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 3lpi_1_A DATA FIRST_RESID 58 DATA SEQUENCE GSFVEMVDNL RGKSGQGYYV EMTVGSPPQT LNILVDTGSS NFAVGAAPHP DATA SEQUENCE FLHRYYQRQL SSTYRDLRKG VYVPYTQGKW EGELGTDLVS IPHGPNVTVR DATA SEQUENCE ANIAAITESD KFFINGSNWE GILGLAYAEI ARPDDSLEPF FDSLVKQTHV DATA SEQUENCE PNLFSLQLcG AGFPLNQSEV LASVGGSMII GGIDHSLYTG SLWYTPIRRE DATA SEQUENCE WYYEVIIVRV EINGQDLKMD cKEYNYDKSI VDSGTTNLRL PKKVFEAAVK DATA SEQUENCE SIKAASSTEK FPDGFWLGEQ LVcWQAGTTP WNIFPVISLY LMGEVTNQSF DATA SEQUENCE RITILPQQYL RPVEDVATSQ DDcYKFAISQ SSTGTVMGAV IMEGFYVVFD DATA SEQUENCE RARKRIGFAV SAcHVHDEFR TAAVEGPFVT LDMEDcGYNI 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 58 G HA2 0.000 nan 3.960 nan 0.000 0.244 58 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 58 G C 0.000 174.923 174.900 0.038 0.000 0.946 58 G CA 0.000 45.145 45.100 0.075 0.000 0.502 59 S N 0.813 116.527 115.700 0.022 0.000 2.554 59 S HA 0.294 4.768 4.470 0.007 0.000 0.226 59 S C -0.094 174.155 174.600 -0.585 0.000 0.980 59 S CA -0.085 57.959 58.200 -0.260 0.000 0.939 59 S CB -0.067 62.917 63.200 -0.359 0.000 0.832 59 S HN 0.471 nan 8.310 nan 0.000 0.486 60 F N 0.234 120.201 119.950 0.029 0.000 2.623 60 F HA 0.336 4.867 4.527 0.006 0.000 0.361 60 F C 1.105 176.926 175.800 0.034 0.000 1.469 60 F CA -0.534 57.489 58.000 0.038 0.000 1.126 60 F CB -0.021 39.010 39.000 0.051 0.000 1.221 60 F HN -0.140 nan 8.300 nan 0.000 0.536 61 V N -0.093 119.886 119.914 0.108 0.000 2.453 61 V HA -0.318 3.805 4.120 0.007 0.000 0.252 61 V C 2.368 178.520 176.094 0.097 0.000 1.068 61 V CA 2.387 64.735 62.300 0.081 0.000 1.070 61 V CB -0.322 31.523 31.823 0.037 0.000 0.664 61 V HN 0.602 nan 8.190 nan 0.000 0.461 62 E N -0.475 119.796 120.200 0.118 0.000 2.265 62 E HA -0.173 4.180 4.350 0.007 0.000 0.196 62 E C 2.022 178.720 176.600 0.162 0.000 0.996 62 E CA 1.178 57.659 56.400 0.135 0.000 0.832 62 E CB -0.027 29.749 29.700 0.127 0.000 0.756 62 E HN 0.605 nan 8.360 nan 0.000 0.491 63 M N -0.189 119.512 119.600 0.168 0.000 2.367 63 M HA 0.136 4.619 4.480 0.007 0.000 0.256 63 M C -0.024 176.332 176.300 0.093 0.000 1.091 63 M CA -0.219 55.168 55.300 0.144 0.000 1.049 63 M CB 1.443 34.132 32.600 0.148 0.000 1.406 63 M HN -0.170 nan 8.290 nan 0.000 0.498 64 V N 2.830 122.796 119.914 0.086 0.000 2.673 64 V HA -0.071 4.052 4.120 0.007 0.000 0.303 64 V C 0.152 176.246 176.094 0.000 0.000 1.046 64 V CA 0.707 63.031 62.300 0.040 0.000 1.126 64 V CB 0.365 32.210 31.823 0.036 0.000 0.934 64 V HN 0.549 nan 8.190 nan 0.000 0.487 65 D N 2.894 123.281 120.400 -0.021 0.000 2.981 65 D HA -0.167 4.477 4.640 0.007 0.000 0.223 65 D C 0.837 177.092 176.300 -0.076 0.000 1.151 65 D CA 1.227 55.198 54.000 -0.048 0.000 0.827 65 D CB -1.126 39.644 40.800 -0.050 0.000 1.101 65 D HN 0.911 nan 8.370 nan 0.000 0.426 66 N N 0.044 118.712 118.700 -0.053 0.000 2.336 66 N HA 0.002 4.746 4.740 0.007 0.000 0.189 66 N C 0.408 175.883 175.510 -0.058 0.000 1.113 66 N CA 0.129 53.141 53.050 -0.064 0.000 0.858 66 N CB 0.192 38.703 38.487 0.040 0.000 0.970 66 N HN 0.343 nan 8.380 nan 0.000 0.471 67 L N 0.053 121.232 121.223 -0.074 0.000 2.334 67 L HA 0.555 4.899 4.340 0.007 0.000 0.272 67 L C 0.394 177.167 176.870 -0.162 0.000 1.020 67 L CA -0.839 53.935 54.840 -0.109 0.000 0.812 67 L CB 1.554 43.574 42.059 -0.064 0.000 1.264 67 L HN -0.050 nan 8.230 nan 0.000 0.439 68 R N 0.064 120.338 120.500 -0.377 0.000 2.799 68 R HA 0.791 5.135 4.340 0.007 0.000 0.270 68 R C -0.523 175.465 176.300 -0.521 0.000 1.010 68 R CA -0.373 55.464 56.100 -0.438 0.000 0.916 68 R CB 2.363 32.336 30.300 -0.545 0.000 1.228 68 R HN 0.866 nan 8.270 nan 0.000 0.469 69 G N 0.994 109.635 108.800 -0.264 0.000 2.352 69 G HA2 -0.037 3.927 3.960 0.007 0.000 0.324 69 G HA3 -0.037 3.927 3.960 0.007 0.000 0.324 69 G C -1.735 172.838 174.900 -0.545 0.000 1.249 69 G CA -0.440 44.498 45.100 -0.271 0.000 1.053 69 G HN 0.672 nan 8.290 nan 0.000 0.492 70 K N -2.170 117.741 120.400 -0.816 0.000 2.578 70 K HA 0.704 5.028 4.320 0.007 0.000 0.287 70 K C 1.286 177.517 176.600 -0.614 0.000 1.010 70 K CA 0.063 55.923 56.287 -0.712 0.000 0.889 70 K CB 1.220 33.575 32.500 -0.242 0.000 1.514 70 K HN 1.313 nan 8.250 nan 0.000 0.424 71 S N 0.054 115.648 115.700 -0.177 0.000 2.374 71 S HA -0.172 4.302 4.470 0.007 0.000 0.227 71 S C 1.923 176.523 174.600 0.000 0.000 1.037 71 S CA 1.511 59.736 58.200 0.041 0.000 1.024 71 S CB -1.076 62.202 63.200 0.130 0.000 0.861 71 S HN 0.829 nan 8.310 nan 0.000 0.456 72 G N 0.475 109.263 108.800 -0.019 0.000 2.471 72 G HA2 -0.015 3.949 3.960 0.007 0.000 0.219 72 G HA3 -0.015 3.949 3.960 0.007 0.000 0.219 72 G C 1.388 176.292 174.900 0.007 0.000 1.125 72 G CA 0.559 45.659 45.100 0.001 0.000 0.775 72 G HN 0.667 nan 8.290 nan 0.000 0.548 73 Q N -0.844 118.953 119.800 -0.005 0.000 2.164 73 Q HA 0.377 4.721 4.340 0.007 0.000 0.226 73 Q C 0.693 176.826 176.000 0.223 0.000 0.813 73 Q CA 0.127 55.980 55.803 0.082 0.000 0.978 73 Q CB 1.744 30.505 28.738 0.038 0.000 1.149 73 Q HN 0.432 nan 8.270 nan 0.000 0.489 74 G N 0.927 109.751 108.800 0.040 0.000 2.692 74 G HA2 -0.240 3.724 3.960 0.007 0.000 0.686 74 G HA3 -0.240 3.724 3.960 0.007 0.000 0.686 74 G C -1.280 173.569 174.900 -0.084 0.000 1.243 74 G CA -0.928 44.181 45.100 0.016 0.000 0.782 74 G HN 0.146 nan 8.290 nan 0.000 0.625 75 Y N 0.367 120.673 120.300 0.010 0.000 2.342 75 Y HA 0.662 5.216 4.550 0.006 0.000 0.334 75 Y C 0.780 176.656 175.900 -0.039 0.000 1.067 75 Y CA -0.131 57.947 58.100 -0.035 0.000 1.128 75 Y CB 1.677 40.091 38.460 -0.076 0.000 1.200 75 Y HN 0.792 nan 8.280 nan 0.000 0.464 76 Y N 0.278 120.626 120.300 0.081 0.000 2.570 76 Y HA 0.835 5.389 4.550 0.007 0.000 0.345 76 Y C -1.630 174.296 175.900 0.042 0.000 1.014 76 Y CA -1.695 56.409 58.100 0.007 0.000 1.063 76 Y CB 1.015 39.506 38.460 0.051 0.000 1.272 76 Y HN 0.414 nan 8.280 nan 0.000 0.477 77 V N 1.513 121.538 119.914 0.186 0.000 2.864 77 V HA 0.413 4.537 4.120 0.007 0.000 0.314 77 V C -0.845 175.362 176.094 0.188 0.000 1.073 77 V CA -0.846 61.525 62.300 0.117 0.000 0.956 77 V CB 1.829 33.665 31.823 0.021 0.000 1.023 77 V HN 0.995 nan 8.190 nan 0.000 0.435 78 E N 5.138 125.451 120.200 0.187 0.000 2.313 78 E HA 0.549 4.903 4.350 0.007 0.000 0.276 78 E C -0.878 175.769 176.600 0.078 0.000 1.031 78 E CA -0.327 56.174 56.400 0.168 0.000 0.857 78 E CB 1.035 30.860 29.700 0.208 0.000 1.040 78 E HN 0.700 nan 8.360 nan 0.000 0.408 79 M N 1.783 121.411 119.600 0.046 0.000 2.664 79 M HA 0.351 4.835 4.480 0.007 0.000 0.279 79 M C -0.791 175.514 176.300 0.008 0.000 1.275 79 M CA -0.955 54.344 55.300 -0.001 0.000 0.829 79 M CB 2.520 35.093 32.600 -0.046 0.000 1.727 79 M HN 0.579 nan 8.290 nan 0.000 0.459 80 T N -0.469 114.086 114.554 0.000 0.000 2.893 80 T HA 0.836 5.190 4.350 0.007 0.000 0.291 80 T C -0.794 173.907 174.700 0.001 0.000 1.028 80 T CA -0.811 61.289 62.100 0.000 0.000 0.995 80 T CB 1.696 70.567 68.868 0.004 0.000 1.051 80 T HN 0.755 nan 8.240 nan 0.000 0.470 81 V N -1.217 118.677 119.914 -0.033 0.000 2.789 81 V HA 0.987 5.111 4.120 0.007 0.000 0.311 81 V C 0.385 176.481 176.094 0.003 0.000 1.073 81 V CA 0.162 62.419 62.300 -0.073 0.000 0.921 81 V CB 0.706 32.316 31.823 -0.355 0.000 1.009 81 V HN 2.119 nan 8.190 nan 0.000 0.426 82 G N 3.047 111.896 108.800 0.081 0.000 2.796 82 G HA2 0.147 4.111 3.960 0.007 0.000 0.571 82 G HA3 0.147 4.111 3.960 0.007 0.000 0.571 82 G C -0.395 174.570 174.900 0.108 0.000 1.370 82 G CA -0.289 44.907 45.100 0.160 0.000 0.856 82 G HN 1.911 nan 8.290 nan 0.000 0.538 83 S N 2.359 118.124 115.700 0.109 0.000 2.707 83 S HA 0.692 5.166 4.470 0.007 0.000 0.303 83 S C -2.210 172.428 174.600 0.064 0.000 1.132 83 S CA -0.589 57.655 58.200 0.074 0.000 1.046 83 S CB 2.748 65.989 63.200 0.068 0.000 1.004 83 S HN 0.813 nan 8.310 nan 0.000 0.483 84 P HA 0.247 nan 4.420 nan 0.000 0.272 84 P C -2.799 174.528 177.300 0.044 0.000 1.230 84 P CA -1.528 61.595 63.100 0.038 0.000 0.788 84 P CB -0.643 31.072 31.700 0.025 0.000 0.949 85 P HA 0.048 nan 4.420 nan 0.000 0.264 85 P C -0.590 176.725 177.300 0.025 0.000 1.193 85 P CA 0.565 63.684 63.100 0.032 0.000 0.763 85 P CB 0.434 32.146 31.700 0.020 0.000 0.810 86 Q N 1.572 121.388 119.800 0.027 0.000 2.347 86 Q HA 0.280 4.624 4.340 0.007 0.000 0.262 86 Q C -0.153 175.845 176.000 -0.005 0.000 0.980 86 Q CA -0.446 55.366 55.803 0.016 0.000 0.867 86 Q CB 1.236 30.006 28.738 0.054 0.000 1.242 86 Q HN 0.378 nan 8.270 nan 0.000 0.453 87 T N 3.851 118.401 114.554 -0.007 0.000 2.832 87 T HA 0.473 4.826 4.350 0.007 0.000 0.296 87 T C -0.195 174.496 174.700 -0.014 0.000 0.968 87 T CA -0.060 62.040 62.100 -0.001 0.000 1.107 87 T CB 0.263 69.140 68.868 0.014 0.000 0.916 87 T HN 0.343 nan 8.240 nan 0.000 0.517 88 L N 3.059 124.282 121.223 -0.001 0.000 2.465 88 L HA 0.489 4.833 4.340 0.007 0.000 0.257 88 L C -0.470 176.423 176.870 0.038 0.000 0.988 88 L CA -1.269 53.566 54.840 -0.008 0.000 0.827 88 L CB 2.136 44.184 42.059 -0.018 0.000 1.397 88 L HN 0.434 nan 8.230 nan 0.000 0.410 89 N N 2.489 121.205 118.700 0.027 0.000 2.438 89 N HA 0.524 5.268 4.740 0.007 0.000 0.282 89 N C -1.064 174.515 175.510 0.115 0.000 1.037 89 N CA -0.358 52.735 53.050 0.073 0.000 0.942 89 N CB 1.966 40.356 38.487 -0.163 0.000 1.136 89 N HN 0.305 nan 8.380 nan 0.000 0.481 90 I N 2.653 123.316 120.570 0.155 0.000 2.418 90 I HA 0.223 4.397 4.170 0.007 0.000 0.287 90 I C 0.131 176.240 176.117 -0.012 0.000 1.008 90 I CA -0.945 60.408 61.300 0.088 0.000 1.104 90 I CB 1.353 39.399 38.000 0.076 0.000 1.264 90 I HN 0.292 nan 8.210 nan 0.000 0.438 91 L N 7.796 128.843 121.223 -0.293 0.000 2.513 91 L HA 0.125 4.469 4.340 0.007 0.000 0.272 91 L C -0.163 176.530 176.870 -0.296 0.000 1.187 91 L CA 0.424 54.928 54.840 -0.560 0.000 0.895 91 L CB 0.617 41.859 42.059 -1.361 0.000 1.147 91 L HN 0.342 nan 8.230 nan 0.000 0.483 92 V N 5.321 125.120 119.914 -0.192 0.000 2.405 92 V HA 0.212 4.336 4.120 0.007 0.000 0.264 92 V C -0.249 175.749 176.094 -0.159 0.000 1.048 92 V CA -0.204 61.995 62.300 -0.169 0.000 0.966 92 V CB 0.785 32.531 31.823 -0.130 0.000 1.015 92 V HN 0.807 nan 8.190 nan 0.000 0.477 93 D N 3.261 123.570 120.400 -0.153 0.000 2.440 93 D HA 0.245 4.889 4.640 0.007 0.000 0.252 93 D C 1.010 177.281 176.300 -0.049 0.000 1.180 93 D CA -0.248 53.700 54.000 -0.086 0.000 0.894 93 D CB 1.769 42.534 40.800 -0.059 0.000 1.111 93 D HN 0.565 nan 8.370 nan 0.000 0.544 94 T N -0.082 114.450 114.554 -0.036 0.000 3.148 94 T HA 0.179 4.533 4.350 0.007 0.000 0.253 94 T C 1.497 176.327 174.700 0.216 0.000 1.134 94 T CA 0.235 62.366 62.100 0.052 0.000 1.051 94 T CB 0.250 69.049 68.868 -0.115 0.000 0.959 94 T HN 0.298 nan 8.240 nan 0.000 0.525 95 G N 0.881 109.775 108.800 0.157 0.000 3.088 95 G HA2 0.418 4.382 3.960 0.007 0.000 0.217 95 G HA3 0.418 4.382 3.960 0.007 0.000 0.217 95 G C 0.389 175.418 174.900 0.215 0.000 1.159 95 G CA 0.167 45.395 45.100 0.213 0.000 0.760 95 G HN 0.755 nan 8.290 nan 0.000 0.550 96 S N -1.876 113.916 115.700 0.153 0.000 2.705 96 S HA 0.646 5.120 4.470 0.007 0.000 0.280 96 S C -0.098 174.550 174.600 0.080 0.000 1.174 96 S CA -0.297 57.985 58.200 0.137 0.000 0.823 96 S CB 1.810 65.197 63.200 0.313 0.000 1.162 96 S HN -0.073 nan 8.310 nan 0.000 0.487 97 S N 0.195 115.940 115.700 0.074 0.000 2.937 97 S HA 0.394 4.868 4.470 0.007 0.000 0.252 97 S C -0.651 174.035 174.600 0.144 0.000 1.022 97 S CA -0.466 57.778 58.200 0.074 0.000 1.079 97 S CB -0.425 62.788 63.200 0.022 0.000 1.035 97 S HN 0.663 nan 8.310 nan 0.000 0.594 98 N N 1.310 120.137 118.700 0.212 0.000 2.399 98 N HA 0.471 5.215 4.740 0.007 0.000 0.295 98 N C -1.335 174.389 175.510 0.357 0.000 1.048 98 N CA -0.444 52.780 53.050 0.290 0.000 0.886 98 N CB 1.122 39.824 38.487 0.358 0.000 1.185 98 N HN 0.301 nan 8.380 nan 0.000 0.487 99 F N 2.137 122.170 119.950 0.138 0.000 2.391 99 F HA 0.691 5.222 4.527 0.007 0.000 0.359 99 F C -0.436 175.375 175.800 0.019 0.000 1.122 99 F CA -0.628 57.405 58.000 0.054 0.000 1.120 99 F CB 0.404 39.432 39.000 0.046 0.000 1.142 99 F HN 0.467 nan 8.300 nan 0.000 0.483 100 A N 5.802 128.482 122.820 -0.234 0.000 2.515 100 A HA 0.740 5.064 4.320 0.007 0.000 0.298 100 A C -1.517 175.790 177.584 -0.462 0.000 1.059 100 A CA -0.513 51.217 52.037 -0.511 0.000 0.698 100 A CB 1.710 20.226 19.000 -0.807 0.000 1.289 100 A HN 1.018 nan 8.150 nan 0.000 0.404 101 V N -0.685 118.973 119.914 -0.426 0.000 2.925 101 V HA 0.930 5.054 4.120 0.007 0.000 0.311 101 V C 0.377 176.454 176.094 -0.027 0.000 1.104 101 V CA -0.265 61.931 62.300 -0.173 0.000 0.954 101 V CB 1.287 32.964 31.823 -0.243 0.000 1.022 101 V HN 1.810 nan 8.190 nan 0.000 0.427 102 G N 1.435 110.314 108.800 0.132 0.000 2.305 102 G HA2 0.519 4.483 3.960 0.007 0.000 0.243 102 G HA3 0.519 4.483 3.960 0.007 0.000 0.243 102 G C 0.518 175.468 174.900 0.084 0.000 1.288 102 G CA 0.188 45.343 45.100 0.091 0.000 0.901 102 G HN 1.981 nan 8.290 nan 0.000 0.516 103 A N 1.334 124.157 122.820 0.005 0.000 2.624 103 A HA 0.786 5.110 4.320 0.007 0.000 0.287 103 A C 0.679 178.136 177.584 -0.211 0.000 1.087 103 A CA 0.762 52.813 52.037 0.024 0.000 0.964 103 A CB 0.125 19.115 19.000 -0.017 0.000 1.231 103 A HN 1.878 nan 8.150 nan 0.000 0.551 104 A N -0.108 122.384 122.820 -0.547 0.000 2.606 104 A HA 0.758 5.082 4.320 0.007 0.000 0.293 104 A C -3.327 173.637 177.584 -1.033 0.000 1.082 104 A CA -1.395 50.164 52.037 -0.796 0.000 0.685 104 A CB 0.504 19.310 19.000 -0.322 0.000 1.284 104 A HN 0.011 nan 8.150 nan 0.000 0.408 105 P HA 0.291 nan 4.420 nan 0.000 0.266 105 P C -0.851 176.334 177.300 -0.192 0.000 1.195 105 P CA 0.625 63.465 63.100 -0.434 0.000 0.768 105 P CB 0.227 31.814 31.700 -0.188 0.000 0.838 106 H N 2.987 121.927 119.070 -0.217 0.000 3.038 106 H HA 0.213 4.772 4.556 0.006 0.000 0.362 106 H C -2.223 173.014 175.328 -0.152 0.000 1.167 106 H CA -1.844 54.087 56.048 -0.195 0.000 1.197 106 H CB 1.913 31.525 29.762 -0.250 0.000 1.840 106 H HN 0.136 nan 8.280 nan 0.000 0.540 107 P HA -0.099 nan 4.420 nan 0.000 0.217 107 P C 0.945 178.390 177.300 0.241 0.000 1.151 107 P CA 1.507 64.501 63.100 -0.176 0.000 0.849 107 P CB -0.018 31.416 31.700 -0.444 0.000 0.787 108 F N -2.099 118.026 119.950 0.291 0.000 2.765 108 F HA 0.179 4.711 4.527 0.007 0.000 0.302 108 F C 0.824 176.592 175.800 -0.054 0.000 1.111 108 F CA -0.596 57.466 58.000 0.104 0.000 1.359 108 F CB 0.191 39.244 39.000 0.089 0.000 1.097 108 F HN -0.192 nan 8.300 nan 0.000 0.577 109 L N 1.188 122.473 121.223 0.104 0.000 2.322 109 L HA 0.250 4.594 4.340 0.007 0.000 0.281 109 L C 1.004 177.904 176.870 0.051 0.000 1.014 109 L CA -0.653 54.143 54.840 -0.073 0.000 0.815 109 L CB 1.228 43.131 42.059 -0.261 0.000 1.247 109 L HN 0.161 nan 8.230 nan 0.000 0.421 110 H N 2.838 121.894 119.070 -0.024 0.000 2.549 110 H HA 0.294 4.855 4.556 0.008 0.000 0.279 110 H C -0.152 175.165 175.328 -0.018 0.000 1.018 110 H CA -0.506 55.538 56.048 -0.006 0.000 1.175 110 H CB 0.579 30.327 29.762 -0.024 0.000 1.485 110 H HN 0.695 nan 8.280 nan 0.000 0.543 111 R N -0.337 119.995 120.500 -0.279 0.000 2.709 111 R HA 0.412 4.756 4.340 0.007 0.000 0.270 111 R C -2.116 174.107 176.300 -0.129 0.000 1.038 111 R CA -0.941 54.991 56.100 -0.280 0.000 0.872 111 R CB 1.241 31.324 30.300 -0.361 0.000 1.259 111 R HN 0.100 nan 8.270 nan 0.000 0.473 112 Y N -1.752 118.471 120.300 -0.129 0.000 2.713 112 Y HA 0.471 5.024 4.550 0.004 0.000 0.335 112 Y C -1.765 174.140 175.900 0.009 0.000 1.222 112 Y CA -1.670 56.379 58.100 -0.086 0.000 1.061 112 Y CB 0.486 38.883 38.460 -0.105 0.000 1.314 112 Y HN 0.595 nan 8.280 nan 0.000 0.453 113 Y N 2.918 123.270 120.300 0.086 0.000 2.496 113 Y HA 0.318 4.873 4.550 0.008 0.000 0.334 113 Y C -0.457 175.467 175.900 0.041 0.000 1.080 113 Y CA -0.579 57.520 58.100 -0.002 0.000 1.355 113 Y CB 0.763 39.196 38.460 -0.045 0.000 1.193 113 Y HN 0.675 nan 8.280 nan 0.000 0.523 114 Q N 7.337 127.081 119.800 -0.094 0.000 2.506 114 Q HA 0.264 4.608 4.340 0.007 0.000 0.242 114 Q C 0.947 176.668 176.000 -0.466 0.000 1.060 114 Q CA -0.440 55.219 55.803 -0.240 0.000 0.826 114 Q CB 0.939 29.590 28.738 -0.146 0.000 1.169 114 Q HN 0.812 nan 8.270 nan 0.000 0.521 115 R N 1.096 121.081 120.500 -0.858 0.000 2.117 115 R HA -0.217 4.127 4.340 0.007 0.000 0.243 115 R C 2.117 178.115 176.300 -0.502 0.000 1.143 115 R CA 1.604 57.110 56.100 -0.991 0.000 0.968 115 R CB 0.045 29.462 30.300 -1.472 0.000 0.863 115 R HN 0.575 nan 8.270 nan 0.000 0.444 116 Q N 1.071 120.677 119.800 -0.323 0.000 2.437 116 Q HA -0.125 4.219 4.340 0.007 0.000 0.210 116 Q C 1.385 177.338 176.000 -0.080 0.000 0.972 116 Q CA 1.394 57.109 55.803 -0.147 0.000 0.903 116 Q CB 0.017 28.693 28.738 -0.104 0.000 0.967 116 Q HN 0.450 nan 8.270 nan 0.000 0.486 117 L N 0.816 121.984 121.223 -0.092 0.000 2.607 117 L HA 0.257 4.601 4.340 0.007 0.000 0.228 117 L C 0.762 177.638 176.870 0.009 0.000 1.123 117 L CA -0.184 54.635 54.840 -0.036 0.000 0.890 117 L CB 0.486 42.520 42.059 -0.042 0.000 1.103 117 L HN 0.001 nan 8.230 nan 0.000 0.468 118 S N -0.498 115.217 115.700 0.026 0.000 2.438 118 S HA 0.181 4.655 4.470 0.007 0.000 0.316 118 S C 1.207 175.883 174.600 0.127 0.000 1.084 118 S CA -0.416 57.848 58.200 0.106 0.000 1.107 118 S CB 1.351 64.670 63.200 0.199 0.000 0.981 118 S HN 0.307 nan 8.310 nan 0.000 0.466 119 S N 3.073 118.833 115.700 0.100 0.000 2.453 119 S HA -0.093 4.381 4.470 0.007 0.000 0.231 119 S C 1.435 176.096 174.600 0.102 0.000 1.005 119 S CA 1.202 59.455 58.200 0.088 0.000 0.949 119 S CB -0.781 62.455 63.200 0.060 0.000 0.774 119 S HN 0.861 nan 8.310 nan 0.000 0.510 120 T N -2.133 112.495 114.554 0.125 0.000 3.086 120 T HA 0.221 4.575 4.350 0.007 0.000 0.250 120 T C 0.230 175.021 174.700 0.153 0.000 1.074 120 T CA -0.619 61.549 62.100 0.114 0.000 0.988 120 T CB -0.733 68.195 68.868 0.100 0.000 0.988 120 T HN 0.439 nan 8.240 nan 0.000 0.530 121 Y N 3.144 123.493 120.300 0.081 0.000 2.511 121 Y HA 0.403 4.957 4.550 0.006 0.000 0.332 121 Y C 0.078 176.017 175.900 0.064 0.000 1.177 121 Y CA -1.144 57.013 58.100 0.095 0.000 1.422 121 Y CB 0.405 38.905 38.460 0.066 0.000 1.271 121 Y HN 0.051 nan 8.280 nan 0.000 0.550 122 R N 4.794 124.880 120.500 -0.691 0.000 2.476 122 R HA 0.171 4.515 4.340 0.007 0.000 0.305 122 R C -1.501 174.286 176.300 -0.855 0.000 0.965 122 R CA -1.023 54.695 56.100 -0.636 0.000 0.867 122 R CB 1.158 31.315 30.300 -0.238 0.000 1.176 122 R HN 0.652 nan 8.270 nan 0.000 0.447 123 D N 3.348 123.308 120.400 -0.734 0.000 2.317 123 D HA 0.066 4.710 4.640 0.007 0.000 0.252 123 D C 0.653 176.878 176.300 -0.125 0.000 1.174 123 D CA -0.079 53.720 54.000 -0.333 0.000 0.866 123 D CB 1.161 41.901 40.800 -0.100 0.000 1.127 123 D HN 0.488 nan 8.370 nan 0.000 0.467 124 L N 3.554 124.756 121.223 -0.034 0.000 2.591 124 L HA 0.175 4.519 4.340 0.007 0.000 0.228 124 L C 1.283 178.165 176.870 0.020 0.000 1.133 124 L CA -0.123 54.716 54.840 -0.001 0.000 0.880 124 L CB -0.179 41.898 42.059 0.031 0.000 1.033 124 L HN 0.601 nan 8.230 nan 0.000 0.450 125 R N 1.635 122.154 120.500 0.031 0.000 3.333 125 R HA -0.214 4.130 4.340 0.007 0.000 0.256 125 R C -0.287 176.038 176.300 0.041 0.000 1.010 125 R CA 0.729 56.851 56.100 0.037 0.000 0.680 125 R CB -1.020 29.293 30.300 0.021 0.000 1.102 125 R HN 0.293 nan 8.270 nan 0.000 0.440 126 K N -0.233 120.200 120.400 0.056 0.000 2.557 126 K HA 0.433 4.757 4.320 0.007 0.000 0.257 126 K C -0.433 176.213 176.600 0.077 0.000 0.933 126 K CA -0.143 56.179 56.287 0.058 0.000 0.820 126 K CB 1.632 34.164 32.500 0.054 0.000 1.330 126 K HN 0.194 nan 8.250 nan 0.000 0.432 127 G N 1.231 110.075 108.800 0.074 0.000 2.477 127 G HA2 0.596 4.560 3.960 0.007 0.000 0.304 127 G HA3 0.596 4.560 3.960 0.007 0.000 0.304 127 G C -1.302 173.664 174.900 0.111 0.000 1.175 127 G CA -0.530 44.627 45.100 0.095 0.000 0.907 127 G HN 0.388 nan 8.290 nan 0.000 0.509 128 V N 0.553 120.561 119.914 0.157 0.000 2.851 128 V HA 0.651 4.775 4.120 0.007 0.000 0.307 128 V C -2.077 174.124 176.094 0.178 0.000 1.129 128 V CA -0.962 61.430 62.300 0.154 0.000 0.932 128 V CB 1.952 33.885 31.823 0.184 0.000 1.024 128 V HN 0.823 nan 8.190 nan 0.000 0.426 129 Y N 5.851 126.087 120.300 -0.107 0.000 2.331 129 Y HA 0.781 5.334 4.550 0.005 0.000 0.334 129 Y C -1.160 174.458 175.900 -0.470 0.000 0.960 129 Y CA -1.082 56.876 58.100 -0.236 0.000 1.130 129 Y CB 1.991 40.362 38.460 -0.148 0.000 1.164 129 Y HN 0.418 nan 8.280 nan 0.000 0.458 130 V N 9.672 128.834 119.914 -1.253 0.000 2.380 130 V HA 0.438 4.562 4.120 0.007 0.000 0.286 130 V C -2.499 172.693 176.094 -1.504 0.000 1.015 130 V CA -1.553 59.849 62.300 -1.495 0.000 0.834 130 V CB 1.561 32.347 31.823 -1.729 0.000 1.009 130 V HN 0.677 nan 8.190 nan 0.000 0.428 131 P HA 0.497 nan 4.420 nan 0.000 0.300 131 P C -1.462 175.471 177.300 -0.613 0.000 1.326 131 P CA -0.406 62.242 63.100 -0.754 0.000 0.844 131 P CB 1.528 32.876 31.700 -0.586 0.000 0.992 132 Y N -0.085 120.098 120.300 -0.195 0.000 2.654 132 Y HA 0.283 4.837 4.550 0.006 0.000 0.328 132 Y C 2.383 178.266 175.900 -0.029 0.000 1.174 132 Y CA -0.333 57.722 58.100 -0.075 0.000 1.293 132 Y CB 0.138 38.614 38.460 0.027 0.000 1.464 132 Y HN 0.203 nan 8.280 nan 0.000 0.559 133 T N -0.654 114.009 114.554 0.182 0.000 2.674 133 T HA -0.186 4.168 4.350 0.007 0.000 0.265 133 T C 1.647 176.413 174.700 0.110 0.000 1.039 133 T CA 1.417 63.575 62.100 0.096 0.000 1.150 133 T CB -0.141 68.767 68.868 0.067 0.000 0.864 133 T HN 0.438 nan 8.240 nan 0.000 0.427 134 Q N 1.019 120.903 119.800 0.141 0.000 1.732 134 Q HA 0.088 4.432 4.340 0.007 0.000 0.350 134 Q C 1.423 177.518 176.000 0.160 0.000 0.976 134 Q CA 1.652 57.531 55.803 0.127 0.000 0.895 134 Q CB -0.979 27.823 28.738 0.107 0.000 0.934 134 Q HN 0.515 nan 8.270 nan 0.000 0.413 135 G N -0.393 108.543 108.800 0.228 0.000 2.990 135 G HA2 0.606 4.570 3.960 0.007 0.000 0.208 135 G HA3 0.606 4.570 3.960 0.007 0.000 0.208 135 G C -1.081 173.999 174.900 0.300 0.000 1.334 135 G CA -0.188 45.066 45.100 0.256 0.000 1.024 135 G HN 0.374 nan 8.290 nan 0.000 0.574 136 K N -1.550 119.002 120.400 0.253 0.000 2.578 136 K HA 0.523 4.847 4.320 0.007 0.000 0.287 136 K C -1.616 175.031 176.600 0.079 0.000 1.010 136 K CA -1.049 55.283 56.287 0.075 0.000 0.889 136 K CB 1.988 34.520 32.500 0.052 0.000 1.514 136 K HN 0.876 nan 8.250 nan 0.000 0.424 137 W N 0.293 121.554 121.300 -0.066 0.000 3.074 137 W HA 0.501 5.163 4.660 0.003 0.000 0.332 137 W C -1.680 174.863 176.519 0.040 0.000 1.253 137 W CA -0.742 56.544 57.345 -0.099 0.000 1.180 137 W CB 1.108 30.320 29.460 -0.414 0.000 1.445 137 W HN 0.852 nan 8.180 nan 0.000 0.573 138 E N 1.340 121.878 120.200 0.562 0.000 2.317 138 E HA 0.822 5.176 4.350 0.007 0.000 0.270 138 E C -0.596 176.281 176.600 0.461 0.000 0.885 138 E CA -0.896 55.796 56.400 0.486 0.000 0.760 138 E CB 2.840 32.692 29.700 0.254 0.000 1.227 138 E HN 0.744 nan 8.360 nan 0.000 0.434 139 G N 1.100 110.145 108.800 0.409 0.000 2.706 139 G HA2 0.428 4.392 3.960 0.007 0.000 0.307 139 G HA3 0.428 4.392 3.960 0.007 0.000 0.307 139 G C -1.499 173.504 174.900 0.172 0.000 1.307 139 G CA -0.812 44.419 45.100 0.220 0.000 0.790 139 G HN 0.489 nan 8.290 nan 0.000 0.503 140 E N 0.005 120.274 120.200 0.114 0.000 2.176 140 E HA 0.465 4.818 4.350 0.007 0.000 0.267 140 E C -0.523 176.156 176.600 0.132 0.000 0.893 140 E CA -0.522 55.947 56.400 0.114 0.000 0.761 140 E CB 2.600 32.354 29.700 0.090 0.000 1.133 140 E HN 0.264 nan 8.360 nan 0.000 0.409 141 L N 2.157 123.461 121.223 0.135 0.000 2.417 141 L HA 0.627 4.971 4.340 0.007 0.000 0.268 141 L C 0.737 177.697 176.870 0.149 0.000 1.158 141 L CA 0.052 54.974 54.840 0.137 0.000 0.819 141 L CB 0.774 42.903 42.059 0.116 0.000 1.112 141 L HN 0.734 nan 8.230 nan 0.000 0.458 142 G N 0.401 109.297 108.800 0.161 0.000 2.488 142 G HA2 0.556 4.519 3.960 0.007 0.000 0.301 142 G HA3 0.556 4.519 3.960 0.007 0.000 0.301 142 G C -1.273 173.712 174.900 0.140 0.000 1.339 142 G CA 0.001 45.184 45.100 0.138 0.000 0.803 142 G HN 0.620 nan 8.290 nan 0.000 0.482 143 T N -2.123 112.486 114.554 0.092 0.000 2.883 143 T HA 0.796 5.150 4.350 0.007 0.000 0.296 143 T C -1.574 173.227 174.700 0.169 0.000 1.117 143 T CA -0.595 61.581 62.100 0.125 0.000 1.006 143 T CB 2.990 71.898 68.868 0.067 0.000 1.191 143 T HN 0.728 nan 8.240 nan 0.000 0.508 144 D N -0.276 120.234 120.400 0.183 0.000 2.710 144 D HA 0.296 4.940 4.640 0.007 0.000 0.276 144 D C -1.083 175.308 176.300 0.152 0.000 1.267 144 D CA -0.611 53.506 54.000 0.195 0.000 0.772 144 D CB 1.783 42.754 40.800 0.285 0.000 1.299 144 D HN 0.693 nan 8.370 nan 0.000 0.421 145 L N 1.178 122.477 121.223 0.128 0.000 2.331 145 L HA 0.470 4.814 4.340 0.007 0.000 0.278 145 L C -0.097 176.840 176.870 0.111 0.000 1.106 145 L CA -0.515 54.387 54.840 0.104 0.000 0.824 145 L CB 1.108 43.214 42.059 0.079 0.000 1.142 145 L HN 0.074 nan 8.230 nan 0.000 0.443 146 V N 2.274 122.268 119.914 0.133 0.000 2.735 146 V HA 0.601 4.725 4.120 0.007 0.000 0.310 146 V C -0.209 175.954 176.094 0.115 0.000 1.061 146 V CA -0.418 61.967 62.300 0.142 0.000 0.913 146 V CB 2.133 34.102 31.823 0.244 0.000 1.005 146 V HN 0.854 nan 8.190 nan 0.000 0.428 147 S N 3.260 118.999 115.700 0.064 0.000 2.618 147 S HA 0.740 5.214 4.470 0.007 0.000 0.277 147 S C -0.919 173.687 174.600 0.010 0.000 1.138 147 S CA -0.575 57.652 58.200 0.045 0.000 0.844 147 S CB 2.026 65.240 63.200 0.024 0.000 1.127 147 S HN 0.549 nan 8.310 nan 0.000 0.474 148 I N 2.413 122.989 120.570 0.009 0.000 2.495 148 I HA 0.279 4.453 4.170 0.007 0.000 0.277 148 I C -2.096 173.999 176.117 -0.037 0.000 1.045 148 I CA -2.152 59.142 61.300 -0.009 0.000 1.135 148 I CB 1.887 39.895 38.000 0.012 0.000 1.241 148 I HN 0.383 nan 8.210 nan 0.000 0.469 149 P HA -0.203 nan 4.420 nan 0.000 0.217 149 P C 0.419 177.489 177.300 -0.382 0.000 1.158 149 P CA 1.617 64.557 63.100 -0.265 0.000 0.887 149 P CB 0.037 31.526 31.700 -0.351 0.000 0.792 150 H N -1.118 117.976 119.070 0.039 0.000 2.452 150 H HA 0.550 5.110 4.556 0.007 0.000 0.240 150 H C 0.948 176.306 175.328 0.049 0.000 1.498 150 H CA 0.072 56.146 56.048 0.044 0.000 1.142 150 H CB -0.133 29.653 29.762 0.039 0.000 1.599 150 H HN 0.134 nan 8.280 nan 0.000 0.527 151 G N 1.017 109.874 108.800 0.095 0.000 2.871 151 G HA2 0.273 4.237 3.960 0.007 0.000 0.282 151 G HA3 0.273 4.237 3.960 0.007 0.000 0.282 151 G C -2.767 172.189 174.900 0.094 0.000 1.212 151 G CA -1.055 44.103 45.100 0.098 0.000 0.812 151 G HN -0.020 nan 8.290 nan 0.000 0.547 152 P HA 0.161 nan 4.420 nan 0.000 0.272 152 P C -0.818 176.516 177.300 0.057 0.000 1.223 152 P CA -0.294 62.858 63.100 0.087 0.000 0.784 152 P CB 0.779 32.523 31.700 0.073 0.000 0.923 153 N N 1.154 119.885 118.700 0.052 0.000 3.298 153 N HA 0.211 4.955 4.740 0.007 0.000 0.292 153 N C -0.026 175.501 175.510 0.028 0.000 1.271 153 N CA 0.011 53.081 53.050 0.033 0.000 1.184 153 N CB -0.029 38.476 38.487 0.030 0.000 1.452 153 N HN 0.278 nan 8.380 nan 0.000 0.534 154 V N -2.287 117.642 119.914 0.025 0.000 3.159 154 V HA 0.694 4.818 4.120 0.007 0.000 0.308 154 V C -0.149 175.955 176.094 0.017 0.000 1.190 154 V CA -0.673 61.637 62.300 0.017 0.000 1.037 154 V CB 2.209 34.035 31.823 0.005 0.000 1.060 154 V HN 0.046 nan 8.190 nan 0.000 0.437 155 T N 1.921 116.482 114.554 0.012 0.000 2.886 155 T HA 0.785 5.139 4.350 0.007 0.000 0.292 155 T C -0.565 174.138 174.700 0.005 0.000 1.012 155 T CA -0.273 61.840 62.100 0.022 0.000 0.982 155 T CB 1.475 70.359 68.868 0.027 0.000 1.018 155 T HN 1.634 nan 8.240 nan 0.000 0.451 156 V N 1.142 121.065 119.914 0.014 0.000 3.040 156 V HA 0.749 4.873 4.120 0.007 0.000 0.312 156 V C -0.581 175.528 176.094 0.025 0.000 1.115 156 V CA -1.516 60.769 62.300 -0.025 0.000 0.998 156 V CB 2.072 33.812 31.823 -0.137 0.000 1.042 156 V HN 0.837 nan 8.190 nan 0.000 0.433 157 R N 1.891 122.396 120.500 0.009 0.000 2.207 157 R HA 0.808 5.152 4.340 0.007 0.000 0.334 157 R C -0.311 176.021 176.300 0.055 0.000 1.013 157 R CA 0.315 56.445 56.100 0.049 0.000 0.858 157 R CB 0.966 31.285 30.300 0.032 0.000 1.094 157 R HN 1.273 nan 8.270 nan 0.000 0.457 158 A N 3.988 126.893 122.820 0.140 0.000 2.479 158 A HA 0.452 4.776 4.320 0.007 0.000 0.296 158 A C -1.041 176.688 177.584 0.241 0.000 1.121 158 A CA -1.068 51.084 52.037 0.191 0.000 0.743 158 A CB 1.314 20.522 19.000 0.346 0.000 1.323 158 A HN 0.771 nan 8.150 nan 0.000 0.415 159 N N 0.342 119.185 118.700 0.239 0.000 2.518 159 N HA 0.409 5.153 4.740 0.007 0.000 0.266 159 N C -0.934 174.742 175.510 0.277 0.000 1.196 159 N CA 0.588 53.769 53.050 0.217 0.000 0.947 159 N CB 0.717 39.312 38.487 0.180 0.000 1.098 159 N HN 0.510 nan 8.380 nan 0.000 0.450 160 I N 0.823 121.492 120.570 0.165 0.000 2.534 160 I HA 0.297 4.471 4.170 0.007 0.000 0.288 160 I C -0.414 175.712 176.117 0.014 0.000 1.077 160 I CA -0.982 60.315 61.300 -0.005 0.000 1.051 160 I CB 1.958 39.915 38.000 -0.071 0.000 1.234 160 I HN 0.372 nan 8.210 nan 0.000 0.425 161 A N 5.067 127.834 122.820 -0.088 0.000 2.279 161 A HA 0.754 5.078 4.320 0.007 0.000 0.306 161 A C 0.260 177.738 177.584 -0.176 0.000 1.300 161 A CA -0.427 51.574 52.037 -0.061 0.000 0.925 161 A CB 0.515 19.490 19.000 -0.042 0.000 1.152 161 A HN 0.800 nan 8.150 nan 0.000 0.544 162 A N 4.128 126.931 122.820 -0.029 0.000 2.437 162 A HA 0.513 4.837 4.320 0.007 0.000 0.303 162 A C 0.157 177.695 177.584 -0.077 0.000 1.324 162 A CA -0.308 51.720 52.037 -0.014 0.000 0.983 162 A CB -0.551 18.464 19.000 0.026 0.000 1.142 162 A HN 0.773 nan 8.150 nan 0.000 0.541 163 I N 3.436 123.904 120.570 -0.169 0.000 2.581 163 I HA 0.014 4.188 4.170 0.007 0.000 0.285 163 I C 1.549 177.664 176.117 -0.004 0.000 1.129 163 I CA 0.472 61.693 61.300 -0.133 0.000 1.397 163 I CB 0.795 38.662 38.000 -0.221 0.000 1.399 163 I HN 0.823 nan 8.210 nan 0.000 0.537 164 T N 0.914 115.494 114.554 0.044 0.000 2.990 164 T HA 0.221 4.575 4.350 0.007 0.000 0.250 164 T C 0.345 175.085 174.700 0.067 0.000 1.041 164 T CA -0.190 61.925 62.100 0.025 0.000 1.010 164 T CB 0.356 69.234 68.868 0.017 0.000 1.003 164 T HN 0.571 nan 8.240 nan 0.000 0.499 165 E N 0.792 121.073 120.200 0.135 0.000 2.352 165 E HA 0.571 4.925 4.350 0.007 0.000 0.280 165 E C -1.530 175.211 176.600 0.235 0.000 0.930 165 E CA -0.535 55.961 56.400 0.159 0.000 0.765 165 E CB 2.043 31.809 29.700 0.110 0.000 1.219 165 E HN 0.327 nan 8.360 nan 0.000 0.434 166 S N 2.424 118.277 115.700 0.253 0.000 2.565 166 S HA 0.623 5.097 4.470 0.007 0.000 0.269 166 S C -1.724 173.024 174.600 0.248 0.000 1.153 166 S CA -1.059 57.301 58.200 0.267 0.000 0.835 166 S CB 1.719 65.073 63.200 0.256 0.000 1.122 166 S HN 0.415 nan 8.310 nan 0.000 0.462 167 D N 0.396 120.935 120.400 0.232 0.000 2.575 167 D HA 0.397 5.041 4.640 0.007 0.000 0.250 167 D C -0.687 175.744 176.300 0.218 0.000 1.279 167 D CA -0.400 53.720 54.000 0.200 0.000 0.925 167 D CB 0.837 41.728 40.800 0.152 0.000 1.261 167 D HN 0.737 nan 8.370 nan 0.000 0.567 168 K N 2.006 122.535 120.400 0.216 0.000 3.088 168 K HA -0.259 4.065 4.320 0.007 0.000 0.273 168 K C 0.280 177.014 176.600 0.223 0.000 1.111 168 K CA 0.641 57.051 56.287 0.206 0.000 0.803 168 K CB -1.400 31.199 32.500 0.165 0.000 1.226 168 K HN 0.416 nan 8.250 nan 0.000 0.485 169 F N 0.374 120.343 119.950 0.032 0.000 2.289 169 F HA 0.243 4.775 4.527 0.009 0.000 0.280 169 F C 0.780 176.507 175.800 -0.121 0.000 1.045 169 F CA 0.139 58.093 58.000 -0.076 0.000 1.236 169 F CB 0.183 39.055 39.000 -0.212 0.000 1.116 169 F HN -0.054 nan 8.300 nan 0.000 0.550 170 F N 1.909 121.833 119.950 -0.043 0.000 2.553 170 F HA 0.209 4.739 4.527 0.005 0.000 0.356 170 F C 0.104 175.793 175.800 -0.185 0.000 1.142 170 F CA 0.055 57.833 58.000 -0.370 0.000 1.322 170 F CB 0.135 38.903 39.000 -0.387 0.000 1.126 170 F HN -0.225 nan 8.300 nan 0.000 0.599 171 I N 2.526 122.905 120.570 -0.317 0.000 2.378 171 I HA 0.132 4.306 4.170 0.007 0.000 0.291 171 I C -0.001 175.858 176.117 -0.430 0.000 0.992 171 I CA -0.636 60.503 61.300 -0.268 0.000 1.154 171 I CB 1.422 39.229 38.000 -0.321 0.000 1.315 171 I HN 0.593 nan 8.210 nan 0.000 0.448 172 N N 4.757 122.993 118.700 -0.774 0.000 2.440 172 N HA 0.045 4.789 4.740 0.007 0.000 0.265 172 N C 1.043 176.251 175.510 -0.505 0.000 1.239 172 N CA 1.024 53.443 53.050 -1.052 0.000 0.909 172 N CB 0.462 38.048 38.487 -1.502 0.000 1.066 172 N HN 0.999 nan 8.380 nan 0.000 0.474 173 G N 1.802 110.386 108.800 -0.361 0.000 2.179 173 G HA2 -0.351 3.613 3.960 0.007 0.000 0.260 173 G HA3 -0.351 3.613 3.960 0.007 0.000 0.260 173 G C 0.925 175.701 174.900 -0.206 0.000 0.977 173 G CA 0.607 45.568 45.100 -0.232 0.000 0.641 173 G HN 0.763 nan 8.290 nan 0.000 0.533 174 S N 0.021 115.533 115.700 -0.313 0.000 2.428 174 S HA 0.002 4.476 4.470 0.007 0.000 0.230 174 S C 1.413 175.869 174.600 -0.241 0.000 1.014 174 S CA 1.414 59.433 58.200 -0.302 0.000 0.957 174 S CB -0.214 62.554 63.200 -0.720 0.000 0.784 174 S HN 1.668 nan 8.310 nan 0.000 0.499 175 N N 0.150 118.666 118.700 -0.307 0.000 2.948 175 N HA -0.117 4.627 4.740 0.007 0.000 0.239 175 N C -0.390 174.859 175.510 -0.433 0.000 0.954 175 N CA 1.441 54.334 53.050 -0.261 0.000 0.941 175 N CB -1.848 36.549 38.487 -0.150 0.000 1.101 175 N HN 0.877 nan 8.380 nan 0.000 0.579 176 W N -0.358 120.690 121.300 -0.421 0.000 2.639 176 W HA 0.693 5.356 4.660 0.005 0.000 0.347 176 W C 0.113 176.542 176.519 -0.151 0.000 1.067 176 W CA -0.620 56.498 57.345 -0.378 0.000 1.218 176 W CB 0.536 29.825 29.460 -0.285 0.000 1.393 176 W HN -0.025 nan 8.180 nan 0.000 0.557 177 E N 1.228 121.574 120.200 0.243 0.000 2.630 177 E HA 0.359 4.713 4.350 0.007 0.000 0.218 177 E C 0.512 177.347 176.600 0.391 0.000 0.977 177 E CA -0.046 56.449 56.400 0.158 0.000 1.038 177 E CB 1.382 31.047 29.700 -0.058 0.000 1.051 177 E HN 0.639 nan 8.360 nan 0.000 0.487 178 G N 0.193 109.296 108.800 0.505 0.000 2.600 178 G HA2 0.593 4.557 3.960 0.007 0.000 0.293 178 G HA3 0.593 4.557 3.960 0.007 0.000 0.293 178 G C -1.825 173.201 174.900 0.209 0.000 1.408 178 G CA -0.696 44.610 45.100 0.344 0.000 0.782 178 G HN 0.067 nan 8.290 nan 0.000 0.482 179 I N -0.366 120.292 120.570 0.147 0.000 2.647 179 I HA 0.665 4.839 4.170 0.007 0.000 0.295 179 I C -1.589 174.631 176.117 0.172 0.000 1.078 179 I CA -1.239 60.094 61.300 0.055 0.000 1.048 179 I CB 2.131 40.240 38.000 0.182 0.000 1.239 179 I HN 0.450 nan 8.210 nan 0.000 0.421 180 L N 7.711 128.959 121.223 0.042 0.000 2.313 180 L HA 0.613 4.957 4.340 0.007 0.000 0.273 180 L C -0.005 176.856 176.870 -0.015 0.000 1.028 180 L CA -0.086 54.757 54.840 0.005 0.000 0.871 180 L CB 0.913 42.839 42.059 -0.222 0.000 1.242 180 L HN 0.627 nan 8.230 nan 0.000 0.434 181 G N 5.143 114.000 108.800 0.096 0.000 2.372 181 G HA2 0.351 4.315 3.960 0.007 0.000 0.286 181 G HA3 0.351 4.315 3.960 0.007 0.000 0.286 181 G C 0.507 175.422 174.900 0.025 0.000 1.153 181 G CA -0.364 44.786 45.100 0.085 0.000 0.985 181 G HN 0.736 nan 8.290 nan 0.000 0.429 182 L N 2.008 123.200 121.223 -0.051 0.000 2.592 182 L HA 0.232 4.576 4.340 0.007 0.000 0.227 182 L C 1.975 178.841 176.870 -0.007 0.000 1.127 182 L CA -0.128 54.643 54.840 -0.115 0.000 0.884 182 L CB -0.136 41.659 42.059 -0.440 0.000 1.065 182 L HN 0.573 nan 8.230 nan 0.000 0.457 183 A N -0.779 122.023 122.820 -0.030 0.000 2.260 183 A HA 0.326 4.650 4.320 0.007 0.000 0.278 183 A C -0.512 176.867 177.584 -0.340 0.000 1.269 183 A CA -0.142 51.721 52.037 -0.290 0.000 0.824 183 A CB -0.018 18.878 19.000 -0.174 0.000 1.238 183 A HN 0.098 nan 8.150 nan 0.000 0.507 184 Y N -1.608 118.587 120.300 -0.174 0.000 2.298 184 Y HA 0.388 4.941 4.550 0.006 0.000 0.329 184 Y C 1.696 177.582 175.900 -0.022 0.000 1.293 184 Y CA 0.310 58.374 58.100 -0.061 0.000 1.388 184 Y CB 0.678 39.107 38.460 -0.052 0.000 1.309 184 Y HN 0.659 nan 8.280 nan 0.000 0.544 185 A N 0.500 123.439 122.820 0.198 0.000 2.024 185 A HA -0.232 4.092 4.320 0.007 0.000 0.220 185 A C 2.000 179.633 177.584 0.081 0.000 1.164 185 A CA 1.869 53.974 52.037 0.114 0.000 0.643 185 A CB -0.787 18.275 19.000 0.104 0.000 0.806 185 A HN 0.958 nan 8.150 nan 0.000 0.451 186 E N 0.178 120.438 120.200 0.099 0.000 2.171 186 E HA -0.190 4.164 4.350 0.007 0.000 0.197 186 E C 1.515 178.146 176.600 0.051 0.000 0.997 186 E CA 1.559 58.002 56.400 0.072 0.000 0.810 186 E CB -0.234 29.524 29.700 0.097 0.000 0.738 186 E HN 0.842 nan 8.360 nan 0.000 0.467 187 I N -2.531 118.044 120.570 0.009 0.000 3.941 187 I HA 0.406 4.580 4.170 0.007 0.000 0.335 187 I C 0.429 176.506 176.117 -0.067 0.000 1.402 187 I CA -0.607 60.648 61.300 -0.075 0.000 1.112 187 I CB 0.400 38.222 38.000 -0.298 0.000 1.043 187 I HN -0.101 nan 8.210 nan 0.000 0.395 188 A N 1.582 124.394 122.820 -0.013 0.000 2.371 188 A HA 0.635 4.959 4.320 0.007 0.000 0.257 188 A C -0.081 177.493 177.584 -0.017 0.000 1.089 188 A CA -0.243 51.797 52.037 0.006 0.000 0.794 188 A CB 0.401 19.430 19.000 0.049 0.000 1.029 188 A HN 0.429 nan 8.150 nan 0.000 0.488 189 R N 1.645 122.128 120.500 -0.028 0.000 2.532 189 R HA 0.468 4.812 4.340 0.007 0.000 0.295 189 R C -1.809 174.494 176.300 0.006 0.000 0.968 189 R CA -2.188 53.877 56.100 -0.057 0.000 0.916 189 R CB 0.990 31.190 30.300 -0.167 0.000 1.124 189 R HN 0.531 nan 8.270 nan 0.000 0.463 190 P HA -0.053 nan 4.420 nan 0.000 0.225 190 P C -0.887 176.408 177.300 -0.008 0.000 1.156 190 P CA 0.946 64.040 63.100 -0.010 0.000 0.787 190 P CB 0.422 32.129 31.700 0.013 0.000 0.802 191 D N -1.970 118.435 120.400 0.007 0.000 2.692 191 D HA 0.087 4.731 4.640 0.007 0.000 0.303 191 D C -0.191 176.122 176.300 0.020 0.000 1.278 191 D CA -0.662 53.344 54.000 0.009 0.000 0.852 191 D CB -0.311 40.496 40.800 0.011 0.000 1.375 191 D HN -0.313 nan 8.370 nan 0.000 0.453 192 D N -0.776 119.637 120.400 0.021 0.000 2.378 192 D HA -0.087 4.557 4.640 0.007 0.000 0.227 192 D C 1.271 177.592 176.300 0.035 0.000 1.012 192 D CA 0.752 54.771 54.000 0.032 0.000 0.905 192 D CB -0.383 40.434 40.800 0.028 0.000 0.895 192 D HN 0.294 nan 8.370 nan 0.000 0.532 193 S N -0.666 115.053 115.700 0.031 0.000 2.496 193 S HA 0.003 4.477 4.470 0.007 0.000 0.224 193 S C 0.831 175.456 174.600 0.042 0.000 0.996 193 S CA -0.563 57.656 58.200 0.031 0.000 0.927 193 S CB -0.399 62.816 63.200 0.025 0.000 0.774 193 S HN 0.215 nan 8.310 nan 0.000 0.524 194 L N 3.402 124.656 121.223 0.051 0.000 2.356 194 L HA 0.371 4.715 4.340 0.007 0.000 0.282 194 L C 0.192 177.109 176.870 0.079 0.000 1.132 194 L CA -0.228 54.653 54.840 0.069 0.000 0.923 194 L CB -0.030 42.078 42.059 0.081 0.000 1.278 194 L HN 0.279 nan 8.230 nan 0.000 0.436 195 E N 6.220 126.463 120.200 0.071 0.000 2.493 195 E HA 0.047 4.401 4.350 0.007 0.000 0.255 195 E C -2.112 174.546 176.600 0.096 0.000 0.999 195 E CA -1.314 55.127 56.400 0.069 0.000 0.934 195 E CB 0.546 30.271 29.700 0.041 0.000 0.940 195 E HN 0.428 nan 8.360 nan 0.000 0.473 196 P HA -0.049 nan 4.420 nan 0.000 0.270 196 P C -0.043 177.336 177.300 0.132 0.000 1.223 196 P CA -0.143 63.042 63.100 0.141 0.000 0.785 196 P CB 0.372 32.144 31.700 0.119 0.000 0.923 197 F N 1.631 121.597 119.950 0.028 0.000 2.095 197 F HA -0.223 4.307 4.527 0.004 0.000 0.298 197 F C 1.957 177.719 175.800 -0.064 0.000 1.104 197 F CA 1.523 59.483 58.000 -0.067 0.000 1.232 197 F CB -0.668 38.175 39.000 -0.262 0.000 0.987 197 F HN 0.199 nan 8.300 nan 0.000 0.475 198 F N 1.395 121.263 119.950 -0.137 0.000 2.171 198 F HA -0.158 4.373 4.527 0.006 0.000 0.300 198 F C 1.953 177.630 175.800 -0.206 0.000 1.090 198 F CA 2.103 59.974 58.000 -0.215 0.000 1.293 198 F CB -0.668 38.295 39.000 -0.062 0.000 1.013 198 F HN 0.018 nan 8.300 nan 0.000 0.486 199 D N -1.031 119.364 120.400 -0.008 0.000 2.117 199 D HA -0.164 4.480 4.640 0.007 0.000 0.197 199 D C 2.397 178.595 176.300 -0.170 0.000 0.987 199 D CA 1.625 55.608 54.000 -0.028 0.000 0.829 199 D CB -0.279 40.548 40.800 0.046 0.000 0.961 199 D HN 0.133 nan 8.370 nan 0.000 0.460 200 S N 0.213 115.768 115.700 -0.241 0.000 2.356 200 S HA -0.126 4.347 4.470 0.007 0.000 0.223 200 S C 1.784 176.148 174.600 -0.392 0.000 1.032 200 S CA 0.409 58.447 58.200 -0.271 0.000 1.005 200 S CB -0.322 62.721 63.200 -0.262 0.000 0.867 200 S HN 0.185 nan 8.310 nan 0.000 0.449 201 L N 2.001 122.829 121.223 -0.658 0.000 1.989 201 L HA -0.079 4.265 4.340 0.007 0.000 0.211 201 L C 2.201 178.785 176.870 -0.476 0.000 1.071 201 L CA 1.756 56.188 54.840 -0.680 0.000 0.749 201 L CB -0.812 40.644 42.059 -1.006 0.000 0.890 201 L HN 0.143 nan 8.230 nan 0.000 0.431 202 V N -0.164 119.459 119.914 -0.484 0.000 2.358 202 V HA -0.287 3.837 4.120 0.007 0.000 0.246 202 V C 2.658 178.632 176.094 -0.200 0.000 1.047 202 V CA 2.104 64.225 62.300 -0.300 0.000 1.035 202 V CB -0.706 30.998 31.823 -0.198 0.000 0.658 202 V HN 0.548 nan 8.190 nan 0.000 0.452 203 K N -0.206 120.085 120.400 -0.181 0.000 2.097 203 K HA -0.185 4.139 4.320 0.007 0.000 0.205 203 K C 2.076 178.584 176.600 -0.153 0.000 1.050 203 K CA 1.495 57.700 56.287 -0.136 0.000 0.938 203 K CB -0.037 32.401 32.500 -0.103 0.000 0.718 203 K HN 0.517 nan 8.250 nan 0.000 0.442 204 Q N 0.020 119.717 119.800 -0.173 0.000 2.424 204 Q HA 0.003 4.347 4.340 0.007 0.000 0.204 204 Q C 0.417 176.322 176.000 -0.159 0.000 0.933 204 Q CA 0.792 56.505 55.803 -0.150 0.000 0.929 204 Q CB 0.882 29.540 28.738 -0.133 0.000 1.037 204 Q HN 0.396 nan 8.270 nan 0.000 0.511 205 T N -4.119 110.320 114.554 -0.191 0.000 2.693 205 T HA 0.285 4.639 4.350 0.007 0.000 0.278 205 T C -0.100 174.458 174.700 -0.237 0.000 0.994 205 T CA -0.769 61.237 62.100 -0.157 0.000 1.033 205 T CB 0.847 69.664 68.868 -0.085 0.000 1.342 205 T HN 0.017 nan 8.240 nan 0.000 0.538 206 H N -1.035 118.012 119.070 -0.039 0.000 2.520 206 H HA 0.509 5.069 4.556 0.007 0.000 0.284 206 H C 0.139 175.463 175.328 -0.007 0.000 1.037 206 H CA -0.238 55.800 56.048 -0.017 0.000 1.168 206 H CB -0.022 29.740 29.762 -0.001 0.000 1.497 206 H HN 0.270 nan 8.280 nan 0.000 0.547 207 V N 3.155 123.095 119.914 0.044 0.000 2.529 207 V HA 0.048 4.172 4.120 0.007 0.000 0.292 207 V C -1.778 174.337 176.094 0.034 0.000 1.028 207 V CA -1.497 60.822 62.300 0.032 0.000 1.074 207 V CB 0.688 32.479 31.823 -0.053 0.000 0.958 207 V HN 0.205 nan 8.190 nan 0.000 0.481 208 P HA 0.015 nan 4.420 nan 0.000 0.267 208 P C -0.069 177.327 177.300 0.160 0.000 1.200 208 P CA -0.108 63.058 63.100 0.110 0.000 0.772 208 P CB 0.269 32.042 31.700 0.122 0.000 0.855 209 N N 3.234 122.039 118.700 0.175 0.000 2.971 209 N HA 0.201 4.945 4.740 0.007 0.000 0.294 209 N C -0.942 174.762 175.510 0.323 0.000 1.210 209 N CA 0.290 53.525 53.050 0.308 0.000 1.157 209 N CB -1.145 37.477 38.487 0.225 0.000 1.450 209 N HN 0.341 nan 8.380 nan 0.000 0.527 210 L N 1.774 123.233 121.223 0.393 0.000 2.643 210 L HA 0.542 4.885 4.340 0.007 0.000 0.256 210 L C -1.911 175.085 176.870 0.210 0.000 0.931 210 L CA -0.909 54.023 54.840 0.153 0.000 0.895 210 L CB 0.919 43.007 42.059 0.048 0.000 1.430 210 L HN 0.156 nan 8.230 nan 0.000 0.419 211 F N 1.471 121.354 119.950 -0.111 0.000 2.613 211 F HA 0.913 5.444 4.527 0.007 0.000 0.310 211 F C -1.018 174.705 175.800 -0.129 0.000 1.085 211 F CA -0.448 57.469 58.000 -0.138 0.000 0.945 211 F CB 1.810 40.646 39.000 -0.273 0.000 1.298 211 F HN 0.486 nan 8.300 nan 0.000 0.455 212 S N 2.336 118.054 115.700 0.030 0.000 2.548 212 S HA 0.864 5.337 4.470 0.007 0.000 0.286 212 S C -1.529 173.121 174.600 0.084 0.000 1.098 212 S CA -0.826 57.297 58.200 -0.129 0.000 0.930 212 S CB 1.884 64.849 63.200 -0.392 0.000 1.070 212 S HN 0.861 nan 8.310 nan 0.000 0.480 213 L N 1.908 123.162 121.223 0.053 0.000 2.385 213 L HA 0.578 4.922 4.340 0.007 0.000 0.273 213 L C -0.404 176.582 176.870 0.193 0.000 0.990 213 L CA -0.428 54.495 54.840 0.139 0.000 0.821 213 L CB 2.097 44.237 42.059 0.134 0.000 1.279 213 L HN 0.788 nan 8.230 nan 0.000 0.412 214 Q N 4.813 124.722 119.800 0.182 0.000 2.454 214 Q HA 0.465 4.809 4.340 0.007 0.000 0.255 214 Q C -1.660 174.288 176.000 -0.086 0.000 1.034 214 Q CA -0.527 55.354 55.803 0.130 0.000 0.736 214 Q CB 1.193 29.969 28.738 0.064 0.000 1.210 214 Q HN 0.626 nan 8.270 nan 0.000 0.500 215 L N 3.221 124.336 121.223 -0.181 0.000 2.276 215 L HA 0.459 4.803 4.340 0.007 0.000 0.286 215 L C -0.561 176.115 176.870 -0.323 0.000 1.061 215 L CA -0.804 53.726 54.840 -0.517 0.000 0.807 215 L CB 1.202 42.864 42.059 -0.662 0.000 1.177 215 L HN 0.657 nan 8.230 nan 0.000 0.429 216 c N 3.254 121.683 118.600 -0.286 0.000 2.225 216 c HA 0.493 5.067 4.570 0.007 0.000 0.323 216 c C 1.059 175.174 174.090 0.041 0.000 1.164 216 c CA -0.950 55.333 56.329 -0.078 0.000 1.565 216 c CB 0.135 42.613 42.510 -0.053 0.000 2.124 216 c HN 0.928 nan 8.230 nan 0.000 0.461 217 G N 1.792 110.615 108.800 0.039 0.000 2.432 217 G HA2 0.452 4.416 3.960 0.007 0.000 0.257 217 G HA3 0.452 4.416 3.960 0.007 0.000 0.257 217 G C 0.815 175.653 174.900 -0.103 0.000 1.238 217 G CA 0.237 45.361 45.100 0.041 0.000 0.838 217 G HN 0.956 nan 8.290 nan 0.000 0.547 218 A N 0.859 123.536 122.820 -0.239 0.000 2.014 218 A HA 0.402 4.726 4.320 0.007 0.000 0.218 218 A C 2.169 179.363 177.584 -0.651 0.000 1.163 218 A CA 1.676 53.378 52.037 -0.558 0.000 0.652 218 A CB -0.465 17.980 19.000 -0.925 0.000 0.808 218 A HN 2.308 nan 8.150 nan 0.000 0.449 219 G N -2.469 106.123 108.800 -0.346 0.000 2.195 219 G HA2 -0.203 3.760 3.960 0.007 0.000 0.246 219 G HA3 -0.203 3.760 3.960 0.007 0.000 0.246 219 G C 0.126 175.114 174.900 0.146 0.000 0.984 219 G CA 0.427 45.488 45.100 -0.066 0.000 0.633 219 G HN 1.416 nan 8.290 nan 0.000 0.525 220 F N -2.007 117.987 119.950 0.075 0.000 2.711 220 F HA 0.802 5.333 4.527 0.007 0.000 0.313 220 F C -2.906 172.901 175.800 0.011 0.000 1.141 220 F CA -2.946 55.080 58.000 0.043 0.000 0.941 220 F CB 0.114 39.135 39.000 0.034 0.000 1.349 220 F HN -0.049 nan 8.300 nan 0.000 0.464 221 P HA 0.404 nan 4.420 nan 0.000 0.271 221 P C -1.173 176.214 177.300 0.145 0.000 1.218 221 P CA -0.099 63.057 63.100 0.094 0.000 0.780 221 P CB 0.755 32.490 31.700 0.058 0.000 0.901 222 L N 2.760 124.013 121.223 0.051 0.000 2.349 222 L HA 0.379 4.723 4.340 0.007 0.000 0.278 222 L C 0.668 177.556 176.870 0.031 0.000 0.996 222 L CA -0.967 53.907 54.840 0.056 0.000 0.825 222 L CB 1.421 43.480 42.059 0.000 0.000 1.243 222 L HN 0.410 nan 8.230 nan 0.000 0.412 223 N N 1.486 120.209 118.700 0.038 0.000 2.285 223 N HA -0.002 4.742 4.740 0.007 0.000 0.262 223 N C 0.696 176.209 175.510 0.005 0.000 1.299 223 N CA -0.350 52.708 53.050 0.014 0.000 0.930 223 N CB 0.434 38.929 38.487 0.013 0.000 1.157 223 N HN 0.631 nan 8.380 nan 0.000 0.532 224 Q N -0.498 119.297 119.800 -0.009 0.000 2.030 224 Q HA -0.200 4.144 4.340 0.007 0.000 0.204 224 Q C 1.546 177.545 176.000 -0.003 0.000 0.986 224 Q CA 2.327 58.121 55.803 -0.016 0.000 0.843 224 Q CB -0.241 28.478 28.738 -0.032 0.000 0.904 224 Q HN 0.741 nan 8.270 nan 0.000 0.420 225 S N 0.688 116.387 115.700 -0.001 0.000 2.356 225 S HA -0.185 4.289 4.470 0.007 0.000 0.223 225 S C 1.692 176.304 174.600 0.019 0.000 1.032 225 S CA 1.575 59.779 58.200 0.006 0.000 1.005 225 S CB -0.300 62.902 63.200 0.004 0.000 0.867 225 S HN 0.428 nan 8.310 nan 0.000 0.449 226 E N 0.431 120.647 120.200 0.027 0.000 2.058 226 E HA -0.119 4.235 4.350 0.007 0.000 0.194 226 E C 2.097 178.719 176.600 0.036 0.000 0.997 226 E CA 1.164 57.589 56.400 0.041 0.000 0.801 226 E CB -0.308 29.430 29.700 0.064 0.000 0.746 226 E HN 0.262 nan 8.360 nan 0.000 0.450 227 V N 1.074 121.005 119.914 0.028 0.000 2.759 227 V HA -0.175 3.949 4.120 0.007 0.000 0.256 227 V C 1.767 177.890 176.094 0.048 0.000 1.080 227 V CA 1.280 63.594 62.300 0.023 0.000 1.101 227 V CB -0.161 31.671 31.823 0.014 0.000 0.698 227 V HN 0.242 nan 8.190 nan 0.000 0.477 228 L N -0.398 120.857 121.223 0.054 0.000 2.270 228 L HA 0.134 4.478 4.340 0.007 0.000 0.210 228 L C 2.461 179.367 176.870 0.059 0.000 1.104 228 L CA 1.155 56.041 54.840 0.077 0.000 0.804 228 L CB -0.501 41.591 42.059 0.055 0.000 0.937 228 L HN 0.383 nan 8.230 nan 0.000 0.450 229 A N -1.355 121.488 122.820 0.039 0.000 2.115 229 A HA 0.058 4.382 4.320 0.007 0.000 0.211 229 A C 1.338 178.935 177.584 0.021 0.000 1.169 229 A CA 0.098 52.153 52.037 0.029 0.000 0.787 229 A CB 0.035 19.050 19.000 0.026 0.000 0.858 229 A HN 0.232 nan 8.150 nan 0.000 0.474 230 S N 0.113 115.825 115.700 0.021 0.000 2.565 230 S HA 0.407 4.881 4.470 0.007 0.000 0.276 230 S C -0.076 174.520 174.600 -0.007 0.000 1.326 230 S CA -0.389 57.819 58.200 0.012 0.000 1.045 230 S CB 0.668 63.876 63.200 0.014 0.000 0.918 230 S HN 0.224 nan 8.310 nan 0.000 0.505 231 V N 4.880 124.787 119.914 -0.011 0.000 2.488 231 V HA 0.364 4.488 4.120 0.007 0.000 0.277 231 V C 1.452 177.541 176.094 -0.009 0.000 1.046 231 V CA 0.500 62.785 62.300 -0.026 0.000 0.986 231 V CB 0.968 32.774 31.823 -0.029 0.000 0.989 231 V HN 1.111 nan 8.190 nan 0.000 0.475 232 G N 2.649 111.449 108.800 0.001 0.000 3.126 232 G HA2 0.567 4.531 3.960 0.007 0.000 0.224 232 G HA3 0.567 4.531 3.960 0.007 0.000 0.224 232 G C 0.530 175.443 174.900 0.021 0.000 1.142 232 G CA 0.578 45.743 45.100 0.109 0.000 0.759 232 G HN 1.308 nan 8.290 nan 0.000 0.550 233 G N -0.896 107.876 108.800 -0.046 0.000 2.278 233 G HA2 0.363 4.327 3.960 0.007 0.000 0.265 233 G HA3 0.363 4.327 3.960 0.007 0.000 0.265 233 G C -1.150 173.710 174.900 -0.066 0.000 1.329 233 G CA -0.091 44.954 45.100 -0.093 0.000 1.017 233 G HN 0.741 nan 8.290 nan 0.000 0.472 234 S N -0.526 115.143 115.700 -0.051 0.000 2.540 234 S HA 0.720 5.194 4.470 0.007 0.000 0.275 234 S C -0.555 174.064 174.600 0.032 0.000 1.123 234 S CA -0.379 57.818 58.200 -0.006 0.000 0.907 234 S CB 1.789 64.992 63.200 0.004 0.000 1.081 234 S HN 1.012 nan 8.310 nan 0.000 0.476 235 M N 4.172 123.793 119.600 0.035 0.000 2.053 235 M HA 0.491 4.975 4.480 0.007 0.000 0.297 235 M C -1.850 174.488 176.300 0.063 0.000 0.921 235 M CA -0.672 54.658 55.300 0.050 0.000 0.918 235 M CB 0.283 32.880 32.600 -0.004 0.000 1.499 235 M HN 0.460 nan 8.290 nan 0.000 0.422 236 I N 6.454 127.069 120.570 0.074 0.000 2.301 236 I HA 0.266 4.440 4.170 0.007 0.000 0.292 236 I C -0.094 176.022 176.117 -0.001 0.000 1.046 236 I CA -0.475 60.814 61.300 -0.019 0.000 1.282 236 I CB 0.411 38.338 38.000 -0.122 0.000 1.409 236 I HN 0.623 nan 8.210 nan 0.000 0.484 237 I N 5.690 126.281 120.570 0.035 0.000 2.301 237 I HA 0.297 4.471 4.170 0.007 0.000 0.292 237 I C 1.250 177.417 176.117 0.084 0.000 1.046 237 I CA 0.163 61.555 61.300 0.154 0.000 1.282 237 I CB 0.386 38.486 38.000 0.168 0.000 1.409 237 I HN 0.901 nan 8.210 nan 0.000 0.484 238 G N 4.375 113.263 108.800 0.146 0.000 2.157 238 G HA2 -0.084 3.880 3.960 0.007 0.000 0.239 238 G HA3 -0.084 3.880 3.960 0.007 0.000 0.239 238 G C 0.332 175.197 174.900 -0.058 0.000 0.982 238 G CA -0.140 45.016 45.100 0.093 0.000 0.650 238 G HN 1.153 nan 8.290 nan 0.000 0.527 239 G N -1.221 107.405 108.800 -0.290 0.000 2.489 239 G HA2 0.621 4.585 3.960 0.007 0.000 0.305 239 G HA3 0.621 4.585 3.960 0.007 0.000 0.305 239 G C -1.575 173.085 174.900 -0.401 0.000 1.311 239 G CA -0.443 44.397 45.100 -0.434 0.000 0.813 239 G HN 0.776 nan 8.290 nan 0.000 0.480 240 I N 1.185 121.616 120.570 -0.231 0.000 2.447 240 I HA 0.299 4.473 4.170 0.007 0.000 0.287 240 I C -1.269 174.849 176.117 0.003 0.000 1.023 240 I CA -0.630 60.635 61.300 -0.058 0.000 1.083 240 I CB 2.182 40.164 38.000 -0.031 0.000 1.245 240 I HN 0.369 nan 8.210 nan 0.000 0.434 241 D N 5.839 126.320 120.400 0.136 0.000 2.359 241 D HA 0.145 4.789 4.640 0.007 0.000 0.230 241 D C 0.876 177.205 176.300 0.047 0.000 1.118 241 D CA -0.276 53.806 54.000 0.137 0.000 0.844 241 D CB 0.860 41.760 40.800 0.167 0.000 1.059 241 D HN 0.521 nan 8.370 nan 0.000 0.493 242 H N 1.812 121.017 119.070 0.226 0.000 2.561 242 H HA -0.081 4.479 4.556 0.007 0.000 0.278 242 H C 1.786 176.977 175.328 -0.228 0.000 1.014 242 H CA 0.785 56.858 56.048 0.041 0.000 1.211 242 H CB 0.175 29.939 29.762 0.003 0.000 1.365 242 H HN 0.379 nan 8.280 nan 0.000 0.594 243 S N 0.188 115.861 115.700 -0.045 0.000 2.528 243 S HA 0.044 4.518 4.470 0.007 0.000 0.219 243 S C 1.774 176.282 174.600 -0.154 0.000 0.985 243 S CA -0.091 58.048 58.200 -0.101 0.000 0.914 243 S CB -0.338 62.834 63.200 -0.047 0.000 0.776 243 S HN 0.276 nan 8.310 nan 0.000 0.526 244 L N 0.634 121.723 121.223 -0.223 0.000 2.591 244 L HA 0.316 4.660 4.340 0.007 0.000 0.228 244 L C 0.352 177.116 176.870 -0.176 0.000 1.133 244 L CA -0.191 54.447 54.840 -0.336 0.000 0.880 244 L CB -0.531 41.045 42.059 -0.804 0.000 1.033 244 L HN 0.580 nan 8.230 nan 0.000 0.450 245 Y N -2.459 117.729 120.300 -0.186 0.000 2.655 245 Y HA 0.685 5.239 4.550 0.007 0.000 0.336 245 Y C -0.390 175.528 175.900 0.029 0.000 1.154 245 Y CA -1.599 56.487 58.100 -0.023 0.000 1.055 245 Y CB 0.874 39.400 38.460 0.110 0.000 1.295 245 Y HN -0.096 nan 8.280 nan 0.000 0.465 246 T N -1.086 113.552 114.554 0.141 0.000 2.916 246 T HA 0.803 5.157 4.350 0.007 0.000 0.292 246 T C 0.371 175.182 174.700 0.186 0.000 1.064 246 T CA -0.296 61.828 62.100 0.038 0.000 1.011 246 T CB 1.112 70.001 68.868 0.036 0.000 1.152 246 T HN 2.340 nan 8.240 nan 0.000 0.510 247 G N 1.320 110.190 108.800 0.116 0.000 2.598 247 G HA2 -0.034 3.930 3.960 0.007 0.000 0.244 247 G HA3 -0.034 3.930 3.960 0.007 0.000 0.244 247 G C -0.212 174.838 174.900 0.250 0.000 1.302 247 G CA -0.240 44.960 45.100 0.166 0.000 0.903 247 G HN 1.231 nan 8.290 nan 0.000 0.575 248 S N -0.861 114.980 115.700 0.234 0.000 2.690 248 S HA 0.710 5.184 4.470 0.007 0.000 0.291 248 S C 0.240 174.903 174.600 0.105 0.000 1.138 248 S CA -0.576 57.721 58.200 0.161 0.000 1.013 248 S CB 1.543 64.754 63.200 0.019 0.000 1.053 248 S HN 0.653 nan 8.310 nan 0.000 0.539 249 L N 1.749 122.909 121.223 -0.105 0.000 2.275 249 L HA 0.425 4.769 4.340 0.007 0.000 0.288 249 L C -1.304 175.261 176.870 -0.509 0.000 1.046 249 L CA -0.293 54.350 54.840 -0.329 0.000 0.805 249 L CB 0.685 42.474 42.059 -0.449 0.000 1.193 249 L HN 0.643 nan 8.230 nan 0.000 0.426 250 W N 2.739 123.670 121.300 -0.616 0.000 2.573 250 W HA 0.459 5.123 4.660 0.006 0.000 0.326 250 W C -0.747 175.211 176.519 -0.935 0.000 1.049 250 W CA -0.242 56.596 57.345 -0.845 0.000 1.220 250 W CB 1.203 29.815 29.460 -1.413 0.000 1.373 250 W HN 0.208 nan 8.180 nan 0.000 0.507 251 Y N 1.455 121.584 120.300 -0.285 0.000 2.360 251 Y HA 0.531 5.085 4.550 0.006 0.000 0.337 251 Y C 0.557 176.614 175.900 0.262 0.000 1.039 251 Y CA -0.774 57.309 58.100 -0.028 0.000 1.109 251 Y CB 2.117 40.545 38.460 -0.053 0.000 1.201 251 Y HN 0.144 nan 8.280 nan 0.000 0.458 252 T N 4.724 119.597 114.554 0.531 0.000 2.856 252 T HA 0.515 4.869 4.350 0.007 0.000 0.283 252 T C -2.828 172.055 174.700 0.305 0.000 1.008 252 T CA -2.579 59.809 62.100 0.480 0.000 0.997 252 T CB 1.094 70.209 68.868 0.413 0.000 0.992 252 T HN 0.252 nan 8.240 nan 0.000 0.454 253 P HA 0.313 nan 4.420 nan 0.000 0.272 253 P C -0.580 176.829 177.300 0.181 0.000 1.223 253 P CA -0.280 62.926 63.100 0.176 0.000 0.784 253 P CB 0.383 32.167 31.700 0.140 0.000 0.923 254 I N 3.297 123.973 120.570 0.177 0.000 2.308 254 I HA 0.166 4.340 4.170 0.007 0.000 0.293 254 I C 1.969 178.186 176.117 0.168 0.000 1.078 254 I CA -0.142 61.285 61.300 0.213 0.000 1.292 254 I CB 0.487 38.640 38.000 0.255 0.000 1.423 254 I HN 0.446 nan 8.210 nan 0.000 0.493 255 R N 5.333 125.943 120.500 0.184 0.000 2.103 255 R HA -0.063 4.281 4.340 0.007 0.000 0.242 255 R C 0.734 177.104 176.300 0.117 0.000 1.142 255 R CA 1.516 57.707 56.100 0.152 0.000 0.960 255 R CB 0.263 30.673 30.300 0.183 0.000 0.858 255 R HN 0.579 nan 8.270 nan 0.000 0.439 256 R N -0.314 120.288 120.500 0.170 0.000 2.604 256 R HA 0.113 4.457 4.340 0.007 0.000 0.270 256 R C -1.633 174.749 176.300 0.137 0.000 1.052 256 R CA -0.479 55.661 56.100 0.067 0.000 0.902 256 R CB 1.622 31.882 30.300 -0.067 0.000 1.233 256 R HN 0.039 nan 8.270 nan 0.000 0.455 257 E N 4.581 124.695 120.200 -0.143 0.000 1.861 257 E HA 0.100 4.454 4.350 0.007 0.000 0.263 257 E C -0.242 176.241 176.600 -0.194 0.000 1.137 257 E CA -0.026 56.037 56.400 -0.562 0.000 0.944 257 E CB 0.308 29.322 29.700 -1.144 0.000 1.092 257 E HN 0.493 nan 8.360 nan 0.000 0.420 258 W N 1.854 123.081 121.300 -0.122 0.000 5.056 258 W HA 0.186 4.849 4.660 0.005 0.000 0.174 258 W C -0.396 176.104 176.519 -0.031 0.000 2.712 258 W CA -0.192 57.124 57.345 -0.048 0.000 2.038 258 W CB -0.358 29.049 29.460 -0.087 0.000 1.247 258 W HN 0.076 nan 8.180 nan 0.000 0.926 259 Y N 0.426 120.513 120.300 -0.354 0.000 2.418 259 Y HA 0.398 4.952 4.550 0.008 0.000 0.327 259 Y C -0.275 175.547 175.900 -0.129 0.000 1.309 259 Y CA -0.718 57.159 58.100 -0.372 0.000 1.423 259 Y CB 0.305 38.376 38.460 -0.649 0.000 1.423 259 Y HN -0.194 nan 8.280 nan 0.000 0.532 260 Y N 1.013 121.500 120.300 0.312 0.000 2.632 260 Y HA 0.127 4.680 4.550 0.006 0.000 0.336 260 Y C 0.326 176.372 175.900 0.242 0.000 1.237 260 Y CA -0.375 57.929 58.100 0.341 0.000 1.595 260 Y CB -0.127 38.557 38.460 0.373 0.000 1.508 260 Y HN 0.417 nan 8.280 nan 0.000 0.480 261 E N 2.741 123.138 120.200 0.329 0.000 2.313 261 E HA 0.468 4.822 4.350 0.007 0.000 0.276 261 E C -0.771 175.981 176.600 0.255 0.000 1.031 261 E CA -0.564 55.998 56.400 0.269 0.000 0.857 261 E CB 0.870 30.808 29.700 0.396 0.000 1.040 261 E HN 0.401 nan 8.360 nan 0.000 0.408 262 V N 1.480 121.509 119.914 0.193 0.000 3.158 262 V HA 0.633 4.757 4.120 0.007 0.000 0.311 262 V C -0.513 175.654 176.094 0.122 0.000 1.181 262 V CA -1.032 61.364 62.300 0.160 0.000 1.054 262 V CB 1.645 33.554 31.823 0.143 0.000 1.085 262 V HN 0.645 nan 8.190 nan 0.000 0.446 263 I N 1.642 122.266 120.570 0.090 0.000 2.410 263 I HA 0.481 4.655 4.170 0.007 0.000 0.286 263 I C -0.746 175.384 176.117 0.021 0.000 1.009 263 I CA -0.408 60.938 61.300 0.078 0.000 1.111 263 I CB 1.801 39.855 38.000 0.091 0.000 1.262 263 I HN 0.504 nan 8.210 nan 0.000 0.443 264 I N 6.690 127.278 120.570 0.029 0.000 2.365 264 I HA 0.117 4.291 4.170 0.007 0.000 0.291 264 I C 1.139 177.295 176.117 0.064 0.000 1.004 264 I CA -0.222 61.063 61.300 -0.024 0.000 1.311 264 I CB 1.630 39.597 38.000 -0.056 0.000 1.401 264 I HN 0.489 nan 8.210 nan 0.000 0.491 265 V N 2.806 122.730 119.914 0.017 0.000 3.645 265 V HA 0.401 4.525 4.120 0.007 0.000 0.275 265 V C 0.494 176.618 176.094 0.049 0.000 1.356 265 V CA 0.057 62.395 62.300 0.064 0.000 1.051 265 V CB -0.050 31.784 31.823 0.018 0.000 0.828 265 V HN 0.873 nan 8.190 nan 0.000 0.441 266 R N -0.311 120.146 120.500 -0.072 0.000 2.634 266 R HA 0.677 5.021 4.340 0.007 0.000 0.263 266 R C -2.490 173.613 176.300 -0.328 0.000 1.060 266 R CA -0.358 55.611 56.100 -0.217 0.000 0.898 266 R CB 2.643 32.577 30.300 -0.610 0.000 1.253 266 R HN 0.059 nan 8.270 nan 0.000 0.461 267 V N 2.800 122.479 119.914 -0.391 0.000 2.638 267 V HA 0.487 4.611 4.120 0.007 0.000 0.306 267 V C -0.834 175.163 176.094 -0.162 0.000 1.052 267 V CA -0.730 61.361 62.300 -0.349 0.000 0.885 267 V CB 2.020 33.461 31.823 -0.636 0.000 0.999 267 V HN 0.800 nan 8.190 nan 0.000 0.424 268 E N 4.453 124.612 120.200 -0.068 0.000 2.288 268 E HA 0.621 4.975 4.350 0.007 0.000 0.268 268 E C -1.539 175.058 176.600 -0.005 0.000 0.885 268 E CA -0.900 55.485 56.400 -0.025 0.000 0.767 268 E CB 2.865 32.581 29.700 0.026 0.000 1.220 268 E HN 0.359 nan 8.360 nan 0.000 0.427 269 I N 2.944 123.518 120.570 0.006 0.000 2.411 269 I HA 0.202 4.376 4.170 0.007 0.000 0.284 269 I C -0.112 176.035 176.117 0.049 0.000 1.012 269 I CA -0.721 60.598 61.300 0.032 0.000 1.119 269 I CB 0.633 38.644 38.000 0.018 0.000 1.261 269 I HN 0.596 nan 8.210 nan 0.000 0.448 270 N N 5.043 123.789 118.700 0.077 0.000 2.727 270 N HA -0.207 4.536 4.740 0.007 0.000 0.249 270 N C 1.216 176.756 175.510 0.049 0.000 1.048 270 N CA 1.384 54.479 53.050 0.075 0.000 0.714 270 N CB -0.732 37.803 38.487 0.079 0.000 0.959 270 N HN 1.119 nan 8.380 nan 0.000 0.544 271 G N -1.169 107.657 108.800 0.043 0.000 2.234 271 G HA2 -0.384 3.580 3.960 0.007 0.000 0.260 271 G HA3 -0.384 3.580 3.960 0.007 0.000 0.260 271 G C -0.049 174.855 174.900 0.006 0.000 0.987 271 G CA 0.657 45.775 45.100 0.030 0.000 0.625 271 G HN 0.681 nan 8.290 nan 0.000 0.532 272 Q N 1.043 120.846 119.800 0.004 0.000 2.294 272 Q HA 0.419 4.763 4.340 0.007 0.000 0.257 272 Q C -0.409 175.575 176.000 -0.026 0.000 0.955 272 Q CA -0.612 55.185 55.803 -0.011 0.000 0.936 272 Q CB 0.559 29.294 28.738 -0.006 0.000 1.188 272 Q HN 0.249 nan 8.270 nan 0.000 0.420 273 D N 3.570 123.944 120.400 -0.045 0.000 2.450 273 D HA -0.092 4.552 4.640 0.007 0.000 0.247 273 D C 0.657 176.943 176.300 -0.024 0.000 1.162 273 D CA 0.034 53.999 54.000 -0.059 0.000 0.879 273 D CB 0.912 41.666 40.800 -0.077 0.000 1.163 273 D HN 0.587 nan 8.370 nan 0.000 0.472 274 L N 4.193 125.415 121.223 -0.002 0.000 2.275 274 L HA -0.006 4.338 4.340 0.007 0.000 0.215 274 L C 1.524 178.428 176.870 0.056 0.000 1.119 274 L CA 1.151 56.014 54.840 0.039 0.000 0.790 274 L CB -0.735 41.376 42.059 0.087 0.000 0.919 274 L HN 0.783 nan 8.230 nan 0.000 0.443 275 K N -0.537 119.894 120.400 0.052 0.000 3.071 275 K HA -0.234 4.090 4.320 0.007 0.000 0.265 275 K C -0.215 176.381 176.600 -0.008 0.000 1.060 275 K CA 0.546 56.841 56.287 0.014 0.000 0.767 275 K CB -0.990 31.501 32.500 -0.014 0.000 1.241 275 K HN 0.357 nan 8.250 nan 0.000 0.486 276 M N 0.343 119.942 119.600 -0.001 0.000 2.528 276 M HA 0.169 4.653 4.480 0.007 0.000 0.318 276 M C 0.280 176.394 176.300 -0.310 0.000 1.195 276 M CA -0.776 54.420 55.300 -0.173 0.000 1.000 276 M CB 0.830 33.276 32.600 -0.257 0.000 1.615 276 M HN 0.038 nan 8.290 nan 0.000 0.469 277 D N 1.286 121.516 120.400 -0.284 0.000 2.434 277 D HA -0.016 4.628 4.640 0.007 0.000 0.252 277 D C 1.113 177.155 176.300 -0.430 0.000 1.185 277 D CA -0.123 53.727 54.000 -0.249 0.000 0.886 277 D CB 0.980 41.674 40.800 -0.177 0.000 1.148 277 D HN 0.860 nan 8.370 nan 0.000 0.483 278 c N 3.764 122.178 118.600 -0.311 0.000 2.409 278 c HA -0.066 4.508 4.570 0.007 0.000 0.288 278 c C 2.235 176.222 174.090 -0.173 0.000 1.395 278 c CA 0.119 56.285 56.329 -0.272 0.000 1.792 278 c CB -0.760 41.771 42.510 0.034 0.000 1.847 278 c HN 0.666 nan 8.230 nan 0.000 0.534 279 K N 0.750 121.075 120.400 -0.125 0.000 2.147 279 K HA -0.108 4.216 4.320 0.007 0.000 0.205 279 K C 2.271 178.857 176.600 -0.023 0.000 1.049 279 K CA 1.453 57.737 56.287 -0.006 0.000 0.936 279 K CB -0.109 32.402 32.500 0.019 0.000 0.722 279 K HN 0.546 nan 8.250 nan 0.000 0.446 280 E N -0.162 119.926 120.200 -0.186 0.000 2.153 280 E HA -0.207 4.147 4.350 0.007 0.000 0.194 280 E C 1.793 178.396 176.600 0.005 0.000 0.988 280 E CA 1.314 57.626 56.400 -0.145 0.000 0.811 280 E CB -0.243 29.297 29.700 -0.266 0.000 0.746 280 E HN 0.564 nan 8.360 nan 0.000 0.466 281 Y N 0.756 121.081 120.300 0.042 0.000 2.421 281 Y HA -0.055 4.498 4.550 0.006 0.000 0.292 281 Y C 1.362 177.285 175.900 0.037 0.000 1.136 281 Y CA 0.317 58.434 58.100 0.029 0.000 1.255 281 Y CB 0.159 38.621 38.460 0.004 0.000 0.991 281 Y HN 0.018 nan 8.280 nan 0.000 0.552 282 N N -0.936 117.883 118.700 0.198 0.000 2.416 282 N HA -0.004 4.740 4.740 0.007 0.000 0.267 282 N C -1.222 174.362 175.510 0.123 0.000 1.294 282 N CA -0.089 53.052 53.050 0.152 0.000 0.891 282 N CB 0.274 38.865 38.487 0.173 0.000 1.238 282 N HN 0.204 nan 8.380 nan 0.000 0.508 283 Y N 2.945 123.194 120.300 -0.085 0.000 2.454 283 Y HA 0.183 4.737 4.550 0.007 0.000 0.345 283 Y C 0.482 176.233 175.900 -0.248 0.000 0.970 283 Y CA -1.134 56.778 58.100 -0.314 0.000 1.204 283 Y CB 0.467 38.729 38.460 -0.329 0.000 1.122 283 Y HN 0.002 nan 8.280 nan 0.000 0.514 284 D N 4.087 124.061 120.400 -0.710 0.000 2.395 284 D HA 0.122 4.766 4.640 0.007 0.000 0.213 284 D C -0.601 175.692 176.300 -0.010 0.000 1.110 284 D CA -0.021 53.645 54.000 -0.557 0.000 0.835 284 D CB 0.110 40.616 40.800 -0.489 0.000 0.965 284 D HN 0.631 nan 8.370 nan 0.000 0.505 285 K N -2.241 118.139 120.400 -0.033 0.000 2.736 285 K HA 0.494 4.818 4.320 0.007 0.000 0.290 285 K C -1.709 174.882 176.600 -0.015 0.000 1.033 285 K CA -0.805 55.520 56.287 0.064 0.000 0.852 285 K CB 0.782 33.323 32.500 0.068 0.000 1.494 285 K HN -0.180 nan 8.250 nan 0.000 0.378 286 S N 1.130 116.846 115.700 0.026 0.000 2.561 286 S HA 0.699 5.173 4.470 0.007 0.000 0.303 286 S C -0.539 174.064 174.600 0.004 0.000 1.110 286 S CA -0.835 57.368 58.200 0.006 0.000 1.034 286 S CB 0.578 63.806 63.200 0.047 0.000 1.010 286 S HN 0.574 nan 8.310 nan 0.000 0.482 287 I N -0.760 119.793 120.570 -0.028 0.000 3.074 287 I HA 0.783 4.957 4.170 0.007 0.000 0.310 287 I C -1.316 174.859 176.117 0.097 0.000 1.153 287 I CA -1.301 60.014 61.300 0.025 0.000 0.993 287 I CB 1.868 39.802 38.000 -0.110 0.000 1.237 287 I HN 0.250 nan 8.210 nan 0.000 0.443 288 V N 2.501 122.536 119.914 0.201 0.000 2.350 288 V HA 0.396 4.520 4.120 0.007 0.000 0.276 288 V C -0.971 175.274 176.094 0.252 0.000 1.028 288 V CA 0.089 62.523 62.300 0.224 0.000 0.860 288 V CB 0.868 32.830 31.823 0.231 0.000 0.990 288 V HN 0.731 nan 8.190 nan 0.000 0.453 289 D N 2.903 123.406 120.400 0.173 0.000 2.421 289 D HA 0.233 4.876 4.640 0.007 0.000 0.254 289 D C 1.041 177.408 176.300 0.111 0.000 1.238 289 D CA -0.125 53.960 54.000 0.142 0.000 0.919 289 D CB 1.901 42.758 40.800 0.094 0.000 1.152 289 D HN 0.473 nan 8.370 nan 0.000 0.552 290 S N 1.290 117.048 115.700 0.096 0.000 2.515 290 S HA 0.027 4.501 4.470 0.007 0.000 0.231 290 S C 1.750 176.382 174.600 0.053 0.000 0.987 290 S CA 0.475 58.720 58.200 0.076 0.000 0.936 290 S CB 0.120 63.339 63.200 0.032 0.000 0.766 290 S HN 0.389 nan 8.310 nan 0.000 0.528 291 G N 0.401 109.220 108.800 0.031 0.000 3.181 291 G HA2 0.353 4.317 3.960 0.007 0.000 0.219 291 G HA3 0.353 4.317 3.960 0.007 0.000 0.219 291 G C -0.071 174.836 174.900 0.011 0.000 1.182 291 G CA -0.073 45.021 45.100 -0.010 0.000 0.791 291 G HN 0.468 nan 8.290 nan 0.000 0.537 292 T N -0.517 114.062 114.554 0.041 0.000 2.921 292 T HA 0.340 4.694 4.350 0.007 0.000 0.297 292 T C 1.126 175.858 174.700 0.054 0.000 1.013 292 T CA -0.430 61.694 62.100 0.039 0.000 0.990 292 T CB 2.063 70.950 68.868 0.033 0.000 1.023 292 T HN -0.045 nan 8.240 nan 0.000 0.447 293 T N 2.988 117.571 114.554 0.047 0.000 2.614 293 T HA -0.037 4.317 4.350 0.007 0.000 0.263 293 T C 1.136 175.866 174.700 0.050 0.000 1.055 293 T CA 1.114 63.248 62.100 0.057 0.000 1.162 293 T CB -0.158 68.736 68.868 0.042 0.000 0.863 293 T HN 0.451 nan 8.240 nan 0.000 0.414 294 N N 1.335 120.047 118.700 0.020 0.000 2.381 294 N HA 0.331 5.075 4.740 0.007 0.000 0.254 294 N C -0.640 174.870 175.510 0.000 0.000 1.264 294 N CA -0.634 52.414 53.050 -0.004 0.000 0.942 294 N CB 0.174 38.634 38.487 -0.045 0.000 1.190 294 N HN 0.120 nan 8.380 nan 0.000 0.495 295 L N 0.954 122.167 121.223 -0.017 0.000 2.278 295 L HA 0.322 4.666 4.340 0.007 0.000 0.287 295 L C -0.249 176.606 176.870 -0.026 0.000 1.072 295 L CA -0.018 54.819 54.840 -0.006 0.000 0.819 295 L CB -0.037 42.018 42.059 -0.007 0.000 1.176 295 L HN 0.354 nan 8.230 nan 0.000 0.435 296 R N 5.915 126.401 120.500 -0.022 0.000 2.460 296 R HA 0.740 5.084 4.340 0.007 0.000 0.303 296 R C -1.245 175.050 176.300 -0.009 0.000 0.968 296 R CA -0.765 55.311 56.100 -0.040 0.000 0.889 296 R CB 1.498 31.760 30.300 -0.064 0.000 1.123 296 R HN 0.619 nan 8.270 nan 0.000 0.455 297 L N 3.103 124.342 121.223 0.026 0.000 2.370 297 L HA 0.520 4.864 4.340 0.007 0.000 0.266 297 L C -2.386 174.531 176.870 0.079 0.000 1.002 297 L CA -2.797 52.092 54.840 0.082 0.000 0.818 297 L CB 2.288 44.452 42.059 0.175 0.000 1.325 297 L HN 0.274 nan 8.230 nan 0.000 0.418 298 P HA -0.029 nan 4.420 nan 0.000 0.265 298 P C 0.292 177.676 177.300 0.140 0.000 1.187 298 P CA 0.026 63.175 63.100 0.080 0.000 0.766 298 P CB 0.665 32.438 31.700 0.123 0.000 0.820 299 K N 3.715 124.182 120.400 0.111 0.000 2.066 299 K HA -0.306 4.018 4.320 0.007 0.000 0.221 299 K C 1.422 178.139 176.600 0.195 0.000 1.056 299 K CA 2.229 58.605 56.287 0.148 0.000 0.950 299 K CB -0.184 32.379 32.500 0.104 0.000 0.726 299 K HN 0.293 nan 8.250 nan 0.000 0.456 300 K N -0.166 120.318 120.400 0.140 0.000 2.147 300 K HA -0.094 4.230 4.320 0.007 0.000 0.205 300 K C 1.995 178.661 176.600 0.109 0.000 1.049 300 K CA 1.379 57.726 56.287 0.100 0.000 0.936 300 K CB 0.065 32.593 32.500 0.048 0.000 0.722 300 K HN 0.043 nan 8.250 nan 0.000 0.446 301 V N 0.789 120.793 119.914 0.151 0.000 2.453 301 V HA -0.198 3.926 4.120 0.007 0.000 0.247 301 V C 1.873 178.063 176.094 0.160 0.000 1.048 301 V CA 1.376 63.781 62.300 0.175 0.000 1.049 301 V CB -0.470 31.497 31.823 0.239 0.000 0.672 301 V HN 0.219 nan 8.190 nan 0.000 0.457 302 F N 1.555 121.541 119.950 0.060 0.000 2.102 302 F HA -0.173 4.359 4.527 0.007 0.000 0.298 302 F C 2.323 178.154 175.800 0.051 0.000 1.105 302 F CA 2.085 60.119 58.000 0.056 0.000 1.239 302 F CB -0.229 38.805 39.000 0.056 0.000 0.991 302 F HN 0.199 nan 8.300 nan 0.000 0.474 303 E N 0.187 120.397 120.200 0.016 0.000 2.077 303 E HA -0.191 4.163 4.350 0.007 0.000 0.193 303 E C 2.367 178.875 176.600 -0.153 0.000 0.989 303 E CA 1.125 57.464 56.400 -0.101 0.000 0.800 303 E CB -0.426 29.295 29.700 0.036 0.000 0.746 303 E HN 0.507 nan 8.360 nan 0.000 0.452 304 A N 1.370 124.146 122.820 -0.074 0.000 1.873 304 A HA -0.070 4.254 4.320 0.007 0.000 0.215 304 A C 2.386 179.906 177.584 -0.106 0.000 1.186 304 A CA 1.575 53.573 52.037 -0.066 0.000 0.616 304 A CB -0.703 18.296 19.000 -0.001 0.000 0.823 304 A HN 0.292 nan 8.150 nan 0.000 0.442 305 A N -0.455 122.300 122.820 -0.109 0.000 1.883 305 A HA -0.051 4.273 4.320 0.007 0.000 0.217 305 A C 2.232 179.698 177.584 -0.198 0.000 1.186 305 A CA 1.942 53.908 52.037 -0.118 0.000 0.624 305 A CB -1.086 17.867 19.000 -0.078 0.000 0.822 305 A HN 0.425 nan 8.150 nan 0.000 0.444 306 V N 0.306 120.001 119.914 -0.364 0.000 2.343 306 V HA -0.287 3.837 4.120 0.007 0.000 0.247 306 V C 2.546 178.358 176.094 -0.470 0.000 1.051 306 V CA 2.437 64.456 62.300 -0.469 0.000 1.036 306 V CB -0.697 30.712 31.823 -0.690 0.000 0.654 306 V HN 0.704 nan 8.190 nan 0.000 0.451 307 K N -0.074 120.120 120.400 -0.343 0.000 2.032 307 K HA -0.218 4.106 4.320 0.007 0.000 0.209 307 K C 2.498 178.965 176.600 -0.221 0.000 1.048 307 K CA 1.881 58.003 56.287 -0.274 0.000 0.927 307 K CB -0.330 32.063 32.500 -0.178 0.000 0.712 307 K HN 0.401 nan 8.250 nan 0.000 0.441 308 S N 0.359 115.962 115.700 -0.162 0.000 2.368 308 S HA -0.064 4.410 4.470 0.007 0.000 0.224 308 S C 1.906 176.456 174.600 -0.084 0.000 1.029 308 S CA 1.039 59.179 58.200 -0.100 0.000 0.988 308 S CB -0.229 62.934 63.200 -0.062 0.000 0.838 308 S HN 0.352 nan 8.310 nan 0.000 0.462 309 I N 1.020 121.528 120.570 -0.103 0.000 2.315 309 I HA -0.161 4.013 4.170 0.007 0.000 0.248 309 I C 2.558 178.642 176.117 -0.054 0.000 1.117 309 I CA 1.151 62.452 61.300 0.001 0.000 1.404 309 I CB -0.249 37.808 38.000 0.095 0.000 1.071 309 I HN 0.263 nan 8.210 nan 0.000 0.419 310 K N 0.910 121.103 120.400 -0.346 0.000 2.026 310 K HA -0.145 4.179 4.320 0.007 0.000 0.208 310 K C 2.306 178.843 176.600 -0.105 0.000 1.048 310 K CA 1.524 57.601 56.287 -0.350 0.000 0.929 310 K CB -0.277 31.867 32.500 -0.593 0.000 0.713 310 K HN 0.296 nan 8.250 nan 0.000 0.439 311 A N 1.519 124.272 122.820 -0.113 0.000 1.908 311 A HA -0.162 4.162 4.320 0.007 0.000 0.218 311 A C 2.367 179.939 177.584 -0.021 0.000 1.181 311 A CA 2.001 54.002 52.037 -0.059 0.000 0.627 311 A CB -0.748 18.215 19.000 -0.062 0.000 0.818 311 A HN 0.356 nan 8.150 nan 0.000 0.445 312 A N -0.005 122.813 122.820 -0.003 0.000 1.933 312 A HA -0.020 4.304 4.320 0.007 0.000 0.218 312 A C 2.173 179.764 177.584 0.011 0.000 1.175 312 A CA 2.013 54.064 52.037 0.023 0.000 0.628 312 A CB -0.675 18.362 19.000 0.063 0.000 0.814 312 A HN 1.077 nan 8.150 nan 0.000 0.444 313 S N -0.097 115.609 115.700 0.010 0.000 2.583 313 S HA 0.103 4.577 4.470 0.007 0.000 0.239 313 S C 1.310 175.933 174.600 0.038 0.000 0.966 313 S CA 0.596 58.763 58.200 -0.055 0.000 0.973 313 S CB -0.461 62.606 63.200 -0.222 0.000 0.794 313 S HN 0.766 nan 8.310 nan 0.000 0.463 314 S N 1.769 117.486 115.700 0.027 0.000 2.493 314 S HA -0.168 4.306 4.470 0.007 0.000 0.243 314 S C 1.810 176.408 174.600 -0.004 0.000 0.991 314 S CA 1.328 59.543 58.200 0.024 0.000 0.957 314 S CB -1.508 61.692 63.200 -0.001 0.000 0.756 314 S HN 0.782 nan 8.310 nan 0.000 0.521 315 T N -1.345 113.199 114.554 -0.018 0.000 3.051 315 T HA 0.151 4.505 4.350 0.007 0.000 0.269 315 T C 0.383 175.044 174.700 -0.064 0.000 1.127 315 T CA 0.388 62.467 62.100 -0.035 0.000 1.107 315 T CB -0.294 68.555 68.868 -0.033 0.000 0.898 315 T HN 0.560 nan 8.240 nan 0.000 0.517 316 E N 0.571 120.717 120.200 -0.089 0.000 2.256 316 E HA 0.487 4.841 4.350 0.007 0.000 0.268 316 E C -1.310 175.037 176.600 -0.421 0.000 0.877 316 E CA -0.965 55.271 56.400 -0.273 0.000 0.757 316 E CB 1.979 31.495 29.700 -0.308 0.000 1.183 316 E HN 0.024 nan 8.360 nan 0.000 0.418 317 K N 2.984 123.113 120.400 -0.451 0.000 2.211 317 K HA 0.377 4.701 4.320 0.007 0.000 0.275 317 K C -1.664 174.639 176.600 -0.495 0.000 1.024 317 K CA -0.106 56.013 56.287 -0.279 0.000 0.887 317 K CB 0.295 32.722 32.500 -0.121 0.000 1.084 317 K HN 0.226 nan 8.250 nan 0.000 0.463 318 F N 5.401 125.441 119.950 0.151 0.000 2.508 318 F HA 0.463 4.994 4.527 0.007 0.000 0.325 318 F C -1.679 174.219 175.800 0.162 0.000 1.090 318 F CA -2.255 55.747 58.000 0.004 0.000 0.945 318 F CB 1.335 40.150 39.000 -0.309 0.000 1.156 318 F HN 0.515 nan 8.300 nan 0.000 0.463 319 P HA 0.019 nan 4.420 nan 0.000 0.269 319 P C -0.031 177.473 177.300 0.339 0.000 1.215 319 P CA -0.064 63.171 63.100 0.224 0.000 0.780 319 P CB 1.124 32.901 31.700 0.128 0.000 0.898 320 D N 2.131 122.716 120.400 0.309 0.000 2.133 320 D HA -0.138 4.506 4.640 0.007 0.000 0.195 320 D C 2.166 178.643 176.300 0.295 0.000 0.997 320 D CA 1.984 56.190 54.000 0.343 0.000 0.840 320 D CB -0.842 40.093 40.800 0.226 0.000 0.947 320 D HN 0.636 nan 8.370 nan 0.000 0.452 321 G N 0.156 109.085 108.800 0.214 0.000 2.462 321 G HA2 -0.280 3.684 3.960 0.007 0.000 0.220 321 G HA3 -0.280 3.684 3.960 0.007 0.000 0.220 321 G C 1.408 176.414 174.900 0.176 0.000 1.121 321 G CA 0.364 45.568 45.100 0.174 0.000 0.758 321 G HN 0.254 nan 8.290 nan 0.000 0.559 322 F N 0.265 120.219 119.950 0.006 0.000 2.128 322 F HA 0.061 4.592 4.527 0.007 0.000 0.295 322 F C 2.198 177.917 175.800 -0.134 0.000 1.100 322 F CA 0.913 58.825 58.000 -0.147 0.000 1.260 322 F CB -0.384 38.388 39.000 -0.380 0.000 1.009 322 F HN 0.211 nan 8.300 nan 0.000 0.476 323 W N 0.510 121.756 121.300 -0.091 0.000 2.525 323 W HA 0.008 4.672 4.660 0.006 0.000 0.259 323 W C 1.800 178.411 176.519 0.154 0.000 1.253 323 W CA 0.330 57.546 57.345 -0.215 0.000 1.262 323 W CB -0.405 28.997 29.460 -0.096 0.000 1.122 323 W HN 0.004 nan 8.180 nan 0.000 0.607 324 L N 0.310 121.723 121.223 0.315 0.000 2.591 324 L HA 0.228 4.572 4.340 0.007 0.000 0.228 324 L C 1.895 178.879 176.870 0.190 0.000 1.133 324 L CA 0.705 55.712 54.840 0.277 0.000 0.880 324 L CB -0.843 41.335 42.059 0.198 0.000 1.033 324 L HN 0.255 nan 8.230 nan 0.000 0.450 325 G N 0.340 109.234 108.800 0.156 0.000 2.155 325 G HA2 -0.304 3.660 3.960 0.007 0.000 0.257 325 G HA3 -0.304 3.660 3.960 0.007 0.000 0.257 325 G C 0.704 175.644 174.900 0.067 0.000 0.983 325 G CA 0.735 45.889 45.100 0.091 0.000 0.676 325 G HN 0.487 nan 8.290 nan 0.000 0.528 326 E N -0.447 119.801 120.200 0.080 0.000 2.162 326 E HA 0.088 4.442 4.350 0.007 0.000 0.193 326 E C 1.442 178.092 176.600 0.084 0.000 0.953 326 E CA 0.912 57.357 56.400 0.076 0.000 0.849 326 E CB 0.062 29.810 29.700 0.080 0.000 0.810 326 E HN 0.829 nan 8.360 nan 0.000 0.470 327 Q N 1.368 121.233 119.800 0.109 0.000 2.306 327 Q HA 0.443 4.787 4.340 0.007 0.000 0.265 327 Q C -0.532 175.573 176.000 0.175 0.000 1.022 327 Q CA -1.113 54.760 55.803 0.117 0.000 0.853 327 Q CB 1.475 30.275 28.738 0.103 0.000 1.327 327 Q HN -0.030 nan 8.270 nan 0.000 0.449 328 L N 0.357 121.656 121.223 0.126 0.000 2.456 328 L HA 0.734 5.078 4.340 0.007 0.000 0.257 328 L C -0.178 176.722 176.870 0.050 0.000 1.162 328 L CA -0.769 54.155 54.840 0.139 0.000 0.808 328 L CB 0.694 42.797 42.059 0.073 0.000 1.136 328 L HN 0.554 nan 8.230 nan 0.000 0.466 329 V N -2.395 117.500 119.914 -0.033 0.000 2.735 329 V HA 0.840 4.964 4.120 0.007 0.000 0.310 329 V C -0.400 175.474 176.094 -0.366 0.000 1.061 329 V CA -0.593 61.511 62.300 -0.327 0.000 0.913 329 V CB 1.051 32.477 31.823 -0.663 0.000 1.005 329 V HN 1.065 nan 8.190 nan 0.000 0.428 330 c N 3.268 121.573 118.600 -0.491 0.000 2.707 330 c HA 0.820 5.394 4.570 0.007 0.000 0.313 330 c C -0.784 173.030 174.090 -0.461 0.000 1.209 330 c CA -0.421 55.724 56.329 -0.307 0.000 1.635 330 c CB 1.700 44.123 42.510 -0.144 0.000 2.206 330 c HN 0.989 nan 8.230 nan 0.000 0.485 331 W N 0.668 121.986 121.300 0.031 0.000 2.962 331 W HA 0.419 5.083 4.660 0.006 0.000 0.341 331 W C -0.239 176.286 176.519 0.009 0.000 1.155 331 W CA -0.451 56.903 57.345 0.015 0.000 1.165 331 W CB 1.203 30.668 29.460 0.008 0.000 1.435 331 W HN 0.705 nan 8.180 nan 0.000 0.546 332 Q N 1.500 121.444 119.800 0.240 0.000 2.349 332 Q HA 0.284 4.627 4.340 0.007 0.000 0.287 332 Q C 0.413 176.493 176.000 0.134 0.000 1.044 332 Q CA 0.136 56.020 55.803 0.135 0.000 0.918 332 Q CB 0.881 29.680 28.738 0.101 0.000 1.242 332 Q HN 0.460 nan 8.270 nan 0.000 0.405 333 A N 3.221 126.095 122.820 0.090 0.000 2.592 333 A HA 0.226 4.550 4.320 0.007 0.000 0.250 333 A C 1.245 178.875 177.584 0.077 0.000 1.017 333 A CA 0.938 53.021 52.037 0.077 0.000 0.794 333 A CB -1.040 17.985 19.000 0.041 0.000 0.917 333 A HN 1.379 nan 8.150 nan 0.000 0.515 334 G N 1.799 110.657 108.800 0.096 0.000 2.179 334 G HA2 -0.268 3.695 3.960 0.007 0.000 0.260 334 G HA3 -0.268 3.695 3.960 0.007 0.000 0.260 334 G C 0.894 175.835 174.900 0.068 0.000 0.977 334 G CA 1.270 46.424 45.100 0.090 0.000 0.641 334 G HN 2.210 nan 8.290 nan 0.000 0.533 335 T N -1.337 113.246 114.554 0.047 0.000 3.145 335 T HA 0.404 4.757 4.350 0.007 0.000 0.255 335 T C 0.901 175.449 174.700 -0.253 0.000 1.039 335 T CA 0.908 62.992 62.100 -0.028 0.000 0.928 335 T CB 0.175 69.063 68.868 0.033 0.000 1.029 335 T HN 0.392 nan 8.240 nan 0.000 0.554 336 T N 6.013 120.342 114.554 -0.375 0.000 2.822 336 T HA 0.127 4.480 4.350 0.007 0.000 0.288 336 T C -2.047 171.998 174.700 -1.091 0.000 0.991 336 T CA -0.495 60.964 62.100 -1.068 0.000 1.176 336 T CB 0.605 68.716 68.868 -1.261 0.000 0.951 336 T HN 0.278 nan 8.240 nan 0.000 0.526 337 P HA 0.102 nan 4.420 nan 0.000 0.220 337 P C 0.324 177.465 177.300 -0.265 0.000 1.806 337 P CA -0.359 62.431 63.100 -0.517 0.000 0.976 337 P CB -0.316 31.153 31.700 -0.385 0.000 1.952 338 W N 2.249 123.474 121.300 -0.126 0.000 2.305 338 W HA -0.308 4.356 4.660 0.006 0.000 0.308 338 W C 2.187 178.766 176.519 0.101 0.000 1.226 338 W CA 1.642 58.972 57.345 -0.025 0.000 1.253 338 W CB -1.523 27.904 29.460 -0.055 0.000 1.146 338 W HN 0.295 nan 8.180 nan 0.000 0.507 339 N N 1.630 120.493 118.700 0.273 0.000 2.348 339 N HA -0.215 4.529 4.740 0.007 0.000 0.185 339 N C 1.418 176.999 175.510 0.117 0.000 1.019 339 N CA 2.132 55.283 53.050 0.168 0.000 0.880 339 N CB -1.079 37.448 38.487 0.065 0.000 0.965 339 N HN 0.447 nan 8.380 nan 0.000 0.437 340 I N -4.247 116.369 120.570 0.075 0.000 3.059 340 I HA 0.224 4.398 4.170 0.007 0.000 0.270 340 I C -0.393 175.689 176.117 -0.058 0.000 1.238 340 I CA -0.130 61.152 61.300 -0.030 0.000 1.478 340 I CB -0.258 37.667 38.000 -0.125 0.000 1.097 340 I HN -0.159 nan 8.210 nan 0.000 0.455 341 F N 3.978 124.023 119.950 0.159 0.000 2.384 341 F HA 0.509 5.040 4.527 0.007 0.000 0.338 341 F C -1.950 174.002 175.800 0.253 0.000 1.103 341 F CA -2.554 55.595 58.000 0.250 0.000 1.157 341 F CB 0.514 39.671 39.000 0.260 0.000 1.167 341 F HN -0.108 nan 8.300 nan 0.000 0.529 342 P HA 0.226 nan 4.420 nan 0.000 0.279 342 P C -0.842 176.697 177.300 0.398 0.000 1.252 342 P CA -0.306 62.993 63.100 0.332 0.000 0.811 342 P CB 1.697 33.542 31.700 0.242 0.000 1.035 343 V N -0.089 119.987 119.914 0.270 0.000 2.904 343 V HA 0.504 4.628 4.120 0.007 0.000 0.305 343 V C 0.121 176.346 176.094 0.218 0.000 1.067 343 V CA -0.595 61.860 62.300 0.259 0.000 1.044 343 V CB 0.438 32.358 31.823 0.162 0.000 1.050 343 V HN 0.311 nan 8.190 nan 0.000 0.475 344 I N 2.429 123.123 120.570 0.207 0.000 2.436 344 I HA 0.460 4.634 4.170 0.007 0.000 0.289 344 I C -0.151 175.999 176.117 0.055 0.000 1.010 344 I CA -0.174 61.189 61.300 0.105 0.000 1.098 344 I CB 1.991 40.033 38.000 0.070 0.000 1.266 344 I HN 0.690 nan 8.210 nan 0.000 0.434 345 S N 7.082 122.784 115.700 0.002 0.000 2.449 345 S HA 0.638 5.112 4.470 0.007 0.000 0.310 345 S C -0.452 174.088 174.600 -0.100 0.000 1.096 345 S CA -0.605 57.553 58.200 -0.070 0.000 1.095 345 S CB 1.346 64.503 63.200 -0.073 0.000 1.007 345 S HN 0.357 nan 8.310 nan 0.000 0.474 346 L N 3.755 124.849 121.223 -0.215 0.000 2.298 346 L HA 0.486 4.830 4.340 0.007 0.000 0.284 346 L C -1.304 175.353 176.870 -0.356 0.000 1.013 346 L CA -0.787 53.906 54.840 -0.245 0.000 0.824 346 L CB 0.730 42.616 42.059 -0.288 0.000 1.221 346 L HN 0.601 nan 8.230 nan 0.000 0.418 347 Y N 3.944 123.993 120.300 -0.419 0.000 2.313 347 Y HA 0.508 5.062 4.550 0.006 0.000 0.332 347 Y C 0.124 175.731 175.900 -0.487 0.000 1.071 347 Y CA -0.277 57.545 58.100 -0.465 0.000 1.169 347 Y CB 1.117 39.351 38.460 -0.376 0.000 1.192 347 Y HN 0.369 nan 8.280 nan 0.000 0.487 348 L N 3.819 124.669 121.223 -0.622 0.000 2.333 348 L HA 0.495 4.839 4.340 0.007 0.000 0.269 348 L C -0.016 176.626 176.870 -0.380 0.000 1.010 348 L CA -1.128 53.375 54.840 -0.562 0.000 0.818 348 L CB 1.809 43.369 42.059 -0.832 0.000 1.306 348 L HN 0.593 nan 8.230 nan 0.000 0.430 349 M N 1.264 120.797 119.600 -0.112 0.000 2.251 349 M HA 0.182 4.665 4.480 0.007 0.000 0.343 349 M C 0.483 176.890 176.300 0.179 0.000 1.245 349 M CA 0.372 55.698 55.300 0.044 0.000 1.061 349 M CB 0.616 33.264 32.600 0.079 0.000 1.723 349 M HN 0.733 nan 8.290 nan 0.000 0.449 350 G N 3.157 112.116 108.800 0.265 0.000 2.535 350 G HA2 0.225 4.189 3.960 0.007 0.000 0.303 350 G HA3 0.225 4.189 3.960 0.007 0.000 0.303 350 G C 0.063 175.138 174.900 0.292 0.000 1.237 350 G CA -0.422 44.933 45.100 0.425 0.000 0.986 350 G HN 0.889 nan 8.290 nan 0.000 0.494 351 E N -1.504 118.859 120.200 0.270 0.000 2.299 351 E HA 0.032 4.386 4.350 0.007 0.000 0.193 351 E C 0.457 177.132 176.600 0.125 0.000 0.998 351 E CA 0.156 56.657 56.400 0.167 0.000 0.851 351 E CB 0.422 30.192 29.700 0.118 0.000 0.795 351 E HN 0.092 nan 8.360 nan 0.000 0.492 352 V N 2.109 122.110 119.914 0.145 0.000 2.567 352 V HA 0.067 4.191 4.120 0.007 0.000 0.289 352 V C 0.419 176.580 176.094 0.112 0.000 1.049 352 V CA -0.497 61.870 62.300 0.110 0.000 0.969 352 V CB 1.619 33.508 31.823 0.111 0.000 0.995 352 V HN 0.076 nan 8.190 nan 0.000 0.471 353 T N 4.919 119.523 114.554 0.083 0.000 2.933 353 T HA -0.008 4.346 4.350 0.007 0.000 0.306 353 T C 0.945 175.695 174.700 0.082 0.000 1.045 353 T CA 0.309 62.454 62.100 0.074 0.000 1.143 353 T CB -0.260 68.641 68.868 0.055 0.000 1.003 353 T HN 0.839 nan 8.240 nan 0.000 0.540 354 N N 0.799 119.547 118.700 0.080 0.000 2.693 354 N HA -0.183 4.561 4.740 0.007 0.000 0.249 354 N C -0.122 175.453 175.510 0.109 0.000 1.119 354 N CA 1.009 54.108 53.050 0.082 0.000 0.717 354 N CB -0.747 37.779 38.487 0.065 0.000 1.071 354 N HN 0.863 nan 8.380 nan 0.000 0.555 355 Q N 0.416 120.298 119.800 0.137 0.000 2.337 355 Q HA 0.570 4.914 4.340 0.007 0.000 0.270 355 Q C -0.607 175.529 176.000 0.225 0.000 1.043 355 Q CA -0.553 55.359 55.803 0.182 0.000 0.794 355 Q CB 1.553 30.409 28.738 0.196 0.000 1.281 355 Q HN 0.280 nan 8.270 nan 0.000 0.446 356 S N 2.560 118.414 115.700 0.256 0.000 2.704 356 S HA 0.891 5.365 4.470 0.007 0.000 0.296 356 S C -0.846 173.946 174.600 0.321 0.000 1.138 356 S CA -0.693 57.656 58.200 0.249 0.000 0.875 356 S CB 1.209 64.516 63.200 0.178 0.000 1.151 356 S HN 0.638 nan 8.310 nan 0.000 0.500 357 F N -1.353 118.618 119.950 0.036 0.000 2.664 357 F HA 0.877 5.407 4.527 0.006 0.000 0.317 357 F C -0.782 174.816 175.800 -0.337 0.000 1.108 357 F CA -1.269 56.601 58.000 -0.217 0.000 0.957 357 F CB 1.341 39.973 39.000 -0.613 0.000 1.365 357 F HN 0.971 nan 8.300 nan 0.000 0.475 358 R N 1.936 122.204 120.500 -0.387 0.000 2.795 358 R HA 0.856 5.200 4.340 0.007 0.000 0.275 358 R C -1.599 174.446 176.300 -0.424 0.000 0.981 358 R CA -0.971 54.675 56.100 -0.756 0.000 0.917 358 R CB 2.587 32.064 30.300 -1.373 0.000 1.202 358 R HN 1.015 nan 8.270 nan 0.000 0.469 359 I N -0.913 119.363 120.570 -0.490 0.000 2.465 359 I HA 0.532 4.706 4.170 0.007 0.000 0.291 359 I C -1.135 174.893 176.117 -0.148 0.000 1.014 359 I CA -0.718 60.365 61.300 -0.362 0.000 1.093 359 I CB 2.620 40.093 38.000 -0.879 0.000 1.267 359 I HN 0.513 nan 8.210 nan 0.000 0.431 360 T N 7.476 122.094 114.554 0.106 0.000 2.812 360 T HA 0.615 4.969 4.350 0.007 0.000 0.282 360 T C -0.126 174.713 174.700 0.232 0.000 0.990 360 T CA -0.445 61.724 62.100 0.115 0.000 0.960 360 T CB 1.415 70.310 68.868 0.046 0.000 0.948 360 T HN 0.651 nan 8.240 nan 0.000 0.438 361 I N 1.054 121.752 120.570 0.213 0.000 2.648 361 I HA 0.722 4.896 4.170 0.007 0.000 0.304 361 I C -0.864 175.354 176.117 0.169 0.000 1.009 361 I CA -1.299 60.108 61.300 0.179 0.000 1.114 361 I CB 1.233 39.385 38.000 0.252 0.000 1.293 361 I HN 0.422 nan 8.210 nan 0.000 0.449 362 L N 3.461 124.726 121.223 0.069 0.000 2.376 362 L HA 0.533 4.877 4.340 0.007 0.000 0.267 362 L C -1.529 175.201 176.870 -0.235 0.000 1.035 362 L CA -1.751 53.092 54.840 0.004 0.000 0.800 362 L CB 1.142 43.163 42.059 -0.064 0.000 1.290 362 L HN 0.440 nan 8.230 nan 0.000 0.462 363 P HA -0.127 nan 4.420 nan 0.000 0.223 363 P C 0.884 177.865 177.300 -0.531 0.000 1.151 363 P CA 1.019 63.502 63.100 -1.028 0.000 0.787 363 P CB 0.319 31.788 31.700 -0.383 0.000 0.788 364 Q N -0.464 119.038 119.800 -0.498 0.000 2.364 364 Q HA -0.149 4.195 4.340 0.007 0.000 0.209 364 Q C 2.178 178.034 176.000 -0.240 0.000 0.977 364 Q CA 1.446 56.895 55.803 -0.590 0.000 0.885 364 Q CB -0.384 27.898 28.738 -0.760 0.000 0.941 364 Q HN 0.292 nan 8.270 nan 0.000 0.464 365 Q N -1.714 117.973 119.800 -0.189 0.000 2.200 365 Q HA -0.027 4.317 4.340 0.007 0.000 0.197 365 Q C 1.277 177.301 176.000 0.040 0.000 0.953 365 Q CA 0.942 56.721 55.803 -0.039 0.000 0.851 365 Q CB -0.005 28.746 28.738 0.021 0.000 0.938 365 Q HN 0.661 nan 8.270 nan 0.000 0.488 366 Y N -1.202 119.123 120.300 0.042 0.000 2.529 366 Y HA 0.360 4.914 4.550 0.006 0.000 0.290 366 Y C -0.183 175.726 175.900 0.015 0.000 1.177 366 Y CA -0.183 57.921 58.100 0.008 0.000 1.305 366 Y CB -0.136 38.322 38.460 -0.003 0.000 1.047 366 Y HN -0.157 nan 8.280 nan 0.000 0.522 367 L N 2.990 124.225 121.223 0.020 0.000 2.276 367 L HA 0.437 4.781 4.340 0.007 0.000 0.286 367 L C -0.020 177.001 176.870 0.252 0.000 1.024 367 L CA -0.680 54.234 54.840 0.124 0.000 0.826 367 L CB 1.432 43.422 42.059 -0.115 0.000 1.211 367 L HN 0.088 nan 8.230 nan 0.000 0.422 368 R N 5.192 125.855 120.500 0.272 0.000 2.234 368 R HA 0.343 4.687 4.340 0.007 0.000 0.324 368 R C -2.429 174.050 176.300 0.299 0.000 1.054 368 R CA -1.509 54.739 56.100 0.246 0.000 0.912 368 R CB 1.030 31.416 30.300 0.142 0.000 1.030 368 R HN 0.230 nan 8.270 nan 0.000 0.455 369 P HA -0.047 nan 4.420 nan 0.000 0.267 369 P C -1.131 176.162 177.300 -0.011 0.000 1.205 369 P CA -0.074 63.050 63.100 0.039 0.000 0.765 369 P CB 0.910 32.650 31.700 0.067 0.000 0.828 370 V N -0.101 119.764 119.914 -0.083 0.000 3.114 370 V HA 0.630 4.754 4.120 0.007 0.000 0.308 370 V C -0.461 175.597 176.094 -0.059 0.000 1.168 370 V CA -1.390 60.888 62.300 -0.037 0.000 1.015 370 V CB 2.134 33.958 31.823 0.002 0.000 1.050 370 V HN 0.213 nan 8.190 nan 0.000 0.433 371 E N 1.665 121.847 120.200 -0.030 0.000 2.313 371 E HA 0.310 4.664 4.350 0.007 0.000 0.276 371 E C -0.428 176.155 176.600 -0.028 0.000 1.031 371 E CA 0.058 56.442 56.400 -0.027 0.000 0.857 371 E CB 1.114 30.806 29.700 -0.013 0.000 1.040 371 E HN 0.926 nan 8.360 nan 0.000 0.408 372 D N 2.426 122.807 120.400 -0.032 0.000 2.423 372 D HA -0.053 4.591 4.640 0.007 0.000 0.238 372 D C 0.795 177.084 176.300 -0.020 0.000 1.142 372 D CA -0.038 53.945 54.000 -0.029 0.000 0.884 372 D CB 1.039 41.821 40.800 -0.030 0.000 1.199 372 D HN 0.264 nan 8.370 nan 0.000 0.438 373 V N 2.832 122.736 119.914 -0.017 0.000 2.688 373 V HA -0.169 3.955 4.120 0.007 0.000 0.256 373 V C 1.809 177.896 176.094 -0.012 0.000 1.084 373 V CA 2.138 64.431 62.300 -0.012 0.000 1.103 373 V CB -0.896 30.922 31.823 -0.009 0.000 0.688 373 V HN 0.690 nan 8.190 nan 0.000 0.480 374 A N -0.551 122.260 122.820 -0.015 0.000 2.465 374 A HA 0.279 4.603 4.320 0.007 0.000 0.255 374 A C 1.441 179.017 177.584 -0.013 0.000 1.274 374 A CA 0.774 52.803 52.037 -0.013 0.000 0.920 374 A CB -0.481 18.511 19.000 -0.014 0.000 1.033 374 A HN 0.868 nan 8.150 nan 0.000 0.516 375 T N -1.200 113.346 114.554 -0.014 0.000 3.830 375 T HA -0.274 4.080 4.350 0.007 0.000 0.351 375 T C 0.680 175.373 174.700 -0.011 0.000 0.758 375 T CA 0.887 62.980 62.100 -0.012 0.000 1.857 375 T CB -2.982 65.880 68.868 -0.010 0.000 1.864 375 T HN 1.634 nan 8.240 nan 0.000 0.772 376 S N 0.272 115.965 115.700 -0.012 0.000 2.618 376 S HA 0.208 4.682 4.470 0.007 0.000 0.254 376 S C 1.058 175.653 174.600 -0.008 0.000 1.284 376 S CA -0.208 57.986 58.200 -0.010 0.000 0.975 376 S CB 0.407 63.601 63.200 -0.010 0.000 1.022 376 S HN 0.633 nan 8.310 nan 0.000 0.571 377 Q N 0.179 119.977 119.800 -0.003 0.000 2.246 377 Q HA 0.207 4.551 4.340 0.007 0.000 0.202 377 Q C -0.760 175.248 176.000 0.012 0.000 0.883 377 Q CA -0.178 55.626 55.803 0.000 0.000 0.952 377 Q CB -0.036 28.702 28.738 0.000 0.000 1.078 377 Q HN 0.551 nan 8.270 nan 0.000 0.493 378 D N 1.323 121.730 120.400 0.012 0.000 2.344 378 D HA 0.092 4.736 4.640 0.007 0.000 0.244 378 D C -0.488 175.829 176.300 0.027 0.000 1.134 378 D CA 0.153 54.172 54.000 0.033 0.000 0.930 378 D CB 0.820 41.629 40.800 0.015 0.000 1.175 378 D HN -0.084 nan 8.370 nan 0.000 0.437 379 D N 0.667 121.116 120.400 0.080 0.000 2.329 379 D HA 0.265 4.909 4.640 0.007 0.000 0.232 379 D C -0.431 175.856 176.300 -0.023 0.000 1.088 379 D CA -0.182 53.836 54.000 0.029 0.000 0.835 379 D CB 0.613 41.521 40.800 0.180 0.000 1.078 379 D HN 0.177 nan 8.370 nan 0.000 0.495 380 c N 2.611 121.034 118.600 -0.296 0.000 2.562 380 c HA 0.734 5.307 4.570 0.007 0.000 0.332 380 c C -0.661 173.103 174.090 -0.543 0.000 1.201 380 c CA -0.774 55.416 56.329 -0.231 0.000 1.803 380 c CB 0.384 42.831 42.510 -0.106 0.000 2.328 380 c HN 0.557 nan 8.230 nan 0.000 0.500 381 Y N -0.620 119.757 120.300 0.129 0.000 2.670 381 Y HA 0.587 5.141 4.550 0.006 0.000 0.334 381 Y C -0.190 175.828 175.900 0.196 0.000 1.185 381 Y CA -1.084 57.115 58.100 0.166 0.000 1.053 381 Y CB 1.143 39.725 38.460 0.204 0.000 1.298 381 Y HN 0.444 nan 8.280 nan 0.000 0.459 382 K N 0.714 121.330 120.400 0.359 0.000 2.318 382 K HA 0.427 4.751 4.320 0.007 0.000 0.249 382 K C -1.631 175.112 176.600 0.237 0.000 0.942 382 K CA -0.980 55.470 56.287 0.271 0.000 0.808 382 K CB 2.140 34.730 32.500 0.150 0.000 1.189 382 K HN 0.528 nan 8.250 nan 0.000 0.428 383 F N 2.034 121.861 119.950 -0.205 0.000 2.502 383 F HA 0.160 4.692 4.527 0.007 0.000 0.371 383 F C 0.449 176.210 175.800 -0.064 0.000 1.083 383 F CA -0.589 57.218 58.000 -0.321 0.000 1.174 383 F CB 0.443 38.874 39.000 -0.950 0.000 1.096 383 F HN 0.608 nan 8.300 nan 0.000 0.545 384 A N 8.065 130.738 122.820 -0.246 0.000 2.734 384 A HA 0.406 4.730 4.320 0.007 0.000 0.279 384 A C 0.051 177.434 177.584 -0.334 0.000 1.386 384 A CA -0.177 51.743 52.037 -0.195 0.000 0.987 384 A CB -1.186 17.802 19.000 -0.020 0.000 1.041 384 A HN 0.620 nan 8.150 nan 0.000 0.569 385 I N 0.879 121.032 120.570 -0.695 0.000 2.466 385 I HA 0.407 4.581 4.170 0.007 0.000 0.289 385 I C -0.204 175.849 176.117 -0.106 0.000 1.026 385 I CA -0.389 60.642 61.300 -0.447 0.000 1.078 385 I CB 2.409 40.032 38.000 -0.628 0.000 1.249 385 I HN 0.293 nan 8.210 nan 0.000 0.429 386 S N 4.080 119.739 115.700 -0.067 0.000 2.651 386 S HA 0.546 5.020 4.470 0.007 0.000 0.279 386 S C -0.960 173.284 174.600 -0.593 0.000 1.148 386 S CA -1.031 56.973 58.200 -0.326 0.000 0.837 386 S CB 1.870 64.939 63.200 -0.219 0.000 1.138 386 S HN 0.644 nan 8.310 nan 0.000 0.478 387 Q N 0.390 119.542 119.800 -1.081 0.000 2.312 387 Q HA 0.731 5.074 4.340 0.007 0.000 0.236 387 Q C -0.308 175.519 176.000 -0.287 0.000 0.965 387 Q CA -0.609 54.799 55.803 -0.659 0.000 0.894 387 Q CB 1.135 29.478 28.738 -0.658 0.000 1.225 387 Q HN 0.650 nan 8.270 nan 0.000 0.478 388 S N -0.003 115.604 115.700 -0.156 0.000 2.599 388 S HA 0.463 4.937 4.470 0.007 0.000 0.287 388 S C -0.316 174.227 174.600 -0.094 0.000 1.105 388 S CA -0.198 57.933 58.200 -0.115 0.000 0.899 388 S CB 1.745 64.884 63.200 -0.103 0.000 1.100 388 S HN 0.782 nan 8.310 nan 0.000 0.482 389 S N 0.287 115.926 115.700 -0.102 0.000 2.701 389 S HA 0.172 4.646 4.470 0.007 0.000 0.242 389 S C 0.560 175.058 174.600 -0.171 0.000 1.025 389 S CA 0.364 58.499 58.200 -0.109 0.000 1.016 389 S CB -0.113 63.048 63.200 -0.066 0.000 0.977 389 S HN 0.934 nan 8.310 nan 0.000 0.546 390 T N -1.578 112.871 114.554 -0.175 0.000 3.339 390 T HA 0.633 4.987 4.350 0.007 0.000 0.292 390 T C 0.825 175.381 174.700 -0.241 0.000 1.012 390 T CA 0.038 62.015 62.100 -0.205 0.000 0.937 390 T CB 0.040 68.814 68.868 -0.156 0.000 1.164 390 T HN 1.303 nan 8.240 nan 0.000 0.509 391 G N 1.083 109.733 108.800 -0.250 0.000 2.710 391 G HA2 -0.043 3.921 3.960 0.007 0.000 0.668 391 G HA3 -0.043 3.921 3.960 0.007 0.000 0.668 391 G C -0.454 174.373 174.900 -0.121 0.000 1.320 391 G CA -0.659 44.322 45.100 -0.199 0.000 0.860 391 G HN 0.492 nan 8.290 nan 0.000 0.538 392 T N 0.018 114.529 114.554 -0.071 0.000 2.884 392 T HA 0.498 4.852 4.350 0.007 0.000 0.298 392 T C 0.305 174.969 174.700 -0.061 0.000 0.998 392 T CA 0.153 62.231 62.100 -0.037 0.000 1.124 392 T CB 1.336 70.206 68.868 0.003 0.000 0.931 392 T HN 1.135 nan 8.240 nan 0.000 0.531 393 V N 5.090 124.977 119.914 -0.044 0.000 2.409 393 V HA 0.305 4.429 4.120 0.007 0.000 0.290 393 V C -0.047 176.051 176.094 0.007 0.000 1.017 393 V CA -0.673 61.606 62.300 -0.034 0.000 0.841 393 V CB 1.412 33.207 31.823 -0.046 0.000 1.003 393 V HN 0.902 nan 8.190 nan 0.000 0.426 394 M N 4.605 124.228 119.600 0.038 0.000 2.725 394 M HA 0.348 4.832 4.480 0.007 0.000 0.322 394 M C 1.053 177.410 176.300 0.095 0.000 1.393 394 M CA 0.122 55.464 55.300 0.071 0.000 1.452 394 M CB 0.441 33.099 32.600 0.096 0.000 1.242 394 M HN 0.783 nan 8.290 nan 0.000 0.487 395 G N 1.033 109.880 108.800 0.078 0.000 2.570 395 G HA2 0.396 4.360 3.960 0.007 0.000 0.276 395 G HA3 0.396 4.360 3.960 0.007 0.000 0.276 395 G C 0.917 175.887 174.900 0.116 0.000 1.346 395 G CA 0.017 45.169 45.100 0.087 0.000 1.034 395 G HN 0.738 nan 8.290 nan 0.000 0.512 396 A N -1.083 121.811 122.820 0.123 0.000 1.940 396 A HA -0.071 4.253 4.320 0.007 0.000 0.219 396 A C 2.602 180.277 177.584 0.152 0.000 1.176 396 A CA 3.069 55.200 52.037 0.156 0.000 0.631 396 A CB -0.981 18.154 19.000 0.224 0.000 0.814 396 A HN 1.364 nan 8.150 nan 0.000 0.446 397 V N -2.219 117.774 119.914 0.132 0.000 2.594 397 V HA -0.173 3.951 4.120 0.007 0.000 0.253 397 V C 2.054 178.229 176.094 0.136 0.000 1.069 397 V CA 1.689 64.062 62.300 0.123 0.000 1.082 397 V CB -0.856 31.029 31.823 0.104 0.000 0.680 397 V HN 0.410 nan 8.190 nan 0.000 0.469 398 I N -0.137 120.530 120.570 0.161 0.000 2.400 398 I HA -0.033 4.141 4.170 0.007 0.000 0.248 398 I C 2.658 178.967 176.117 0.320 0.000 1.109 398 I CA 1.621 63.063 61.300 0.236 0.000 1.425 398 I CB -0.996 37.131 38.000 0.212 0.000 1.094 398 I HN 0.313 nan 8.210 nan 0.000 0.425 399 M N 0.186 119.933 119.600 0.246 0.000 2.279 399 M HA -0.195 4.289 4.480 0.007 0.000 0.264 399 M C 1.897 178.292 176.300 0.158 0.000 1.062 399 M CA 1.445 56.887 55.300 0.236 0.000 1.099 399 M CB -0.495 32.188 32.600 0.139 0.000 1.394 399 M HN 0.222 nan 8.290 nan 0.000 0.426 400 E N -0.012 120.242 120.200 0.089 0.000 2.265 400 E HA -0.122 4.232 4.350 0.007 0.000 0.196 400 E C 1.962 178.540 176.600 -0.037 0.000 0.996 400 E CA 0.883 57.292 56.400 0.016 0.000 0.832 400 E CB -0.157 29.566 29.700 0.038 0.000 0.756 400 E HN 0.625 nan 8.360 nan 0.000 0.491 401 G N -0.288 108.425 108.800 -0.144 0.000 2.777 401 G HA2 0.070 4.034 3.960 0.007 0.000 0.211 401 G HA3 0.070 4.034 3.960 0.007 0.000 0.211 401 G C 0.146 174.480 174.900 -0.944 0.000 1.149 401 G CA -0.007 44.745 45.100 -0.580 0.000 0.785 401 G HN -0.007 nan 8.290 nan 0.000 0.536 402 F N -2.403 117.583 119.950 0.061 0.000 2.629 402 F HA 0.501 5.032 4.527 0.006 0.000 0.316 402 F C -1.007 174.850 175.800 0.095 0.000 1.081 402 F CA -1.889 56.159 58.000 0.079 0.000 0.954 402 F CB 1.296 40.385 39.000 0.149 0.000 1.337 402 F HN -0.121 nan 8.300 nan 0.000 0.474 403 Y N 2.088 122.460 120.300 0.120 0.000 2.341 403 Y HA 0.660 5.214 4.550 0.006 0.000 0.340 403 Y C -0.993 174.784 175.900 -0.205 0.000 0.997 403 Y CA -1.640 56.438 58.100 -0.037 0.000 1.149 403 Y CB 0.759 39.198 38.460 -0.036 0.000 1.171 403 Y HN 0.309 nan 8.280 nan 0.000 0.494 404 V N 7.361 127.000 119.914 -0.458 0.000 2.370 404 V HA 0.368 4.492 4.120 0.007 0.000 0.283 404 V C -0.559 174.966 176.094 -0.948 0.000 1.023 404 V CA -1.001 60.801 62.300 -0.831 0.000 0.857 404 V CB 1.302 32.682 31.823 -0.737 0.000 0.985 404 V HN 0.545 nan 8.190 nan 0.000 0.443 405 V N 5.635 124.920 119.914 -1.048 0.000 2.328 405 V HA 0.405 4.529 4.120 0.007 0.000 0.278 405 V C -0.419 175.182 176.094 -0.822 0.000 1.021 405 V CA -0.301 61.515 62.300 -0.805 0.000 0.838 405 V CB 0.874 32.336 31.823 -0.603 0.000 0.999 405 V HN 0.704 nan 8.190 nan 0.000 0.447 406 F N 2.939 122.386 119.950 -0.839 0.000 2.406 406 F HA 0.285 4.817 4.527 0.008 0.000 0.358 406 F C 0.846 176.280 175.800 -0.609 0.000 1.161 406 F CA -0.365 57.075 58.000 -0.933 0.000 1.185 406 F CB 0.512 38.405 39.000 -1.846 0.000 1.421 406 F HN 0.420 nan 8.300 nan 0.000 0.576 407 D N 3.406 123.694 120.400 -0.186 0.000 2.558 407 D HA 0.112 4.756 4.640 0.007 0.000 0.221 407 D C 1.402 177.730 176.300 0.046 0.000 1.143 407 D CA 0.053 54.017 54.000 -0.060 0.000 1.010 407 D CB 0.226 41.005 40.800 -0.035 0.000 1.068 407 D HN 0.459 nan 8.370 nan 0.000 0.511 408 R N 1.381 121.943 120.500 0.102 0.000 2.105 408 R HA -0.133 4.211 4.340 0.007 0.000 0.239 408 R C 2.154 178.566 176.300 0.186 0.000 1.135 408 R CA 1.496 57.747 56.100 0.252 0.000 0.967 408 R CB -0.090 30.397 30.300 0.312 0.000 0.861 408 R HN 0.339 nan 8.270 nan 0.000 0.442 409 A N 1.306 124.204 122.820 0.130 0.000 1.917 409 A HA -0.180 4.144 4.320 0.007 0.000 0.219 409 A C 1.745 179.360 177.584 0.051 0.000 1.182 409 A CA 1.458 53.549 52.037 0.091 0.000 0.633 409 A CB -0.258 18.783 19.000 0.068 0.000 0.819 409 A HN 0.245 nan 8.150 nan 0.000 0.448 410 R N -1.460 119.052 120.500 0.020 0.000 2.507 410 R HA 0.214 4.558 4.340 0.007 0.000 0.298 410 R C -0.041 176.265 176.300 0.010 0.000 0.999 410 R CA 0.132 56.222 56.100 -0.016 0.000 1.082 410 R CB 0.049 30.291 30.300 -0.096 0.000 1.246 410 R HN 0.496 nan 8.270 nan 0.000 0.553 411 K N 2.182 122.622 120.400 0.068 0.000 3.490 411 K HA -0.248 4.076 4.320 0.007 0.000 0.273 411 K C -1.056 175.608 176.600 0.106 0.000 0.916 411 K CA 0.857 57.207 56.287 0.105 0.000 0.718 411 K CB -0.614 31.926 32.500 0.066 0.000 1.477 411 K HN 0.468 nan 8.250 nan 0.000 0.452 412 R N 0.027 120.590 120.500 0.105 0.000 2.710 412 R HA 0.616 4.960 4.340 0.007 0.000 0.270 412 R C -0.939 175.432 176.300 0.118 0.000 1.021 412 R CA -1.164 55.014 56.100 0.130 0.000 0.889 412 R CB 1.097 31.448 30.300 0.086 0.000 1.243 412 R HN 0.077 nan 8.270 nan 0.000 0.464 413 I N 1.064 121.706 120.570 0.121 0.000 2.436 413 I HA 0.467 4.641 4.170 0.007 0.000 0.289 413 I C 0.095 176.113 176.117 -0.163 0.000 1.010 413 I CA -0.907 60.294 61.300 -0.165 0.000 1.098 413 I CB 2.316 40.138 38.000 -0.296 0.000 1.266 413 I HN 0.870 nan 8.210 nan 0.000 0.434 414 G N 5.065 113.526 108.800 -0.565 0.000 2.389 414 G HA2 0.735 4.699 3.960 0.007 0.000 0.328 414 G HA3 0.735 4.699 3.960 0.007 0.000 0.328 414 G C -1.325 173.072 174.900 -0.839 0.000 1.133 414 G CA -0.224 44.304 45.100 -0.954 0.000 0.891 414 G HN 0.331 nan 8.290 nan 0.000 0.485 415 F N 0.198 119.813 119.950 -0.558 0.000 2.556 415 F HA 0.740 5.271 4.527 0.007 0.000 0.314 415 F C 0.339 175.993 175.800 -0.244 0.000 1.106 415 F CA -0.566 57.222 58.000 -0.353 0.000 0.911 415 F CB 2.800 41.633 39.000 -0.278 0.000 1.190 415 F HN 0.735 nan 8.300 nan 0.000 0.448 416 A N 1.463 124.341 122.820 0.097 0.000 2.574 416 A HA 0.705 5.029 4.320 0.007 0.000 0.297 416 A C -1.466 176.334 177.584 0.361 0.000 1.062 416 A CA -0.828 51.311 52.037 0.170 0.000 0.686 416 A CB 1.076 20.029 19.000 -0.079 0.000 1.285 416 A HN 0.467 nan 8.150 nan 0.000 0.403 417 V N 1.811 121.914 119.914 0.315 0.000 2.557 417 V HA 0.195 4.318 4.120 0.007 0.000 0.301 417 V C 1.253 177.432 176.094 0.142 0.000 1.026 417 V CA 0.654 63.030 62.300 0.125 0.000 1.137 417 V CB 1.115 32.934 31.823 -0.006 0.000 0.917 417 V HN 0.956 nan 8.190 nan 0.000 0.484 418 S N 4.201 119.919 115.700 0.030 0.000 2.548 418 S HA 0.374 4.848 4.470 0.007 0.000 0.277 418 S C 1.268 175.974 174.600 0.176 0.000 1.315 418 S CA -0.162 58.112 58.200 0.124 0.000 1.050 418 S CB 1.260 64.505 63.200 0.076 0.000 0.918 418 S HN 0.998 nan 8.310 nan 0.000 0.497 419 A N 3.193 126.074 122.820 0.102 0.000 2.172 419 A HA -0.003 4.321 4.320 0.007 0.000 0.216 419 A C 1.762 179.378 177.584 0.053 0.000 1.154 419 A CA 1.114 53.191 52.037 0.066 0.000 0.701 419 A CB -1.066 17.928 19.000 -0.010 0.000 0.789 419 A HN 1.248 nan 8.150 nan 0.000 0.465 420 c N -0.948 117.684 118.600 0.053 0.000 2.994 420 c HA 0.381 4.954 4.570 0.007 0.000 0.284 420 c C 0.737 174.831 174.090 0.008 0.000 1.404 420 c CA -0.377 55.955 56.329 0.006 0.000 1.775 420 c CB -1.869 40.628 42.510 -0.022 0.000 2.458 420 c HN 0.654 nan 8.230 nan 0.000 0.593 421 H N 0.586 119.631 119.070 -0.042 0.000 2.707 421 H HA 0.517 5.076 4.556 0.006 0.000 0.359 421 H C -0.710 174.606 175.328 -0.020 0.000 1.113 421 H CA -0.071 55.933 56.048 -0.073 0.000 1.422 421 H CB 0.881 30.549 29.762 -0.157 0.000 1.443 421 H HN 0.172 nan 8.280 nan 0.000 0.591 422 V N 6.108 125.917 119.914 -0.174 0.000 2.583 422 V HA 0.190 4.314 4.120 0.007 0.000 0.287 422 V C 0.659 176.563 176.094 -0.316 0.000 1.051 422 V CA -0.037 62.084 62.300 -0.299 0.000 1.010 422 V CB 0.428 32.108 31.823 -0.237 0.000 0.988 422 V HN 1.057 nan 8.190 nan 0.000 0.478 423 H N 2.407 121.220 119.070 -0.430 0.000 2.984 423 H HA 0.670 5.230 4.556 0.006 0.000 0.277 423 H C -1.521 173.600 175.328 -0.344 0.000 1.502 423 H CA -0.863 54.964 56.048 -0.368 0.000 1.195 423 H CB 1.735 31.329 29.762 -0.280 0.000 1.866 423 H HN 0.640 nan 8.280 nan 0.000 0.594 424 D N -1.535 118.779 120.400 -0.145 0.000 2.687 424 D HA 0.122 4.766 4.640 0.007 0.000 0.264 424 D C 0.868 177.137 176.300 -0.052 0.000 1.091 424 D CA -0.472 53.425 54.000 -0.171 0.000 1.123 424 D CB 0.997 41.733 40.800 -0.105 0.000 1.407 424 D HN 0.724 nan 8.370 nan 0.000 0.591 425 E N -0.794 119.248 120.200 -0.264 0.000 2.347 425 E HA -0.063 4.291 4.350 0.007 0.000 0.196 425 E C 0.759 177.096 176.600 -0.438 0.000 1.008 425 E CA 0.761 56.925 56.400 -0.394 0.000 0.852 425 E CB -0.449 28.884 29.700 -0.611 0.000 0.783 425 E HN 0.482 nan 8.360 nan 0.000 0.505 426 F N 0.711 120.694 119.950 0.056 0.000 2.582 426 F HA 0.332 4.863 4.527 0.006 0.000 0.290 426 F C 1.246 177.074 175.800 0.046 0.000 1.115 426 F CA -0.208 57.821 58.000 0.049 0.000 1.445 426 F CB 0.468 39.500 39.000 0.052 0.000 1.126 426 F HN -0.239 nan 8.300 nan 0.000 0.574 427 R N -0.751 119.865 120.500 0.193 0.000 2.771 427 R HA 0.565 4.908 4.340 0.007 0.000 0.274 427 R C -0.927 175.420 176.300 0.078 0.000 0.987 427 R CA -0.592 55.584 56.100 0.126 0.000 0.908 427 R CB 2.232 32.612 30.300 0.132 0.000 1.213 427 R HN -0.177 nan 8.270 nan 0.000 0.468 428 T N -0.198 114.382 114.554 0.044 0.000 2.896 428 T HA 0.660 5.014 4.350 0.007 0.000 0.297 428 T C -0.810 173.905 174.700 0.025 0.000 1.108 428 T CA -0.419 61.703 62.100 0.037 0.000 1.004 428 T CB 1.606 70.423 68.868 -0.085 0.000 1.159 428 T HN 0.666 nan 8.240 nan 0.000 0.499 429 A N 1.592 124.373 122.820 -0.065 0.000 2.346 429 A HA 0.820 5.143 4.320 0.007 0.000 0.252 429 A C 0.343 177.829 177.584 -0.163 0.000 1.089 429 A CA 0.116 51.995 52.037 -0.265 0.000 0.797 429 A CB -0.273 18.254 19.000 -0.787 0.000 1.047 429 A HN 1.539 nan 8.150 nan 0.000 0.494 430 A N -0.514 122.315 122.820 0.015 0.000 2.606 430 A HA 0.638 4.962 4.320 0.007 0.000 0.293 430 A C -1.391 176.303 177.584 0.183 0.000 1.082 430 A CA -0.375 51.710 52.037 0.079 0.000 0.685 430 A CB 1.426 20.448 19.000 0.038 0.000 1.284 430 A HN 1.432 nan 8.150 nan 0.000 0.408 431 V N 1.902 121.892 119.914 0.126 0.000 2.445 431 V HA 0.447 4.571 4.120 0.007 0.000 0.283 431 V C -0.609 175.448 176.094 -0.061 0.000 1.014 431 V CA -0.223 62.116 62.300 0.065 0.000 0.852 431 V CB 1.017 32.943 31.823 0.173 0.000 1.021 431 V HN 0.942 nan 8.190 nan 0.000 0.435 432 E N 2.277 122.357 120.200 -0.201 0.000 2.312 432 E HA 0.897 5.251 4.350 0.007 0.000 0.267 432 E C 0.060 176.267 176.600 -0.655 0.000 0.894 432 E CA -0.698 55.518 56.400 -0.306 0.000 0.773 432 E CB 2.916 32.571 29.700 -0.074 0.000 1.241 432 E HN 0.816 nan 8.360 nan 0.000 0.432 433 G N 1.261 109.508 108.800 -0.921 0.000 2.441 433 G HA2 0.437 4.401 3.960 0.007 0.000 0.294 433 G HA3 0.437 4.401 3.960 0.007 0.000 0.294 433 G C -2.957 171.562 174.900 -0.634 0.000 1.393 433 G CA -0.767 43.587 45.100 -1.245 0.000 0.796 433 G HN 0.387 nan 8.290 nan 0.000 0.494 434 P HA 0.804 nan 4.420 nan 0.000 0.285 434 P C -1.590 175.352 177.300 -0.596 0.000 1.285 434 P CA -0.664 62.217 63.100 -0.365 0.000 0.854 434 P CB 1.747 33.523 31.700 0.126 0.000 1.180 435 F N -1.414 118.558 119.950 0.037 0.000 2.565 435 F HA 0.285 4.816 4.527 0.006 0.000 0.313 435 F C 0.075 175.918 175.800 0.071 0.000 1.091 435 F CA -1.140 56.899 58.000 0.065 0.000 0.915 435 F CB 2.055 41.127 39.000 0.120 0.000 1.208 435 F HN -0.104 nan 8.300 nan 0.000 0.453 436 V N 2.413 122.464 119.914 0.228 0.000 2.405 436 V HA 0.300 4.424 4.120 0.007 0.000 0.264 436 V C -0.218 175.951 176.094 0.124 0.000 1.048 436 V CA 0.157 62.544 62.300 0.144 0.000 0.966 436 V CB 0.429 32.312 31.823 0.100 0.000 1.015 436 V HN 0.799 nan 8.190 nan 0.000 0.477 437 T N 6.869 121.487 114.554 0.108 0.000 2.841 437 T HA 0.620 4.974 4.350 0.007 0.000 0.285 437 T C -0.339 174.392 174.700 0.053 0.000 0.991 437 T CA -0.430 61.709 62.100 0.065 0.000 0.966 437 T CB 1.301 70.208 68.868 0.064 0.000 0.962 437 T HN 0.300 nan 8.240 nan 0.000 0.438 438 L N 1.876 123.118 121.223 0.032 0.000 2.358 438 L HA 0.471 4.815 4.340 0.007 0.000 0.268 438 L C 0.291 177.175 176.870 0.023 0.000 1.032 438 L CA -0.952 53.905 54.840 0.028 0.000 0.805 438 L CB 0.572 42.643 42.059 0.020 0.000 1.253 438 L HN 0.684 nan 8.230 nan 0.000 0.452 439 D N 1.457 121.871 120.400 0.023 0.000 2.702 439 D HA -0.229 4.415 4.640 0.007 0.000 0.233 439 D C 1.135 177.450 176.300 0.025 0.000 1.164 439 D CA 0.794 54.806 54.000 0.020 0.000 0.638 439 D CB -0.397 40.409 40.800 0.010 0.000 1.041 439 D HN 0.594 nan 8.370 nan 0.000 0.422 440 M N -0.478 119.143 119.600 0.036 0.000 2.296 440 M HA -0.138 4.346 4.480 0.007 0.000 0.265 440 M C 1.968 178.297 176.300 0.047 0.000 1.064 440 M CA 1.072 56.398 55.300 0.043 0.000 1.109 440 M CB -0.013 32.619 32.600 0.054 0.000 1.396 440 M HN -0.052 nan 8.290 nan 0.000 0.430 441 E N 0.801 121.026 120.200 0.043 0.000 2.160 441 E HA -0.178 4.176 4.350 0.007 0.000 0.195 441 E C 1.291 177.915 176.600 0.039 0.000 0.991 441 E CA 1.092 57.517 56.400 0.042 0.000 0.810 441 E CB -0.468 29.251 29.700 0.032 0.000 0.742 441 E HN 0.546 nan 8.360 nan 0.000 0.466 442 D N -0.127 120.290 120.400 0.030 0.000 2.371 442 D HA -0.072 4.572 4.640 0.007 0.000 0.221 442 D C 1.520 177.843 176.300 0.038 0.000 0.986 442 D CA 0.336 54.351 54.000 0.024 0.000 0.899 442 D CB -0.137 40.669 40.800 0.010 0.000 0.902 442 D HN 0.194 nan 8.370 nan 0.000 0.530 443 c N 0.844 119.474 118.600 0.051 0.000 2.481 443 c HA 0.155 4.729 4.570 0.007 0.000 0.275 443 c C 1.674 175.829 174.090 0.109 0.000 1.419 443 c CA -0.302 56.069 56.329 0.069 0.000 1.773 443 c CB -0.912 41.645 42.510 0.078 0.000 1.862 443 c HN 0.209 nan 8.230 nan 0.000 0.530 444 G N -0.919 107.945 108.800 0.107 0.000 2.432 444 G HA2 0.386 4.350 3.960 0.007 0.000 0.257 444 G HA3 0.386 4.350 3.960 0.007 0.000 0.257 444 G C -0.917 174.089 174.900 0.176 0.000 1.238 444 G CA 0.038 45.224 45.100 0.143 0.000 0.838 444 G HN 0.403 nan 8.290 nan 0.000 0.547 445 Y N 2.073 122.435 120.300 0.102 0.000 2.320 445 Y HA 0.430 4.983 4.550 0.006 0.000 0.324 445 Y C -0.084 175.875 175.900 0.097 0.000 1.190 445 Y CA -0.948 57.220 58.100 0.114 0.000 1.215 445 Y CB 1.259 39.829 38.460 0.182 0.000 1.221 445 Y HN 0.415 nan 8.280 nan 0.000 0.486 446 N N 6.528 124.762 118.700 -0.775 0.000 2.410 446 N HA 0.319 5.063 4.740 0.007 0.000 0.287 446 N C -0.586 174.413 175.510 -0.853 0.000 1.044 446 N CA -0.415 52.299 53.050 -0.560 0.000 0.881 446 N CB 1.888 40.203 38.487 -0.288 0.000 1.405 446 N HN 0.664 nan 8.380 nan 0.000 0.490 447 I N 0.000 120.302 120.570 -0.447 0.000 2.984 447 I HA 0.000 4.174 4.170 0.007 0.000 0.288 447 I CA 0.000 61.206 61.300 -0.156 0.000 1.566 447 I CB 0.000 38.033 38.000 0.055 0.000 1.214 447 I HN 0.000 nan 8.210 nan 0.000 0.494