38.000 0.259 0.000 1.310 362 I HN 0.427 nan 8.210 nan 0.000 0.445 363 L N 5.196 126.456 121.223 0.062 0.000 2.431 363 L HA 0.470 4.784 4.340 -0.044 0.000 0.260 363 L C -1.570 175.152 176.870 -0.248 0.000 1.098 363 L CA -1.719 53.108 54.840 -0.021 0.000 0.800 363 L CB 0.648 42.645 42.059 -0.103 0.000 1.210 363 L HN 0.413 nan 8.230 nan 0.000 0.465 364 P HA -0.149 nan 4.420 nan 0.000 0.219 364 P C 1.017 177.973 177.300 -0.574 0.000 1.146 364 P CA 0.933 63.505 63.100 -0.881 0.000 0.808 364 P CB 0.197 31.827 31.700 -0.117 0.000 0.779 365 Q N -0.789 118.643 119.800 -0.613 0.000 2.297 365 Q HA -0.165 4.149 4.340 -0.044 0.000 0.208 365 Q C 2.082 177.898 176.000 -0.307 0.000 0.981 365 Q CA 1.453 56.819 55.803 -0.730 0.000 0.876 365 Q CB -0.490 27.764 28.738 -0.808 0.000 0.921 365 Q HN 0.449 nan 8.270 nan 0.000 0.446 366 Q N -1.700 117.954 119.800 -0.243 0.000 2.304 366 Q HA -0.030 4.283 4.340 -0.044 0.000 0.204 366 Q C 1.204 177.210 176.000 0.010 0.000 0.936 366 Q CA 0.821 56.582 55.803 -0.069 0.000 0.878 366 Q CB 0.159 28.896 28.738 -0.001 0.000 0.983 366 Q HN 0.651 nan 8.270 nan 0.000 0.516 367 Y N -1.452 118.856 120.300 0.014 0.000 2.490 367 Y HA 0.342 4.866 4.550 -0.043 0.000 0.281 367 Y C -0.016 175.871 175.900 -0.022 0.000 1.174 367 Y CA -0.333 57.745 58.100 -0.035 0.000 1.295 367 Y CB 0.273 38.688 38.460 -0.074 0.000 1.062 367 Y HN -0.103 nan 8.280 nan 0.000 0.522 368 L N 4.081 125.285 121.223 -0.031 0.000 2.313 368 L HA 0.402 4.716 4.340 -0.044 0.000 0.273 368 L C -0.140 176.876 176.870 0.242 0.000 1.028 368 L CA -1.301 53.598 54.840 0.098 0.000 0.871 368 L CB 0.847 42.837 42.059 -0.115 0.000 1.242 368 L HN 0.347 nan 8.230 nan 0.000 0.434 369 R N 4.799 125.471 120.500 0.287 0.000 2.349 369 R HA 0.697 5.010 4.340 -0.044 0.000 0.299 369 R C -2.529 174.000 176.300 0.382 0.000 1.027 369 R CA -1.470 54.814 56.100 0.307 0.000 0.958 369 R CB 0.721 31.129 30.300 0.179 0.000 1.047 369 R HN 0.232 nan 8.270 nan 0.000 0.468 382 Y N 0.729 121.045 120.300 0.027 0.000 2.512 382 Y HA 0.655 5.178 4.550 -0.046 0.000 0.348 382 Y C 0.148 176.126 175.900 0.130 0.000 0.990 382 Y CA -0.819 57.340 58.100 0.098 0.000 1.033 382 Y CB 1.416 39.958 38.460 0.137 0.000 1.259 382 Y HN 0.437 nan 8.280 nan 0.000 0.461 383 K N 1.907 122.492 120.400 0.308 0.000 2.182 383 K HA 0.320 4.614 4.320 -0.044 0.000 0.262 383 K C -1.237 175.511 176.600 0.247 0.000 0.957 383 K CA -0.913 55.526 56.287 0.253 0.000 0.842 383 K CB 1.374 33.961 32.500 0.145 0.000 1.099 383 K HN 0.536 nan 8.250 nan 0.000 0.438 384 F N 2.465 122.360 119.950 -0.092 0.000 2.538 384 F HA 0.038 4.539 4.527 -0.043 0.000 0.382 384 F C 0.610 176.385 175.800 -0.041 0.000 1.069 384 F CA -0.177 57.682 58.000 -0.234 0.000 1.138 384 F CB 0.321 38.821 39.000 -0.833 0.000 1.068 384 F HN 0.623 nan 8.300 nan 0.000 0.556 385 A N 7.733 130.406 122.820 -0.246 0.000 2.532 385 A HA 0.385 4.679 4.320 -0.044 0.000 0.273 385 A C 0.160 177.564 177.584 -0.299 0.000 1.342 385 A CA -0.239 51.697 52.037 -0.168 0.000 0.929 385 A CB -0.980 18.013 19.000 -0.012 0.000 1.051 385 A HN 0.611 nan 8.150 nan 0.000 0.521 386 I N 1.235 121.401 120.570 -0.674 0.000 2.406 386 I HA 0.408 4.552 4.170 -0.044 0.000 0.290 386 I C 0.035 176.102 176.117 -0.084 0.000 0.999 386 I CA -0.396 60.650 61.300 -0.424 0.000 1.124 386 I CB 2.174 39.839 38.000 -0.558 0.000 1.289 386 I HN 0.272 nan 8.210 nan 0.000 0.441 387 S N 4.474 120.134 115.700 -0.066 0.000 2.595 387 S HA 0.446 4.890 4.470 -0.044 0.000 0.281 387 S C -0.920 173.317 174.600 -0.605 0.000 1.117 387 S CA -0.918 57.103 58.200 -0.298 0.000 0.873 387 S CB 2.041 65.128 63.200 -0.189 0.000 1.108 387 S HN 0.649 nan 8.310 nan 0.000 0.477 388 Q N 0.689 119.868 119.800 -1.035 0.000 2.327 388 Q HA 0.485 4.799 4.340 -0.044 0.000 0.254 388 Q C -0.677 175.132 176.000 -0.318 0.000 0.952 388 Q CA -0.134 55.212 55.803 -0.761 0.000 0.884 388 Q CB 0.989 29.294 28.738 -0.723 0.000 1.224 388 Q HN 0.760 nan 8.270 nan 0.000 0.422 389 S N 1.418 117.008 115.700 -0.185 0.000 2.526 389 S HA 0.406 4.850 4.470 -0.044 0.000 0.293 389 S C -0.343 174.189 174.600 -0.114 0.000 1.092 389 S CA -0.598 57.523 58.200 -0.132 0.000 0.980 389 S CB 1.769 64.901 63.200 -0.114 0.000 1.048 389 S HN 0.622 nan 8.310 nan 0.000 0.483 390 S N 1.644 117.273 115.700 -0.119 0.000 2.559 390 S HA 0.121 4.564 4.470 -0.044 0.000 0.226 390 S C 0.880 175.372 174.600 -0.180 0.000 1.000 390 S CA 0.267 58.390 58.200 -0.129 0.000 0.948 390 S CB 0.483 63.633 63.200 -0.084 0.000 0.870 390 S HN 0.899 nan 8.310 nan 0.000 0.497 391 T N -0.857 113.590 114.554 -0.179 0.000 3.252 391 T HA 0.593 4.916 4.350 -0.044 0.000 0.286 391 T C 0.761 175.326 174.700 -0.225 0.000 1.013 391 T CA 0.094 62.077 62.100 -0.196 0.000 0.914 391 T CB 0.368 69.139 68.868 -0.162 0.000 1.131 391 T HN 0.477 nan 8.240 nan 0.000 0.529 392 G N 1.196 109.855 108.800 -0.235 0.000 2.660 392 G HA2 -0.067 3.867 3.960 -0.044 0.000 0.247 392 G HA3 -0.067 3.867 3.960 -0.044 0.000 0.247 392 G C -0.449 174.382 174.900 -0.114 0.000 1.328 392 G CA -0.624 44.364 45.100 -0.187 0.000 0.884 392 G HN 0.501 nan 8.290 nan 0.000 0.531 393 T N 0.294 114.810 114.554 -0.064 0.000 2.851 393 T HA 0.491 4.815 4.350 -0.044 0.000 0.298 393 T C 0.364 175.027 174.700 -0.062 0.000 0.977 393 T CA 0.120 62.198 62.100 -0.036 0.000 1.126 393 T CB 1.307 70.177 68.868 0.004 0.000 0.916 393 T HN 1.099 nan 8.240 nan 0.000 0.529 394 V N 5.252 125.134 119.914 -0.054 0.000 2.350 394 V HA 0.323 4.417 4.120 -0.044 0.000 0.285 394 V C 0.081 176.167 176.094 -0.012 0.000 1.014 394 V CA -0.679 61.593 62.300 -0.046 0.000 0.831 394 V CB 1.328 33.114 31.823 -0.060 0.000 1.000 394 V HN 0.906 nan 8.190 nan 0.000 0.433 395 M N 4.671 124.279 119.600 0.013 0.000 2.725 395 M HA 0.366 4.819 4.480 -0.044 0.000 0.322 395 M C 0.957 177.300 176.300 0.071 0.000 1.393 395 M CA 0.133 55.455 55.300 0.037 0.000 1.452 395 M CB 0.443 33.069 32.600 0.043 0.000 1.242 395 M HN 0.828 nan 8.290 nan 0.000 0.487 396 G N 0.719 109.554 108.800 0.058 0.000 2.510 396 G HA2 0.499 4.432 3.960 -0.044 0.000 0.280 396 G HA3 0.499 4.432 3.960 -0.044 0.000 0.280 396 G C 0.893 175.853 174.900 0.100 0.000 1.386 396 G CA 0.026 45.169 45.100 0.071 0.000 1.047 396 G HN 0.684 nan 8.290 nan 0.000 0.527 397 A N -0.995 121.892 122.820 0.111 0.000 1.903 397 A HA -0.110 4.184 4.320 -0.044 0.000 0.219 397 A C 2.621 180.294 177.584 0.148 0.000 1.191 397 A CA 3.390 55.515 52.037 0.147 0.000 0.638 397 A CB -1.172 17.975 19.000 0.244 0.000 0.823 397 A HN 1.410 nan 8.150 nan 0.000 0.451 398 V N -1.583 118.409 119.914 0.130 0.000 2.720 398 V HA -0.168 3.926 4.120 -0.044 0.000 0.256 398 V C 2.125 178.306 176.094 0.145 0.000 1.082 398 V CA 2.084 64.459 62.300 0.125 0.000 1.101 398 V CB -0.766 31.118 31.823 0.101 0.000 0.693 398 V HN 0.592 nan 8.190 nan 0.000 0.479 399 I N -1.379 119.286 120.570 0.159 0.000 3.265 399 I HA 0.090 4.234 4.170 -0.044 0.000 0.282 399 I C 2.214 178.544 176.117 0.355 0.000 1.207 399 I CA 0.957 62.390 61.300 0.223 0.000 1.449 399 I CB 0.106 38.185 38.000 0.131 0.000 1.121 399 I HN 0.140 nan 8.210 nan 0.000 0.442 400 M N 0.458 120.220 119.600 0.270 0.000 2.254 400 M HA 0.000 4.454 4.480 -0.044 0.000 0.265 400 M C 0.400 176.846 176.300 0.242 0.000 1.066 400 M CA 0.855 56.331 55.300 0.294 0.000 1.123 400 M CB -0.319 32.378 32.600 0.162 0.000 1.388 400 M HN 0.124 nan 8.290 nan 0.000 0.425 401 E N 0.562 120.849 120.200 0.145 0.000 2.417 401 E HA 0.124 4.448 4.350 -0.044 0.000 0.261 401 E C 0.937 177.524 176.600 -0.021 0.000 1.000 401 E CA 0.506 56.945 56.400 0.066 0.000 0.919 401 E CB 0.227 29.976 29.700 0.082 0.000 0.955 401 E HN 0.516 nan 8.360 nan 0.000 0.455 402 G N 3.052 111.817 108.800 -0.058 0.000 2.199 402 G HA2 -0.294 3.640 3.960 -0.044 0.000 0.254 402 G HA3 -0.294 3.640 3.960 -0.044 0.000 0.254 402 G C -0.113 174.537 174.900 -0.417 0.000 0.982 402 G CA -0.284 44.697 45.100 -0.198 0.000 0.632 402 G HN 0.456 nan 8.290 nan 0.000 0.529 403 F N -0.650 119.362 119.950 0.102 0.000 2.522 403 F HA 0.663 5.164 4.527 -0.042 0.000 0.324 403 F C 0.073 175.953 175.800 0.134 0.000 1.077 403 F CA -1.550 56.525 58.000 0.125 0.000 0.944 403 F CB 1.369 40.501 39.000 0.220 0.000 1.175 403 F HN 0.016 nan 8.300 nan 0.000 0.468 404 Y N 2.850 123.241 120.300 0.152 0.000 2.383 404 Y HA 0.565 5.087 4.550 -0.047 0.000 0.344 404 Y C -0.854 174.937 175.900 -0.182 0.000 0.986 404 Y CA -1.254 56.838 58.100 -0.013 0.000 1.175 404 Y CB 0.669 39.113 38.460 -0.026 0.000 1.152 404 Y HN 0.268 nan 8.280 nan 0.000 0.511 405 V N 7.541 127.149 119.914 -0.510 0.000 2.357 405 V HA 0.342 4.436 4.120 -0.044 0.000 0.284 405 V C -0.529 175.046 176.094 -0.865 0.000 1.018 405 V CA -0.996 60.827 62.300 -0.796 0.000 0.841 405 V CB 1.164 32.620 31.823 -0.610 0.000 0.991 405 V HN 0.531 nan 8.190 nan 0.000 0.437 406 V N 5.645 124.963 119.914 -0.993 0.000 2.370 406 V HA 0.410 4.504 4.120 -0.044 0.000 0.279 406 V C -0.383 175.227 176.094 -0.807 0.000 1.029 406 V CA -0.263 61.586 62.300 -0.751 0.000 0.870 406 V CB 1.159 32.641 31.823 -0.569 0.000 0.984 406 V HN 0.715 nan 8.190 nan 0.000 0.451 407 F N 2.716 122.152 119.950 -0.856 0.000 2.395 407 F HA 0.288 4.788 4.527 -0.045 0.000 0.347 407 F C 0.847 176.293 175.800 -0.592 0.000 1.157 407 F CA -0.813 56.618 58.000 -0.949 0.000 1.272 407 F CB 0.315 38.204 39.000 -1.851 0.000 1.607 407 F HN 0.441 nan 8.300 nan 0.000 0.571 408 D N 2.155 122.439 120.400 -0.194 0.000 2.545 408 D HA 0.050 4.664 4.640 -0.044 0.000 0.227 408 D C 1.433 177.761 176.300 0.046 0.000 1.150 408 D CA 0.208 54.175 54.000 -0.054 0.000 1.046 408 D CB 0.274 41.052 40.800 -0.037 0.000 1.098 408 D HN 0.425 nan 8.370 nan 0.000 0.502 409 R N 1.621 122.190 120.500 0.114 0.000 2.115 409 R HA -0.071 4.243 4.340 -0.044 0.000 0.230 409 R C 2.188 178.605 176.300 0.195 0.000 1.111 409 R CA 1.262 57.518 56.100 0.260 0.000 0.976 409 R CB -0.034 30.471 30.300 0.341 0.000 0.870 409 R HN 0.355 nan 8.270 nan 0.000 0.445 410 A N 1.350 124.255 122.820 0.141 0.000 1.917 410 A HA -0.179 4.115 4.320 -0.044 0.000 0.219 410 A C 1.767 179.382 177.584 0.052 0.000 1.182 410 A CA 1.422 53.517 52.037 0.097 0.000 0.633 410 A CB -0.245 18.802 19.000 0.079 0.000 0.819 410 A HN 0.229 nan 8.150 nan 0.000 0.448 411 R N -1.196 119.315 120.500 0.018 0.000 2.466 411 R HA 0.195 4.509 4.340 -0.044 0.000 0.279 411 R C -0.498 175.802 176.300 0.000 0.000 0.976 411 R CA -0.129 55.957 56.100 -0.023 0.000 1.081 411 R CB 0.160 30.395 30.300 -0.107 0.000 1.215 411 R HN 0.383 nan 8.270 nan 0.000 0.546 412 K N 1.741 122.176 120.400 0.059 0.000 3.419 412 K HA -0.234 4.059 4.320 -0.044 0.000 0.272 412 K C -0.792 175.861 176.600 0.088 0.000 0.973 412 K CA 0.999 57.340 56.287 0.091 0.000 0.749 412 K CB -1.080 31.453 32.500 0.055 0.000 1.403 412 K HN 0.502 nan 8.250 nan 0.000 0.456 413 R N -0.926 119.626 120.500 0.086 0.000 2.692 413 R HA 0.644 4.958 4.340 -0.044 0.000 0.269 413 R C -1.115 175.222 176.300 0.061 0.000 1.030 413 R CA -1.137 55.021 56.100 0.098 0.000 0.882 413 R CB 1.206 31.541 30.300 0.058 0.000 1.250 413 R HN 0.061 nan 8.270 nan 0.000 0.465 414 I N 1.278 121.874 120.570 0.043 0.000 2.447 414 I HA 0.432 4.576 4.170 -0.044 0.000 0.287 414 I C 0.117 176.057 176.117 -0.294 0.000 1.023 414 I CA -0.794 60.334 61.300 -0.287 0.000 1.083 414 I CB 2.268 39.983 38.000 -0.476 0.000 1.245 414 I HN 0.871 nan 8.210 nan 0.000 0.434 415 G N 5.215 113.630 108.800 -0.642 0.000 2.425 415 G HA2 0.683 4.617 3.960 -0.044 0.000 0.302 415 G HA3 0.683 4.617 3.960 -0.044 0.000 0.302 415 G C -1.270 173.039 174.900 -0.984 0.000 1.159 415 G CA -0.160 44.272 45.100 -1.113 0.000 0.865 415 G HN 0.344 nan 8.290 nan 0.000 0.515 416 F N 0.313 119.912 119.950 -0.585 0.000 2.547 416 F HA 0.681 5.181 4.527 -0.045 0.000 0.316 416 F C 0.309 175.950 175.800 -0.265 0.000 1.121 416 F CA -0.465 57.328 58.000 -0.345 0.000 0.911 416 F CB 2.733 41.616 39.000 -0.196 0.000 1.179 416 F HN 0.726 nan 8.300 nan 0.000 0.443 417 A N 2.045 124.896 122.820 0.050 0.000 2.549 417 A HA 0.729 5.022 4.320 -0.044 0.000 0.297 417 A C -1.324 176.441 177.584 0.301 0.000 1.061 417 A CA -0.830 51.274 52.037 0.111 0.000 0.690 417 A CB 1.140 20.047 19.000 -0.154 0.000 1.287 417 A HN 0.456 nan 8.150 nan 0.000 0.402 418 V N 1.681 121.744 119.914 0.247 0.000 2.644 418 V HA 0.210 4.303 4.120 -0.044 0.000 0.305 418 V C 1.186 177.290 176.094 0.017 0.000 1.053 418 V CA 0.712 63.041 62.300 0.049 0.000 1.186 418 V CB 1.148 32.882 31.823 -0.149 0.000 0.895 418 V HN 0.946 nan 8.190 nan 0.000 0.490 419 S N 3.644 119.292 115.700 -0.087 0.000 2.610 419 S HA 0.524 4.968 4.470 -0.044 0.000 0.273 419 S C 1.255 175.848 174.600 -0.011 0.000 1.274 419 S CA -0.144 58.064 58.200 0.012 0.000 1.023 419 S CB 1.573 64.803 63.200 0.051 0.000 0.962 419 S HN 0.979 nan 8.310 nan 0.000 0.523 420 A N 2.097 124.922 122.820 0.009 0.000 2.070 420 A HA -0.078 4.215 4.320 -0.044 0.000 0.220 420 A C 2.008 179.646 177.584 0.090 0.000 1.159 420 A CA 1.654 53.707 52.037 0.026 0.000 0.656 420 A CB -1.235 17.748 19.000 -0.028 0.000 0.800 420 A HN 1.221 nan 8.150 nan 0.000 0.453 421 c N -1.443 117.210 118.600 0.088 0.000 3.038 421 c HA 0.413 4.957 4.570 -0.044 0.000 0.279 421 c C 1.058 175.202 174.090 0.090 0.000 1.276 421 c CA -0.210 56.162 56.329 0.072 0.000 1.697 421 c CB -2.236 40.290 42.510 0.027 0.000 2.032 421 c HN 0.728 nan 8.230 nan 0.000 0.636 422 H N 0.642 119.679 119.070 -0.055 0.000 3.064 422 H HA 0.405 4.933 4.556 -0.046 0.000 0.329 422 H C -0.536 174.811 175.328 0.032 0.000 1.020 422 H CA -0.245 55.750 56.048 -0.089 0.000 1.402 422 H CB 0.393 30.024 29.762 -0.218 0.000 1.379 422 H HN 0.172 nan 8.280 nan 0.000 0.594 423 V N 5.281 125.119 119.914 -0.127 0.000 2.432 423 V HA 0.290 4.383 4.120 -0.044 0.000 0.275 423 V C -0.047 175.928 176.094 -0.198 0.000 1.043 423 V CA -0.162 62.029 62.300 -0.182 0.000 0.925 423 V CB 0.003 31.723 31.823 -0.171 0.000 0.985 423 V HN 1.109 nan 8.190 nan 0.000 0.466 424 H N 1.171 119.993 119.070 -0.412 0.000 3.017 424 H HA 0.743 5.271 4.556 -0.046 0.000 0.346 424 H C -1.299 173.874 175.328 -0.259 0.000 1.286 424 H CA -1.222 54.618 56.048 -0.345 0.000 1.120 424 H CB 1.389 30.952 29.762 -0.331 0.000 1.860 424 H HN 0.562 nan 8.280 nan 0.000 0.542 425 D N -0.246 120.045 120.400 -0.181 0.000 2.478 425 D HA 0.106 4.720 4.640 -0.044 0.000 0.263 425 D C 0.377 176.684 176.300 0.012 0.000 1.153 425 D CA -0.871 53.057 54.000 -0.120 0.000 1.038 425 D CB 0.713 41.489 40.800 -0.040 0.000 1.120 425 D HN 0.633 nan 8.370 nan 0.000 0.564 426 E N -0.868 119.386 120.200 0.090 0.000 2.365 426 E HA 0.086 4.410 4.350 -0.044 0.000 0.188 426 E C -0.203 176.511 176.600 0.189 0.000 1.102 426 E CA 0.013 56.489 56.400 0.127 0.000 0.927 426 E CB -0.209 29.558 29.700 0.112 0.000 1.073 426 E HN 0.434 nan 8.360 nan 0.000 0.467 427 F N -0.704 119.268 119.950 0.035 0.000 2.754 427 F HA 0.222 4.722 4.527 -0.045 0.000 0.316 427 F C 0.510 176.343 175.800 0.056 0.000 0.959 427 F CA 0.087 58.113 58.000 0.045 0.000 1.148 427 F CB 0.753 39.778 39.000 0.042 0.000 0.951 427 F HN -0.215 nan 8.300 nan 0.000 0.625 428 R N -0.872 119.763 120.500 0.225 0.000 2.837 428 R HA 0.677 4.990 4.340 -0.044 0.000 0.271 428 R C -0.956 175.425 176.300 0.136 0.000 0.993 428 R CA -0.706 55.486 56.100 0.153 0.000 0.931 428 R CB 1.811 32.198 30.300 0.144 0.000 1.206 428 R HN -0.025 nan 8.270 nan 0.000 0.474 429 T N -1.971 112.639 114.554 0.094 0.000 2.909 429 T HA 0.703 5.027 4.350 -0.044 0.000 0.299 429 T C -0.126 174.605 174.700 0.053 0.000 1.073 429 T CA -1.024 61.115 62.100 0.065 0.000 0.999 429 T CB 1.785 70.661 68.868 0.013 0.000 1.098 429 T HN 0.704 nan 8.240 nan 0.000 0.477 430 A N 1.491 124.348 122.820 0.061 0.000 2.561 430 A HA 0.572 4.866 4.320 -0.044 0.000 0.234 430 A C 0.654 178.215 177.584 -0.039 0.000 1.055 430 A CA 0.116 52.126 52.037 -0.045 0.000 0.756 430 A CB -0.778 18.042 19.000 -0.301 0.000 0.986 430 A HN 1.817 nan 8.150 nan 0.000 0.505 431 A N 1.628 124.523 122.820 0.125 0.000 2.486 431 A HA 0.645 4.939 4.320 -0.044 0.000 0.300 431 A C -1.010 176.714 177.584 0.233 0.000 1.048 431 A CA -0.437 51.676 52.037 0.128 0.000 0.696 431 A CB 1.698 20.736 19.000 0.064 0.000 1.278 431 A HN 1.363 nan 8.150 nan 0.000 0.405 432 V N 2.400 122.415 119.914 0.169 0.000 2.380 432 V HA 0.463 4.556 4.120 -0.044 0.000 0.286 432 V C -0.503 175.606 176.094 0.026 0.000 1.015 432 V CA -0.261 62.104 62.300 0.108 0.000 0.834 432 V CB 0.914 32.855 31.823 0.197 0.000 1.009 432 V HN 0.948 nan 8.190 nan 0.000 0.428 433 E N 2.633 122.778 120.200 -0.092 0.000 2.293 433 E HA 0.864 5.188 4.350 -0.044 0.000 0.270 433 E C -0.003 176.397 176.600 -0.333 0.000 0.879 433 E CA -0.727 55.600 56.400 -0.121 0.000 0.756 433 E CB 2.928 32.667 29.700 0.065 0.000 1.208 433 E HN 0.842 nan 8.360 nan 0.000 0.428 434 G N 1.777 110.209 108.800 -0.613 0.000 2.356 434 G HA2 0.374 4.307 3.960 -0.044 0.000 0.294 434 G HA3 0.374 4.307 3.960 -0.044 0.000 0.294 434 G C -3.012 171.520 174.900 -0.614 0.000 1.423 434 G CA -0.824 43.693 45.100 -0.972 0.000 0.806 434 G HN 0.352 nan 8.290 nan 0.000 0.527 435 P HA 0.728 nan 4.420 nan 0.000 0.278 435 P C -1.406 175.593 177.300 -0.501 0.000 1.258 435 P CA -0.450 62.435 63.100 -0.359 0.000 0.811 435 P CB 1.086 32.817 31.700 0.052 0.000 1.063 436 F N -0.666 119.268 119.950 -0.027 0.000 2.551 436 F HA 0.389 4.889 4.527 -0.044 0.000 0.316 436 F C 0.131 175.962 175.800 0.051 0.000 1.089 436 F CA -1.035 56.989 58.000 0.041 0.000 0.915 436 F CB 2.171 41.249 39.000 0.130 0.000 1.186 436 F HN 0.027 nan 8.300 nan 0.000 0.456 437 V N 3.199 123.228 119.914 0.191 0.000 2.398 437 V HA 0.798 4.892 4.120 -0.044 0.000 0.286 437 V C -0.354 175.799 176.094 0.098 0.000 1.026 437 V CA 0.106 62.481 62.300 0.125 0.000 0.868 437 V CB 1.194 33.067 31.823 0.083 0.000 0.982 437 V HN 0.937 nan 8.190 nan 0.000 0.443 443 D N 0.144 120.561 120.400 0.027 0.000 4.520 443 D HA -0.402 4.211 4.640 -0.044 0.000 0.212 443 D C 1.088 177.417 176.300 0.048 0.000 0.773 443 D CA 3.336 57.353 54.000 0.028 0.000 1.822 443 D CB -1.474 39.334 40.800 0.013 0.000 1.073 443 D HN 0.680 nan 8.370 nan 0.000 0.411 444 c N -1.794 116.838 118.600 0.053 0.000 5.883 444 c HA -0.198 4.346 4.570 -0.044 0.000 0.328 444 c C 1.468 175.631 174.090 0.122 0.000 2.430 444 c CA 1.581 57.960 56.329 0.084 0.000 2.194 444 c CB -2.219 40.345 42.510 0.091 0.000 3.232 444 c HN 0.882 nan 8.230 nan 0.000 0.263 445 G N -0.280 108.586 108.800 0.109 0.000 2.365 445 G HA2 0.420 4.354 3.960 -0.044 0.000 0.249 445 G HA3 0.420 4.354 3.960 -0.044 0.000 0.249 445 G C -0.640 174.353 174.900 0.155 0.000 1.288 445 G CA 0.413 45.595 45.100 0.136 0.000 0.887 445 G HN 0.590 nan 8.290 nan 0.000 0.524 446 Y N 0.000 120.357 120.300 0.094 0.000 2.660 446 Y HA 0.000 4.524 4.550 -0.043 0.000 0.201 446 Y CA 0.000 58.164 58.100 0.106 0.000 1.940 446 Y CB 0.000 38.559 38.460 0.164 0.000 1.050 446 Y HN 0.000 nan 8.280 nan 0.000 0.758