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 3lpk_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 3.965 3.960 0.008 0.000 0.244 58 G C 0.000 174.942 174.900 0.070 0.000 0.946 58 G CA 0.000 45.158 45.100 0.097 0.000 0.502 59 S N 0.791 116.543 115.700 0.086 0.000 2.539 59 S HA 0.291 4.766 4.470 0.008 0.000 0.221 59 S C 0.036 174.313 174.600 -0.538 0.000 0.987 59 S CA -0.033 58.047 58.200 -0.200 0.000 0.929 59 S CB -0.026 63.013 63.200 -0.268 0.000 0.832 59 S HN 0.472 nan 8.310 nan 0.000 0.492 60 F N 0.216 120.199 119.950 0.055 0.000 2.623 60 F HA 0.344 4.876 4.527 0.008 0.000 0.361 60 F C 1.079 176.909 175.800 0.049 0.000 1.469 60 F CA -0.593 57.441 58.000 0.058 0.000 1.126 60 F CB -0.066 38.978 39.000 0.073 0.000 1.221 60 F HN -0.153 nan 8.300 nan 0.000 0.536 61 V N -0.076 119.910 119.914 0.121 0.000 2.453 61 V HA -0.319 3.806 4.120 0.008 0.000 0.252 61 V C 2.369 178.524 176.094 0.101 0.000 1.068 61 V CA 2.391 64.744 62.300 0.089 0.000 1.070 61 V CB -0.304 31.545 31.823 0.043 0.000 0.664 61 V HN 0.624 nan 8.190 nan 0.000 0.461 62 E N -0.495 119.780 120.200 0.124 0.000 2.204 62 E HA -0.171 4.184 4.350 0.008 0.000 0.194 62 E C 2.050 178.747 176.600 0.161 0.000 0.989 62 E CA 1.110 57.592 56.400 0.137 0.000 0.824 62 E CB -0.011 29.769 29.700 0.133 0.000 0.756 62 E HN 0.604 nan 8.360 nan 0.000 0.477 63 M N 0.011 119.714 119.600 0.172 0.000 2.414 63 M HA 0.120 4.605 4.480 0.008 0.000 0.251 63 M C 0.140 176.499 176.300 0.099 0.000 1.116 63 M CA -0.196 55.194 55.300 0.149 0.000 1.056 63 M CB 1.356 34.050 32.600 0.156 0.000 1.388 63 M HN -0.174 nan 8.290 nan 0.000 0.487 64 V N 2.824 122.794 119.914 0.092 0.000 2.673 64 V HA -0.091 4.034 4.120 0.008 0.000 0.303 64 V C 0.166 176.264 176.094 0.007 0.000 1.046 64 V CA 0.725 63.054 62.300 0.047 0.000 1.126 64 V CB 0.271 32.120 31.823 0.043 0.000 0.934 64 V HN 0.554 nan 8.190 nan 0.000 0.487 65 D N 2.858 123.251 120.400 -0.012 0.000 2.870 65 D HA -0.167 4.478 4.640 0.008 0.000 0.228 65 D C 0.800 177.061 176.300 -0.065 0.000 1.147 65 D CA 1.229 55.207 54.000 -0.038 0.000 0.757 65 D CB -1.114 39.660 40.800 -0.043 0.000 1.091 65 D HN 0.918 nan 8.370 nan 0.000 0.429 66 N N 0.038 118.714 118.700 -0.040 0.000 2.322 66 N HA 0.016 4.761 4.740 0.008 0.000 0.194 66 N C 0.317 175.804 175.510 -0.039 0.000 1.126 66 N CA 0.112 53.135 53.050 -0.045 0.000 0.845 66 N CB 0.211 38.729 38.487 0.052 0.000 0.976 66 N HN 0.345 nan 8.380 nan 0.000 0.475 67 L N -0.067 121.120 121.223 -0.059 0.000 2.330 67 L HA 0.577 4.922 4.340 0.008 0.000 0.271 67 L C 0.303 177.079 176.870 -0.157 0.000 1.013 67 L CA -0.892 53.891 54.840 -0.096 0.000 0.816 67 L CB 1.774 43.810 42.059 -0.038 0.000 1.287 67 L HN -0.067 nan 8.230 nan 0.000 0.435 68 R N 0.054 120.317 120.500 -0.396 0.000 2.799 68 R HA 0.816 5.161 4.340 0.008 0.000 0.270 68 R C -0.522 175.420 176.300 -0.596 0.000 1.010 68 R CA -0.421 55.403 56.100 -0.461 0.000 0.916 68 R CB 2.361 32.351 30.300 -0.518 0.000 1.228 68 R HN 0.866 nan 8.270 nan 0.000 0.469 69 G N 0.907 109.509 108.800 -0.329 0.000 2.318 69 G HA2 -0.010 3.955 3.960 0.008 0.000 0.367 69 G HA3 -0.010 3.955 3.960 0.008 0.000 0.367 69 G C -1.772 172.775 174.900 -0.589 0.000 1.260 69 G CA -0.445 44.460 45.100 -0.324 0.000 1.055 69 G HN 0.689 nan 8.290 nan 0.000 0.484 70 K N -2.247 117.655 120.400 -0.830 0.000 2.607 70 K HA 0.673 4.998 4.320 0.008 0.000 0.287 70 K C 1.250 177.534 176.600 -0.526 0.000 0.996 70 K CA 0.077 55.946 56.287 -0.697 0.000 0.876 70 K CB 1.131 33.485 32.500 -0.245 0.000 1.496 70 K HN 1.379 nan 8.250 nan 0.000 0.415 71 S N 0.207 115.830 115.700 -0.129 0.000 2.380 71 S HA -0.204 4.271 4.470 0.008 0.000 0.229 71 S C 1.896 176.508 174.600 0.020 0.000 1.043 71 S CA 1.608 59.850 58.200 0.070 0.000 1.038 71 S CB -1.078 62.202 63.200 0.133 0.000 0.872 71 S HN 0.840 nan 8.310 nan 0.000 0.456 72 G N 0.451 109.247 108.800 -0.007 0.000 2.471 72 G HA2 0.001 3.966 3.960 0.008 0.000 0.219 72 G HA3 0.001 3.966 3.960 0.008 0.000 0.219 72 G C 1.407 176.315 174.900 0.014 0.000 1.125 72 G CA 0.554 45.658 45.100 0.007 0.000 0.775 72 G HN 0.669 nan 8.290 nan 0.000 0.548 73 Q N -0.933 118.870 119.800 0.005 0.000 2.185 73 Q HA 0.380 4.725 4.340 0.008 0.000 0.234 73 Q C 0.744 176.881 176.000 0.228 0.000 0.819 73 Q CA 0.174 56.032 55.803 0.090 0.000 0.961 73 Q CB 1.757 30.523 28.738 0.047 0.000 1.140 73 Q HN 0.433 nan 8.270 nan 0.000 0.492 74 G N 0.813 109.643 108.800 0.050 0.000 2.663 74 G HA2 -0.216 3.749 3.960 0.008 0.000 0.686 74 G HA3 -0.216 3.749 3.960 0.008 0.000 0.686 74 G C -1.379 173.468 174.900 -0.089 0.000 1.246 74 G CA -0.967 44.149 45.100 0.027 0.000 0.795 74 G HN 0.119 nan 8.290 nan 0.000 0.627 75 Y N 0.237 120.545 120.300 0.012 0.000 2.360 75 Y HA 0.687 5.242 4.550 0.008 0.000 0.337 75 Y C 0.719 176.599 175.900 -0.033 0.000 1.039 75 Y CA -0.152 57.925 58.100 -0.038 0.000 1.109 75 Y CB 1.779 40.192 38.460 -0.077 0.000 1.201 75 Y HN 0.809 nan 8.280 nan 0.000 0.458 76 Y N 0.143 120.490 120.300 0.078 0.000 2.576 76 Y HA 0.826 5.381 4.550 0.009 0.000 0.346 76 Y C -1.700 174.226 175.900 0.044 0.000 1.018 76 Y CA -1.700 56.405 58.100 0.008 0.000 1.050 76 Y CB 0.964 39.451 38.460 0.045 0.000 1.280 76 Y HN 0.426 nan 8.280 nan 0.000 0.474 77 V N 1.612 121.642 119.914 0.194 0.000 2.864 77 V HA 0.426 4.551 4.120 0.008 0.000 0.314 77 V C -0.786 175.423 176.094 0.192 0.000 1.073 77 V CA -0.824 61.551 62.300 0.125 0.000 0.956 77 V CB 1.813 33.651 31.823 0.025 0.000 1.023 77 V HN 0.995 nan 8.190 nan 0.000 0.435 78 E N 5.048 125.362 120.200 0.190 0.000 2.331 78 E HA 0.546 4.901 4.350 0.008 0.000 0.272 78 E C -0.890 175.754 176.600 0.073 0.000 1.036 78 E CA -0.342 56.158 56.400 0.165 0.000 0.864 78 E CB 1.065 30.887 29.700 0.203 0.000 1.035 78 E HN 0.702 nan 8.360 nan 0.000 0.408 79 M N 1.694 121.319 119.600 0.043 0.000 2.664 79 M HA 0.343 4.828 4.480 0.008 0.000 0.279 79 M C -0.811 175.494 176.300 0.009 0.000 1.275 79 M CA -0.938 54.359 55.300 -0.005 0.000 0.829 79 M CB 2.536 35.106 32.600 -0.050 0.000 1.727 79 M HN 0.588 nan 8.290 nan 0.000 0.459 80 T N -0.456 114.100 114.554 0.003 0.000 2.893 80 T HA 0.838 5.193 4.350 0.008 0.000 0.291 80 T C -0.802 173.906 174.700 0.013 0.000 1.028 80 T CA -0.805 61.300 62.100 0.008 0.000 0.995 80 T CB 1.664 70.537 68.868 0.008 0.000 1.051 80 T HN 0.737 nan 8.240 nan 0.000 0.470 81 V N -1.179 118.728 119.914 -0.012 0.000 2.789 81 V HA 0.992 5.117 4.120 0.008 0.000 0.311 81 V C 0.418 176.532 176.094 0.034 0.000 1.073 81 V CA 0.136 62.409 62.300 -0.046 0.000 0.921 81 V CB 0.686 32.321 31.823 -0.313 0.000 1.009 81 V HN 2.100 nan 8.190 nan 0.000 0.426 82 G N 2.958 111.819 108.800 0.101 0.000 2.757 82 G HA2 0.151 4.116 3.960 0.008 0.000 0.638 82 G HA3 0.151 4.116 3.960 0.008 0.000 0.638 82 G C -0.402 174.566 174.900 0.114 0.000 1.344 82 G CA -0.289 44.915 45.100 0.174 0.000 0.855 82 G HN 1.868 nan 8.290 nan 0.000 0.537 83 S N 2.361 118.128 115.700 0.112 0.000 2.733 83 S HA 0.692 5.167 4.470 0.008 0.000 0.294 83 S C -2.217 172.422 174.600 0.064 0.000 1.149 83 S CA -0.552 57.694 58.200 0.075 0.000 1.034 83 S CB 2.774 66.015 63.200 0.069 0.000 1.015 83 S HN 0.809 nan 8.310 nan 0.000 0.486 84 P HA 0.246 nan 4.420 nan 0.000 0.272 84 P C -2.801 174.527 177.300 0.046 0.000 1.230 84 P CA -1.511 61.612 63.100 0.039 0.000 0.788 84 P CB -0.651 31.064 31.700 0.025 0.000 0.949 85 P HA 0.052 nan 4.420 nan 0.000 0.264 85 P C -0.599 176.720 177.300 0.031 0.000 1.193 85 P CA 0.553 63.675 63.100 0.037 0.000 0.763 85 P CB 0.427 32.141 31.700 0.024 0.000 0.810 86 Q N 1.593 121.416 119.800 0.039 0.000 2.347 86 Q HA 0.274 4.619 4.340 0.008 0.000 0.262 86 Q C -0.149 175.857 176.000 0.009 0.000 0.980 86 Q CA -0.437 55.383 55.803 0.028 0.000 0.867 86 Q CB 1.193 29.974 28.738 0.073 0.000 1.242 86 Q HN 0.381 nan 8.270 nan 0.000 0.453 87 T N 3.804 118.359 114.554 0.002 0.000 2.884 87 T HA 0.465 4.820 4.350 0.008 0.000 0.298 87 T C -0.175 174.521 174.700 -0.007 0.000 0.998 87 T CA -0.035 62.068 62.100 0.005 0.000 1.124 87 T CB 0.279 69.157 68.868 0.017 0.000 0.931 87 T HN 0.348 nan 8.240 nan 0.000 0.531 88 L N 2.996 124.223 121.223 0.006 0.000 2.465 88 L HA 0.482 4.827 4.340 0.008 0.000 0.257 88 L C -0.513 176.382 176.870 0.041 0.000 0.988 88 L CA -1.268 53.572 54.840 -0.001 0.000 0.827 88 L CB 2.158 44.212 42.059 -0.009 0.000 1.397 88 L HN 0.433 nan 8.230 nan 0.000 0.410 89 N N 2.518 121.235 118.700 0.029 0.000 2.426 89 N HA 0.527 5.272 4.740 0.008 0.000 0.275 89 N C -1.064 174.510 175.510 0.107 0.000 1.019 89 N CA -0.349 52.741 53.050 0.067 0.000 0.941 89 N CB 1.912 40.305 38.487 -0.156 0.000 1.123 89 N HN 0.308 nan 8.380 nan 0.000 0.486 90 I N 2.604 123.264 120.570 0.150 0.000 2.436 90 I HA 0.230 4.405 4.170 0.008 0.000 0.289 90 I C 0.148 176.258 176.117 -0.011 0.000 1.010 90 I CA -0.943 60.408 61.300 0.086 0.000 1.098 90 I CB 1.424 39.472 38.000 0.080 0.000 1.266 90 I HN 0.284 nan 8.210 nan 0.000 0.434 91 L N 7.716 128.762 121.223 -0.296 0.000 2.513 91 L HA 0.122 4.467 4.340 0.008 0.000 0.272 91 L C -0.179 176.521 176.870 -0.284 0.000 1.187 91 L CA 0.413 54.923 54.840 -0.550 0.000 0.895 91 L CB 0.630 41.905 42.059 -1.306 0.000 1.147 91 L HN 0.343 nan 8.230 nan 0.000 0.483 92 V N 5.248 125.053 119.914 -0.183 0.000 2.389 92 V HA 0.217 4.342 4.120 0.008 0.000 0.264 92 V C -0.247 175.756 176.094 -0.151 0.000 1.049 92 V CA -0.276 61.926 62.300 -0.162 0.000 0.932 92 V CB 0.759 32.506 31.823 -0.126 0.000 1.011 92 V HN 0.778 nan 8.190 nan 0.000 0.475 93 D N 3.465 123.779 120.400 -0.144 0.000 2.454 93 D HA 0.217 4.862 4.640 0.008 0.000 0.247 93 D C 1.129 177.404 176.300 -0.041 0.000 1.129 93 D CA -0.251 53.704 54.000 -0.074 0.000 0.877 93 D CB 1.700 42.478 40.800 -0.038 0.000 1.082 93 D HN 0.580 nan 8.370 nan 0.000 0.537 94 T N -0.184 114.348 114.554 -0.036 0.000 3.148 94 T HA 0.148 4.503 4.350 0.008 0.000 0.253 94 T C 1.489 176.315 174.700 0.210 0.000 1.134 94 T CA 0.262 62.389 62.100 0.045 0.000 1.051 94 T CB 0.199 68.988 68.868 -0.131 0.000 0.959 94 T HN 0.286 nan 8.240 nan 0.000 0.525 95 G N 0.816 109.712 108.800 0.158 0.000 3.088 95 G HA2 0.434 4.399 3.960 0.008 0.000 0.217 95 G HA3 0.434 4.399 3.960 0.008 0.000 0.217 95 G C 0.329 175.358 174.900 0.216 0.000 1.159 95 G CA 0.133 45.361 45.100 0.214 0.000 0.760 95 G HN 0.766 nan 8.290 nan 0.000 0.550 96 S N -1.930 113.861 115.700 0.152 0.000 2.705 96 S HA 0.637 5.112 4.470 0.008 0.000 0.280 96 S C -0.108 174.536 174.600 0.073 0.000 1.174 96 S CA -0.297 57.979 58.200 0.126 0.000 0.823 96 S CB 1.768 65.145 63.200 0.295 0.000 1.162 96 S HN -0.063 nan 8.310 nan 0.000 0.487 97 S N 0.210 115.947 115.700 0.062 0.000 2.937 97 S HA 0.392 4.867 4.470 0.008 0.000 0.252 97 S C -0.614 174.068 174.600 0.136 0.000 1.022 97 S CA -0.467 57.773 58.200 0.067 0.000 1.079 97 S CB -0.418 62.792 63.200 0.018 0.000 1.035 97 S HN 0.664 nan 8.310 nan 0.000 0.594 98 N N 1.292 120.112 118.700 0.200 0.000 2.399 98 N HA 0.484 5.229 4.740 0.008 0.000 0.295 98 N C -1.325 174.388 175.510 0.339 0.000 1.048 98 N CA -0.447 52.768 53.050 0.275 0.000 0.886 98 N CB 1.106 39.801 38.487 0.346 0.000 1.185 98 N HN 0.298 nan 8.380 nan 0.000 0.487 99 F N 1.995 122.020 119.950 0.125 0.000 2.391 99 F HA 0.701 5.233 4.527 0.009 0.000 0.359 99 F C -0.488 175.310 175.800 -0.004 0.000 1.122 99 F CA -0.619 57.405 58.000 0.041 0.000 1.120 99 F CB 0.416 39.440 39.000 0.040 0.000 1.142 99 F HN 0.473 nan 8.300 nan 0.000 0.483 100 A N 5.805 128.435 122.820 -0.317 0.000 2.520 100 A HA 0.728 5.053 4.320 0.008 0.000 0.298 100 A C -1.534 175.736 177.584 -0.523 0.000 1.051 100 A CA -0.508 51.181 52.037 -0.581 0.000 0.690 100 A CB 1.668 20.139 19.000 -0.881 0.000 1.281 100 A HN 1.033 nan 8.150 nan 0.000 0.402 101 V N -0.589 119.043 119.914 -0.470 0.000 3.007 101 V HA 0.941 5.067 4.120 0.008 0.000 0.311 101 V C 0.400 176.476 176.094 -0.031 0.000 1.120 101 V CA -0.251 61.932 62.300 -0.195 0.000 0.980 101 V CB 1.329 32.998 31.823 -0.257 0.000 1.033 101 V HN 1.810 nan 8.190 nan 0.000 0.429 102 G N 1.404 110.300 108.800 0.160 0.000 2.305 102 G HA2 0.521 4.486 3.960 0.008 0.000 0.243 102 G HA3 0.521 4.486 3.960 0.008 0.000 0.243 102 G C 0.480 175.435 174.900 0.091 0.000 1.288 102 G CA 0.165 45.343 45.100 0.130 0.000 0.901 102 G HN 1.992 nan 8.290 nan 0.000 0.516 103 A N 1.248 124.074 122.820 0.011 0.000 2.605 103 A HA 0.788 5.113 4.320 0.008 0.000 0.292 103 A C 0.587 178.035 177.584 -0.228 0.000 1.055 103 A CA 0.720 52.776 52.037 0.031 0.000 0.969 103 A CB 0.077 19.082 19.000 0.008 0.000 1.236 103 A HN 1.983 nan 8.150 nan 0.000 0.534 104 A N -0.168 122.286 122.820 -0.609 0.000 2.605 104 A HA 0.725 5.050 4.320 0.008 0.000 0.294 104 A C -3.339 173.635 177.584 -1.016 0.000 1.062 104 A CA -1.241 50.275 52.037 -0.868 0.000 0.682 104 A CB 0.383 19.178 19.000 -0.342 0.000 1.278 104 A HN 0.012 nan 8.150 nan 0.000 0.410 105 P HA 0.245 nan 4.420 nan 0.000 0.264 105 P C -0.814 176.381 177.300 -0.176 0.000 1.183 105 P CA 0.741 63.611 63.100 -0.384 0.000 0.763 105 P CB 0.164 31.765 31.700 -0.165 0.000 0.807 106 H N 3.266 122.210 119.070 -0.211 0.000 3.038 106 H HA 0.206 4.766 4.556 0.008 0.000 0.362 106 H C -2.225 173.007 175.328 -0.160 0.000 1.167 106 H CA -1.856 54.075 56.048 -0.195 0.000 1.197 106 H CB 1.912 31.531 29.762 -0.239 0.000 1.840 106 H HN 0.135 nan 8.280 nan 0.000 0.540 107 P HA -0.113 nan 4.420 nan 0.000 0.217 107 P C 0.934 178.374 177.300 0.233 0.000 1.151 107 P CA 1.551 64.536 63.100 -0.191 0.000 0.849 107 P CB -0.028 31.374 31.700 -0.497 0.000 0.787 108 F N -2.169 117.948 119.950 0.279 0.000 2.765 108 F HA 0.183 4.716 4.527 0.009 0.000 0.302 108 F C 0.872 176.635 175.800 -0.063 0.000 1.111 108 F CA -0.614 57.444 58.000 0.097 0.000 1.359 108 F CB 0.206 39.261 39.000 0.090 0.000 1.097 108 F HN -0.190 nan 8.300 nan 0.000 0.577 109 L N 1.170 122.451 121.223 0.096 0.000 2.329 109 L HA 0.259 4.604 4.340 0.008 0.000 0.279 109 L C 0.956 177.853 176.870 0.046 0.000 1.014 109 L CA -0.635 54.154 54.840 -0.085 0.000 0.814 109 L CB 1.279 43.175 42.059 -0.271 0.000 1.257 109 L HN 0.169 nan 8.230 nan 0.000 0.424 110 H N 2.764 121.817 119.070 -0.028 0.000 2.594 110 H HA 0.306 4.867 4.556 0.009 0.000 0.279 110 H C -0.210 175.108 175.328 -0.016 0.000 1.042 110 H CA -0.529 55.514 56.048 -0.007 0.000 1.177 110 H CB 0.652 30.400 29.762 -0.023 0.000 1.524 110 H HN 0.696 nan 8.280 nan 0.000 0.537 111 R N -0.252 120.073 120.500 -0.291 0.000 2.709 111 R HA 0.404 4.749 4.340 0.008 0.000 0.270 111 R C -2.146 174.080 176.300 -0.123 0.000 1.038 111 R CA -0.934 54.999 56.100 -0.278 0.000 0.872 111 R CB 1.222 31.301 30.300 -0.369 0.000 1.259 111 R HN 0.099 nan 8.270 nan 0.000 0.473 112 Y N -1.451 118.770 120.300 -0.132 0.000 2.689 112 Y HA 0.478 5.032 4.550 0.006 0.000 0.333 112 Y C -1.741 174.162 175.900 0.006 0.000 1.208 112 Y CA -1.690 56.358 58.100 -0.086 0.000 1.055 112 Y CB 0.550 38.947 38.460 -0.105 0.000 1.304 112 Y HN 0.597 nan 8.280 nan 0.000 0.455 113 Y N 2.891 123.242 120.300 0.085 0.000 2.496 113 Y HA 0.315 4.870 4.550 0.009 0.000 0.334 113 Y C -0.476 175.449 175.900 0.042 0.000 1.080 113 Y CA -0.484 57.615 58.100 -0.002 0.000 1.355 113 Y CB 0.740 39.177 38.460 -0.038 0.000 1.193 113 Y HN 0.681 nan 8.280 nan 0.000 0.523 114 Q N 7.323 127.025 119.800 -0.164 0.000 2.506 114 Q HA 0.269 4.614 4.340 0.008 0.000 0.242 114 Q C 0.932 176.622 176.000 -0.516 0.000 1.060 114 Q CA -0.456 55.177 55.803 -0.283 0.000 0.826 114 Q CB 0.999 29.629 28.738 -0.181 0.000 1.169 114 Q HN 0.815 nan 8.270 nan 0.000 0.521 115 R N 1.109 121.085 120.500 -0.873 0.000 2.105 115 R HA -0.206 4.139 4.340 0.008 0.000 0.239 115 R C 2.080 178.073 176.300 -0.512 0.000 1.135 115 R CA 1.521 57.019 56.100 -1.004 0.000 0.967 115 R CB 0.063 29.502 30.300 -1.434 0.000 0.861 115 R HN 0.583 nan 8.270 nan 0.000 0.442 116 Q N 1.097 120.699 119.800 -0.329 0.000 2.437 116 Q HA -0.119 4.226 4.340 0.008 0.000 0.210 116 Q C 1.346 177.295 176.000 -0.085 0.000 0.972 116 Q CA 1.377 57.090 55.803 -0.150 0.000 0.903 116 Q CB 0.043 28.717 28.738 -0.106 0.000 0.967 116 Q HN 0.447 nan 8.270 nan 0.000 0.486 117 L N 0.669 121.830 121.223 -0.103 0.000 2.640 117 L HA 0.271 4.616 4.340 0.008 0.000 0.230 117 L C 0.759 177.629 176.870 0.000 0.000 1.123 117 L CA -0.211 54.602 54.840 -0.045 0.000 0.900 117 L CB 0.537 42.564 42.059 -0.054 0.000 1.146 117 L HN -0.011 nan 8.230 nan 0.000 0.484 118 S N -0.445 115.264 115.700 0.016 0.000 2.433 118 S HA 0.189 4.665 4.470 0.008 0.000 0.310 118 S C 1.202 175.876 174.600 0.124 0.000 1.097 118 S CA -0.439 57.821 58.200 0.099 0.000 1.103 118 S CB 1.317 64.632 63.200 0.192 0.000 0.992 118 S HN 0.303 nan 8.310 nan 0.000 0.469 119 S N 2.994 118.753 115.700 0.098 0.000 2.481 119 S HA -0.082 4.393 4.470 0.008 0.000 0.231 119 S C 1.408 176.069 174.600 0.101 0.000 0.996 119 S CA 1.093 59.346 58.200 0.088 0.000 0.942 119 S CB -0.707 62.528 63.200 0.059 0.000 0.768 119 S HN 0.852 nan 8.310 nan 0.000 0.520 120 T N -2.179 112.451 114.554 0.126 0.000 3.086 120 T HA 0.221 4.576 4.350 0.008 0.000 0.250 120 T C 0.222 175.012 174.700 0.151 0.000 1.074 120 T CA -0.611 61.557 62.100 0.114 0.000 0.988 120 T CB -0.717 68.211 68.868 0.099 0.000 0.988 120 T HN 0.430 nan 8.240 nan 0.000 0.530 121 Y N 3.248 123.598 120.300 0.084 0.000 2.526 121 Y HA 0.392 4.946 4.550 0.007 0.000 0.330 121 Y C 0.073 176.014 175.900 0.067 0.000 1.156 121 Y CA -1.116 57.044 58.100 0.100 0.000 1.419 121 Y CB 0.372 38.877 38.460 0.074 0.000 1.250 121 Y HN 0.050 nan 8.280 nan 0.000 0.540 122 R N 4.863 124.949 120.500 -0.689 0.000 2.476 122 R HA 0.183 4.528 4.340 0.008 0.000 0.305 122 R C -1.504 174.285 176.300 -0.852 0.000 0.965 122 R CA -1.029 54.694 56.100 -0.628 0.000 0.867 122 R CB 1.202 31.360 30.300 -0.237 0.000 1.176 122 R HN 0.647 nan 8.270 nan 0.000 0.447 123 D N 3.293 123.261 120.400 -0.719 0.000 2.277 123 D HA 0.091 4.736 4.640 0.008 0.000 0.249 123 D C 0.544 176.772 176.300 -0.118 0.000 1.134 123 D CA -0.206 53.599 54.000 -0.325 0.000 0.863 123 D CB 1.216 41.964 40.800 -0.087 0.000 1.143 123 D HN 0.476 nan 8.370 nan 0.000 0.458 124 L N 3.554 124.759 121.223 -0.030 0.000 2.592 124 L HA 0.203 4.548 4.340 0.008 0.000 0.227 124 L C 0.737 177.621 176.870 0.022 0.000 1.127 124 L CA -0.141 54.699 54.840 0.000 0.000 0.884 124 L CB -0.190 41.886 42.059 0.028 0.000 1.065 124 L HN 0.450 nan 8.230 nan 0.000 0.457 125 R N 1.048 121.568 120.500 0.033 0.000 3.188 125 R HA -0.207 4.138 4.340 0.008 0.000 0.247 125 R C -0.114 176.212 176.300 0.044 0.000 0.918 125 R CA 0.654 56.778 56.100 0.040 0.000 0.629 125 R CB -1.541 28.774 30.300 0.024 0.000 1.087 125 R HN 0.265 nan 8.270 nan 0.000 0.462 126 K N -0.055 120.381 120.400 0.059 0.000 2.561 126 K HA 0.417 4.742 4.320 0.008 0.000 0.254 126 K C -0.395 176.253 176.600 0.080 0.000 0.942 126 K CA -0.132 56.191 56.287 0.060 0.000 0.818 126 K CB 1.794 34.327 32.500 0.055 0.000 1.306 126 K HN 0.181 nan 8.250 nan 0.000 0.435 127 G N 1.281 110.127 108.800 0.077 0.000 2.462 127 G HA2 0.643 4.608 3.960 0.008 0.000 0.319 127 G HA3 0.643 4.608 3.960 0.008 0.000 0.319 127 G C -1.339 173.626 174.900 0.108 0.000 1.171 127 G CA -0.546 44.612 45.100 0.098 0.000 0.920 127 G HN 0.393 nan 8.290 nan 0.000 0.499 128 V N 0.465 120.467 119.914 0.147 0.000 2.969 128 V HA 0.615 4.740 4.120 0.008 0.000 0.304 128 V C -2.058 174.113 176.094 0.128 0.000 1.192 128 V CA -0.992 61.382 62.300 0.124 0.000 0.962 128 V CB 1.954 33.852 31.823 0.126 0.000 1.045 128 V HN 0.823 nan 8.190 nan 0.000 0.428 129 Y N 6.022 126.255 120.300 -0.113 0.000 2.328 129 Y HA 0.771 5.325 4.550 0.007 0.000 0.337 129 Y C -0.952 174.695 175.900 -0.421 0.000 0.966 129 Y CA -0.991 56.980 58.100 -0.214 0.000 1.136 129 Y CB 1.828 40.208 38.460 -0.134 0.000 1.170 129 Y HN 0.416 nan 8.280 nan 0.000 0.470 130 V N 9.845 129.037 119.914 -1.203 0.000 2.357 130 V HA 0.432 4.557 4.120 0.008 0.000 0.281 130 V C -2.482 172.781 176.094 -1.385 0.000 1.015 130 V CA -1.507 59.929 62.300 -1.439 0.000 0.827 130 V CB 1.409 32.124 31.823 -1.846 0.000 1.018 130 V HN 0.690 nan 8.190 nan 0.000 0.432 131 P HA 0.570 nan 4.420 nan 0.000 0.296 131 P C -1.606 175.386 177.300 -0.513 0.000 1.310 131 P CA -0.528 62.179 63.100 -0.655 0.000 0.900 131 P CB 1.850 33.234 31.700 -0.526 0.000 1.111 132 Y N -0.872 119.323 120.300 -0.175 0.000 2.686 132 Y HA 0.309 4.864 4.550 0.008 0.000 0.330 132 Y C 2.242 178.131 175.900 -0.019 0.000 1.082 132 Y CA -0.554 57.508 58.100 -0.063 0.000 1.158 132 Y CB 0.604 39.082 38.460 0.031 0.000 1.333 132 Y HN 0.166 nan 8.280 nan 0.000 0.519 133 T N -0.595 114.070 114.554 0.185 0.000 2.746 133 T HA -0.214 4.141 4.350 0.008 0.000 0.267 133 T C 1.681 176.447 174.700 0.110 0.000 1.039 133 T CA 1.914 64.075 62.100 0.102 0.000 1.142 133 T CB -0.161 68.747 68.868 0.066 0.000 0.866 133 T HN 0.532 nan 8.240 nan 0.000 0.444 134 Q N 1.338 121.218 119.800 0.134 0.000 2.016 134 Q HA 0.152 4.497 4.340 0.008 0.000 0.200 134 Q C 1.015 177.098 176.000 0.139 0.000 0.978 134 Q CA 1.648 57.516 55.803 0.109 0.000 0.833 134 Q CB -0.506 28.277 28.738 0.075 0.000 0.895 134 Q HN 0.534 nan 8.270 nan 0.000 0.427 135 G N -1.270 107.652 108.800 0.203 0.000 2.731 135 G HA2 0.579 4.545 3.960 0.008 0.000 0.309 135 G HA3 0.579 4.545 3.960 0.008 0.000 0.309 135 G C -1.643 173.424 174.900 0.278 0.000 1.273 135 G CA -0.332 44.906 45.100 0.231 0.000 0.798 135 G HN 0.265 nan 8.290 nan 0.000 0.509 136 K N -1.309 119.231 120.400 0.234 0.000 2.578 136 K HA 0.641 4.966 4.320 0.008 0.000 0.287 136 K C -1.488 175.145 176.600 0.055 0.000 1.010 136 K CA -1.077 55.252 56.287 0.069 0.000 0.889 136 K CB 2.215 34.736 32.500 0.034 0.000 1.514 136 K HN 0.991 nan 8.250 nan 0.000 0.424 137 W N -0.035 121.203 121.300 -0.104 0.000 3.075 137 W HA 0.565 5.228 4.660 0.005 0.000 0.334 137 W C -1.562 174.956 176.519 -0.003 0.000 1.243 137 W CA -0.661 56.599 57.345 -0.141 0.000 1.170 137 W CB 1.152 30.332 29.460 -0.467 0.000 1.452 137 W HN 0.624 nan 8.180 nan 0.000 0.572 138 E N 0.511 121.013 120.200 0.504 0.000 2.266 138 E HA 0.658 5.013 4.350 0.008 0.000 0.268 138 E C -0.306 176.567 176.600 0.455 0.000 0.879 138 E CA -0.654 56.002 56.400 0.426 0.000 0.762 138 E CB 2.730 32.578 29.700 0.248 0.000 1.199 138 E HN 0.690 nan 8.360 nan 0.000 0.422 139 G N 1.497 110.556 108.800 0.432 0.000 2.687 139 G HA2 0.421 4.386 3.960 0.008 0.000 0.291 139 G HA3 0.421 4.386 3.960 0.008 0.000 0.291 139 G C -1.331 173.684 174.900 0.191 0.000 1.420 139 G CA -0.664 44.586 45.100 0.249 0.000 0.796 139 G HN 0.394 nan 8.290 nan 0.000 0.485 140 E N 0.066 120.340 120.200 0.124 0.000 2.158 140 E HA 0.431 4.786 4.350 0.008 0.000 0.271 140 E C -0.401 176.282 176.600 0.139 0.000 0.911 140 E CA -0.482 55.991 56.400 0.123 0.000 0.767 140 E CB 2.434 32.195 29.700 0.100 0.000 1.120 140 E HN 0.251 nan 8.360 nan 0.000 0.405 141 L N 2.265 123.572 121.223 0.141 0.000 2.395 141 L HA 0.618 4.963 4.340 0.008 0.000 0.269 141 L C 0.733 177.693 176.870 0.150 0.000 1.133 141 L CA -0.016 54.907 54.840 0.139 0.000 0.812 141 L CB 0.856 42.985 42.059 0.118 0.000 1.125 141 L HN 0.711 nan 8.230 nan 0.000 0.452 142 G N 0.478 109.374 108.800 0.160 0.000 2.489 142 G HA2 0.573 4.538 3.960 0.008 0.000 0.305 142 G HA3 0.573 4.538 3.960 0.008 0.000 0.305 142 G C -1.270 173.709 174.900 0.131 0.000 1.311 142 G CA 0.002 45.183 45.100 0.135 0.000 0.813 142 G HN 0.607 nan 8.290 nan 0.000 0.480 143 T N -2.143 112.461 114.554 0.083 0.000 2.896 143 T HA 0.781 5.136 4.350 0.008 0.000 0.297 143 T C -1.585 173.209 174.700 0.158 0.000 1.108 143 T CA -0.570 61.599 62.100 0.114 0.000 1.004 143 T CB 2.972 71.875 68.868 0.058 0.000 1.159 143 T HN 0.726 nan 8.240 nan 0.000 0.499 144 D N -0.260 120.244 120.400 0.173 0.000 2.725 144 D HA 0.310 4.956 4.640 0.008 0.000 0.292 144 D C -1.092 175.296 176.300 0.146 0.000 1.288 144 D CA -0.621 53.493 54.000 0.189 0.000 0.784 144 D CB 1.717 42.686 40.800 0.281 0.000 1.308 144 D HN 0.701 nan 8.370 nan 0.000 0.429 145 L N 1.096 122.394 121.223 0.126 0.000 2.331 145 L HA 0.506 4.851 4.340 0.008 0.000 0.278 145 L C -0.134 176.802 176.870 0.111 0.000 1.106 145 L CA -0.568 54.333 54.840 0.101 0.000 0.824 145 L CB 1.159 43.265 42.059 0.078 0.000 1.142 145 L HN 0.082 nan 8.230 nan 0.000 0.443 146 V N 2.149 122.140 119.914 0.128 0.000 2.735 146 V HA 0.590 4.715 4.120 0.008 0.000 0.310 146 V C -0.251 175.912 176.094 0.115 0.000 1.061 146 V CA -0.432 61.953 62.300 0.141 0.000 0.913 146 V CB 2.139 34.108 31.823 0.244 0.000 1.005 146 V HN 0.852 nan 8.190 nan 0.000 0.428 147 S N 3.342 119.081 115.700 0.065 0.000 2.627 147 S HA 0.737 5.213 4.470 0.008 0.000 0.283 147 S C -0.895 173.711 174.600 0.009 0.000 1.127 147 S CA -0.583 57.645 58.200 0.046 0.000 0.863 147 S CB 2.031 65.245 63.200 0.024 0.000 1.121 147 S HN 0.553 nan 8.310 nan 0.000 0.479 148 I N 2.494 123.069 120.570 0.009 0.000 2.466 148 I HA 0.275 4.450 4.170 0.008 0.000 0.279 148 I C -2.075 174.021 176.117 -0.035 0.000 1.033 148 I CA -2.189 59.104 61.300 -0.012 0.000 1.123 148 I CB 1.874 39.880 38.000 0.011 0.000 1.237 148 I HN 0.382 nan 8.210 nan 0.000 0.460 149 P HA -0.202 nan 4.420 nan 0.000 0.217 149 P C 0.450 177.540 177.300 -0.350 0.000 1.162 149 P CA 1.614 64.559 63.100 -0.258 0.000 0.901 149 P CB 0.048 31.533 31.700 -0.359 0.000 0.793 150 H N -1.056 118.039 119.070 0.042 0.000 2.498 150 H HA 0.537 5.098 4.556 0.009 0.000 0.239 150 H C 0.969 176.330 175.328 0.054 0.000 1.586 150 H CA 0.108 56.184 56.048 0.048 0.000 1.164 150 H CB -0.258 29.530 29.762 0.043 0.000 1.597 150 H HN 0.138 nan 8.280 nan 0.000 0.516 151 G N 0.989 109.850 108.800 0.101 0.000 2.976 151 G HA2 0.266 4.231 3.960 0.008 0.000 0.276 151 G HA3 0.266 4.231 3.960 0.008 0.000 0.276 151 G C -2.781 172.179 174.900 0.100 0.000 1.207 151 G CA -1.100 44.063 45.100 0.105 0.000 0.803 151 G HN -0.027 nan 8.290 nan 0.000 0.572 152 P HA 0.141 nan 4.420 nan 0.000 0.272 152 P C -0.803 176.534 177.300 0.061 0.000 1.223 152 P CA -0.246 62.910 63.100 0.093 0.000 0.784 152 P CB 0.782 32.529 31.700 0.078 0.000 0.923 153 N N 1.369 120.103 118.700 0.056 0.000 3.298 153 N HA 0.208 4.953 4.740 0.008 0.000 0.292 153 N C -0.026 175.503 175.510 0.031 0.000 1.271 153 N CA 0.012 53.084 53.050 0.037 0.000 1.184 153 N CB 0.011 38.519 38.487 0.034 0.000 1.452 153 N HN 0.286 nan 8.380 nan 0.000 0.534 154 V N -2.195 117.734 119.914 0.026 0.000 3.159 154 V HA 0.689 4.814 4.120 0.008 0.000 0.308 154 V C -0.154 175.949 176.094 0.015 0.000 1.190 154 V CA -0.674 61.635 62.300 0.016 0.000 1.037 154 V CB 2.204 34.029 31.823 0.003 0.000 1.060 154 V HN 0.048 nan 8.190 nan 0.000 0.437 155 T N 2.039 116.598 114.554 0.009 0.000 2.848 155 T HA 0.767 5.122 4.350 0.008 0.000 0.285 155 T C -0.539 174.160 174.700 -0.002 0.000 0.995 155 T CA -0.309 61.802 62.100 0.018 0.000 0.970 155 T CB 1.438 70.320 68.868 0.024 0.000 0.976 155 T HN 1.580 nan 8.240 nan 0.000 0.441 156 V N 1.232 121.149 119.914 0.004 0.000 2.962 156 V HA 0.743 4.868 4.120 0.008 0.000 0.313 156 V C -0.456 175.645 176.094 0.011 0.000 1.099 156 V CA -1.510 60.766 62.300 -0.040 0.000 0.971 156 V CB 2.004 33.730 31.823 -0.163 0.000 1.028 156 V HN 0.839 nan 8.190 nan 0.000 0.430 157 R N 2.080 122.578 120.500 -0.004 0.000 2.221 157 R HA 0.800 5.145 4.340 0.008 0.000 0.327 157 R C -0.297 176.026 176.300 0.039 0.000 1.033 157 R CA 0.339 56.461 56.100 0.037 0.000 0.887 157 R CB 0.929 31.243 30.300 0.023 0.000 1.057 157 R HN 1.260 nan 8.270 nan 0.000 0.455 158 A N 3.981 126.872 122.820 0.119 0.000 2.479 158 A HA 0.452 4.777 4.320 0.008 0.000 0.296 158 A C -1.075 176.640 177.584 0.219 0.000 1.121 158 A CA -1.076 51.059 52.037 0.164 0.000 0.743 158 A CB 1.326 20.499 19.000 0.289 0.000 1.323 158 A HN 0.768 nan 8.150 nan 0.000 0.415 159 N N 0.204 119.036 118.700 0.220 0.000 2.518 159 N HA 0.434 5.179 4.740 0.008 0.000 0.266 159 N C -0.921 174.748 175.510 0.265 0.000 1.196 159 N CA 0.588 53.760 53.050 0.204 0.000 0.947 159 N CB 0.712 39.302 38.487 0.171 0.000 1.098 159 N HN 0.513 nan 8.380 nan 0.000 0.450 160 I N 0.697 121.359 120.570 0.154 0.000 2.571 160 I HA 0.301 4.476 4.170 0.008 0.000 0.289 160 I C -0.512 175.602 176.117 -0.005 0.000 1.115 160 I CA -0.966 60.324 61.300 -0.017 0.000 1.045 160 I CB 1.992 39.937 38.000 -0.090 0.000 1.238 160 I HN 0.375 nan 8.210 nan 0.000 0.424 161 A N 4.930 127.678 122.820 -0.120 0.000 2.252 161 A HA 0.781 5.106 4.320 0.008 0.000 0.309 161 A C 0.163 177.621 177.584 -0.209 0.000 1.285 161 A CA -0.434 51.546 52.037 -0.095 0.000 0.900 161 A CB 0.640 19.577 19.000 -0.106 0.000 1.157 161 A HN 0.795 nan 8.150 nan 0.000 0.536 162 A N 4.041 126.836 122.820 -0.042 0.000 2.343 162 A HA 0.533 4.858 4.320 0.008 0.000 0.305 162 A C 0.097 177.636 177.584 -0.076 0.000 1.308 162 A CA -0.327 51.702 52.037 -0.013 0.000 0.949 162 A CB -0.477 18.556 19.000 0.055 0.000 1.148 162 A HN 0.773 nan 8.150 nan 0.000 0.545 163 I N 3.466 123.936 120.570 -0.168 0.000 2.505 163 I HA 0.024 4.199 4.170 0.008 0.000 0.287 163 I C 1.570 177.688 176.117 0.002 0.000 1.104 163 I CA 0.410 61.635 61.300 -0.125 0.000 1.387 163 I CB 0.909 38.781 38.000 -0.214 0.000 1.404 163 I HN 0.839 nan 8.210 nan 0.000 0.528 164 T N 1.210 115.793 114.554 0.049 0.000 2.990 164 T HA 0.285 4.640 4.350 0.008 0.000 0.249 164 T C 0.487 175.229 174.700 0.071 0.000 1.039 164 T CA -0.073 62.045 62.100 0.029 0.000 1.036 164 T CB 0.293 69.176 68.868 0.024 0.000 0.994 164 T HN 0.559 nan 8.240 nan 0.000 0.489 165 E N 0.837 121.118 120.200 0.135 0.000 2.343 165 E HA 0.592 4.947 4.350 0.008 0.000 0.278 165 E C -1.444 175.291 176.600 0.225 0.000 0.910 165 E CA -0.797 55.698 56.400 0.159 0.000 0.757 165 E CB 2.456 32.226 29.700 0.117 0.000 1.218 165 E HN 0.385 nan 8.360 nan 0.000 0.435 166 S N 1.264 117.112 115.700 0.247 0.000 2.570 166 S HA 0.629 5.104 4.470 0.008 0.000 0.270 166 S C -1.682 173.065 174.600 0.246 0.000 1.149 166 S CA -0.993 57.359 58.200 0.253 0.000 0.837 166 S CB 2.228 65.566 63.200 0.230 0.000 1.124 166 S HN 0.432 nan 8.310 nan 0.000 0.465 167 D N 0.381 120.918 120.400 0.229 0.000 2.686 167 D HA 0.387 5.032 4.640 0.008 0.000 0.249 167 D C -0.716 175.715 176.300 0.218 0.000 1.260 167 D CA -0.390 53.731 54.000 0.201 0.000 0.910 167 D CB 0.903 41.797 40.800 0.156 0.000 1.323 167 D HN 0.741 nan 8.370 nan 0.000 0.561 168 K N 2.012 122.542 120.400 0.217 0.000 3.088 168 K HA -0.259 4.066 4.320 0.008 0.000 0.273 168 K C 0.285 177.013 176.600 0.214 0.000 1.111 168 K CA 0.637 57.046 56.287 0.203 0.000 0.803 168 K CB -1.361 31.235 32.500 0.160 0.000 1.226 168 K HN 0.417 nan 8.250 nan 0.000 0.485 169 F N 0.271 120.239 119.950 0.031 0.000 2.289 169 F HA 0.249 4.783 4.527 0.011 0.000 0.280 169 F C 0.743 176.477 175.800 -0.111 0.000 1.045 169 F CA 0.118 58.068 58.000 -0.084 0.000 1.236 169 F CB 0.239 39.104 39.000 -0.225 0.000 1.116 169 F HN -0.057 nan 8.300 nan 0.000 0.550 170 F N 2.027 121.955 119.950 -0.037 0.000 2.518 170 F HA 0.237 4.767 4.527 0.007 0.000 0.359 170 F C 0.094 175.775 175.800 -0.197 0.000 1.118 170 F CA -0.055 57.728 58.000 -0.362 0.000 1.287 170 F CB 0.207 38.977 39.000 -0.383 0.000 1.132 170 F HN -0.232 nan 8.300 nan 0.000 0.587 171 I N 2.517 122.877 120.570 -0.351 0.000 2.404 171 I HA 0.143 4.318 4.170 0.008 0.000 0.293 171 I C -0.004 175.838 176.117 -0.457 0.000 0.992 171 I CA -0.666 60.452 61.300 -0.304 0.000 1.149 171 I CB 1.461 39.249 38.000 -0.354 0.000 1.315 171 I HN 0.592 nan 8.210 nan 0.000 0.446 172 N N 4.561 122.795 118.700 -0.777 0.000 2.440 172 N HA 0.079 4.824 4.740 0.008 0.000 0.265 172 N C 1.040 176.251 175.510 -0.497 0.000 1.239 172 N CA 0.961 53.404 53.050 -1.012 0.000 0.909 172 N CB 0.462 38.090 38.487 -1.433 0.000 1.066 172 N HN 0.992 nan 8.380 nan 0.000 0.474 173 G N 1.780 110.366 108.800 -0.358 0.000 2.179 173 G HA2 -0.355 3.610 3.960 0.008 0.000 0.260 173 G HA3 -0.355 3.610 3.960 0.008 0.000 0.260 173 G C 0.928 175.701 174.900 -0.211 0.000 0.977 173 G CA 0.612 45.572 45.100 -0.233 0.000 0.641 173 G HN 0.765 nan 8.290 nan 0.000 0.533 174 S N 0.059 115.565 115.700 -0.323 0.000 2.428 174 S HA -0.002 4.473 4.470 0.008 0.000 0.230 174 S C 1.422 175.867 174.600 -0.259 0.000 1.014 174 S CA 1.406 59.414 58.200 -0.321 0.000 0.957 174 S CB -0.218 62.529 63.200 -0.754 0.000 0.784 174 S HN 1.640 nan 8.310 nan 0.000 0.499 175 N N 0.245 118.758 118.700 -0.312 0.000 2.909 175 N HA -0.119 4.626 4.740 0.008 0.000 0.242 175 N C -0.390 174.862 175.510 -0.429 0.000 0.975 175 N CA 1.483 54.376 53.050 -0.263 0.000 0.921 175 N CB -1.850 36.547 38.487 -0.150 0.000 1.112 175 N HN 0.885 nan 8.380 nan 0.000 0.581 176 W N -0.407 120.641 121.300 -0.419 0.000 2.627 176 W HA 0.689 5.353 4.660 0.007 0.000 0.339 176 W C 0.103 176.533 176.519 -0.147 0.000 1.058 176 W CA -0.631 56.487 57.345 -0.379 0.000 1.223 176 W CB 0.532 29.809 29.460 -0.305 0.000 1.389 176 W HN -0.031 nan 8.180 nan 0.000 0.541 177 E N 1.271 121.623 120.200 0.254 0.000 2.660 177 E HA 0.374 4.729 4.350 0.008 0.000 0.216 177 E C 0.480 177.331 176.600 0.418 0.000 0.986 177 E CA -0.052 56.453 56.400 0.175 0.000 1.037 177 E CB 1.333 31.004 29.700 -0.049 0.000 1.041 177 E HN 0.652 nan 8.360 nan 0.000 0.480 178 G N 0.185 109.300 108.800 0.525 0.000 2.550 178 G HA2 0.545 4.510 3.960 0.008 0.000 0.293 178 G HA3 0.545 4.510 3.960 0.008 0.000 0.293 178 G C -1.856 173.149 174.900 0.174 0.000 1.402 178 G CA -0.719 44.586 45.100 0.342 0.000 0.784 178 G HN 0.067 nan 8.290 nan 0.000 0.482 179 I N -0.287 120.352 120.570 0.114 0.000 2.582 179 I HA 0.664 4.839 4.170 0.008 0.000 0.292 179 I C -1.499 174.714 176.117 0.160 0.000 1.066 179 I CA -1.247 60.072 61.300 0.033 0.000 1.053 179 I CB 2.075 40.171 38.000 0.160 0.000 1.241 179 I HN 0.449 nan 8.210 nan 0.000 0.421 180 L N 7.817 129.070 121.223 0.051 0.000 2.313 180 L HA 0.596 4.941 4.340 0.008 0.000 0.273 180 L C 0.048 176.915 176.870 -0.005 0.000 1.028 180 L CA -0.091 54.763 54.840 0.023 0.000 0.871 180 L CB 0.842 42.777 42.059 -0.208 0.000 1.242 180 L HN 0.625 nan 8.230 nan 0.000 0.434 181 G N 5.042 113.905 108.800 0.105 0.000 2.372 181 G HA2 0.333 4.298 3.960 0.008 0.000 0.286 181 G HA3 0.333 4.298 3.960 0.008 0.000 0.286 181 G C 0.515 175.432 174.900 0.027 0.000 1.153 181 G CA -0.361 44.793 45.100 0.089 0.000 0.985 181 G HN 0.728 nan 8.290 nan 0.000 0.429 182 L N 1.979 123.172 121.223 -0.050 0.000 2.607 182 L HA 0.240 4.585 4.340 0.008 0.000 0.228 182 L C 1.910 178.773 176.870 -0.013 0.000 1.123 182 L CA -0.157 54.615 54.840 -0.113 0.000 0.890 182 L CB -0.120 41.675 42.059 -0.440 0.000 1.103 182 L HN 0.579 nan 8.230 nan 0.000 0.468 183 A N -0.801 121.993 122.820 -0.044 0.000 2.251 183 A HA 0.372 4.697 4.320 0.008 0.000 0.278 183 A C -0.546 176.833 177.584 -0.342 0.000 1.206 183 A CA -0.197 51.652 52.037 -0.313 0.000 0.822 183 A CB 0.014 18.895 19.000 -0.198 0.000 1.187 183 A HN 0.099 nan 8.150 nan 0.000 0.504 184 Y N -1.497 118.701 120.300 -0.169 0.000 2.299 184 Y HA 0.377 4.932 4.550 0.008 0.000 0.335 184 Y C 1.711 177.597 175.900 -0.023 0.000 1.287 184 Y CA 0.317 58.382 58.100 -0.057 0.000 1.424 184 Y CB 0.624 39.055 38.460 -0.049 0.000 1.326 184 Y HN 0.661 nan 8.280 nan 0.000 0.567 185 A N 0.507 123.444 122.820 0.195 0.000 2.024 185 A HA -0.233 4.092 4.320 0.008 0.000 0.220 185 A C 2.009 179.638 177.584 0.075 0.000 1.164 185 A CA 1.866 53.968 52.037 0.109 0.000 0.643 185 A CB -0.793 18.267 19.000 0.099 0.000 0.806 185 A HN 0.961 nan 8.150 nan 0.000 0.451 186 E N 0.163 120.418 120.200 0.092 0.000 2.130 186 E HA -0.199 4.156 4.350 0.008 0.000 0.196 186 E C 1.527 178.152 176.600 0.042 0.000 0.998 186 E CA 1.604 58.043 56.400 0.064 0.000 0.806 186 E CB -0.246 29.508 29.700 0.090 0.000 0.738 186 E HN 0.845 nan 8.360 nan 0.000 0.459 187 I N -2.401 118.169 120.570 0.000 0.000 3.904 187 I HA 0.391 4.566 4.170 0.008 0.000 0.333 187 I C 0.444 176.514 176.117 -0.078 0.000 1.361 187 I CA -0.590 60.658 61.300 -0.087 0.000 1.116 187 I CB 0.384 38.199 38.000 -0.308 0.000 1.028 187 I HN -0.102 nan 8.210 nan 0.000 0.398 188 A N 1.566 124.373 122.820 -0.023 0.000 2.407 188 A HA 0.625 4.950 4.320 0.008 0.000 0.248 188 A C -0.058 177.510 177.584 -0.027 0.000 1.082 188 A CA -0.254 51.781 52.037 -0.004 0.000 0.785 188 A CB 0.380 19.404 19.000 0.041 0.000 1.020 188 A HN 0.400 nan 8.150 nan 0.000 0.489 189 R N 1.768 122.244 120.500 -0.041 0.000 2.474 189 R HA 0.461 4.806 4.340 0.008 0.000 0.295 189 R C -1.838 174.460 176.300 -0.004 0.000 0.980 189 R CA -2.389 53.669 56.100 -0.070 0.000 0.934 189 R CB 0.872 31.060 30.300 -0.186 0.000 1.101 189 R HN 0.533 nan 8.270 nan 0.000 0.469 190 P HA -0.039 nan 4.420 nan 0.000 0.227 190 P C -0.869 176.423 177.300 -0.015 0.000 1.161 190 P CA 0.866 63.955 63.100 -0.019 0.000 0.788 190 P CB 0.451 32.155 31.700 0.005 0.000 0.822 191 D N -1.957 118.444 120.400 0.001 0.000 2.692 191 D HA 0.075 4.720 4.640 0.008 0.000 0.303 191 D C -0.124 176.185 176.300 0.015 0.000 1.278 191 D CA -0.650 53.352 54.000 0.004 0.000 0.852 191 D CB -0.331 40.474 40.800 0.007 0.000 1.375 191 D HN -0.312 nan 8.370 nan 0.000 0.453 192 D N -0.779 119.631 120.400 0.016 0.000 2.378 192 D HA -0.089 4.556 4.640 0.008 0.000 0.227 192 D C 1.229 177.548 176.300 0.031 0.000 1.012 192 D CA 0.812 54.828 54.000 0.027 0.000 0.905 192 D CB -0.387 40.427 40.800 0.023 0.000 0.895 192 D HN 0.294 nan 8.370 nan 0.000 0.532 193 S N -0.666 115.051 115.700 0.027 0.000 2.501 193 S HA 0.011 4.486 4.470 0.008 0.000 0.220 193 S C 0.841 175.464 174.600 0.038 0.000 0.997 193 S CA -0.584 57.633 58.200 0.028 0.000 0.919 193 S CB -0.416 62.797 63.200 0.022 0.000 0.778 193 S HN 0.207 nan 8.310 nan 0.000 0.523 194 L N 3.432 124.683 121.223 0.047 0.000 2.401 194 L HA 0.369 4.714 4.340 0.008 0.000 0.283 194 L C 0.208 177.123 176.870 0.074 0.000 1.151 194 L CA -0.188 54.691 54.840 0.064 0.000 0.942 194 L CB -0.099 42.006 42.059 0.075 0.000 1.283 194 L HN 0.283 nan 8.230 nan 0.000 0.442 195 E N 6.135 126.374 120.200 0.066 0.000 2.585 195 E HA 0.039 4.394 4.350 0.008 0.000 0.252 195 E C -2.121 174.534 176.600 0.092 0.000 0.981 195 E CA -1.274 55.166 56.400 0.065 0.000 0.943 195 E CB 0.554 30.277 29.700 0.038 0.000 0.923 195 E HN 0.432 nan 8.360 nan 0.000 0.486 196 P HA -0.030 nan 4.420 nan 0.000 0.272 196 P C -0.056 177.324 177.300 0.133 0.000 1.230 196 P CA -0.198 62.986 63.100 0.140 0.000 0.788 196 P CB 0.380 32.153 31.700 0.123 0.000 0.949 197 F N 1.408 121.376 119.950 0.030 0.000 2.091 197 F HA -0.225 4.306 4.527 0.006 0.000 0.299 197 F C 1.950 177.715 175.800 -0.059 0.000 1.103 197 F CA 1.546 59.506 58.000 -0.065 0.000 1.228 197 F CB -0.652 38.195 39.000 -0.254 0.000 0.984 197 F HN 0.197 nan 8.300 nan 0.000 0.477 198 F N 1.329 121.219 119.950 -0.100 0.000 2.216 198 F HA -0.148 4.384 4.527 0.008 0.000 0.300 198 F C 1.959 177.647 175.800 -0.186 0.000 1.085 198 F CA 2.076 59.966 58.000 -0.183 0.000 1.326 198 F CB -0.655 38.324 39.000 -0.036 0.000 1.027 198 F HN 0.015 nan 8.300 nan 0.000 0.497 199 D N -1.085 119.323 120.400 0.012 0.000 2.117 199 D HA -0.164 4.481 4.640 0.008 0.000 0.197 199 D C 2.372 178.577 176.300 -0.159 0.000 0.987 199 D CA 1.605 55.597 54.000 -0.013 0.000 0.829 199 D CB -0.176 40.656 40.800 0.055 0.000 0.961 199 D HN 0.138 nan 8.370 nan 0.000 0.460 200 S N 0.203 115.760 115.700 -0.238 0.000 2.368 200 S HA -0.118 4.357 4.470 0.008 0.000 0.225 200 S C 1.789 176.152 174.600 -0.395 0.000 1.030 200 S CA 0.361 58.396 58.200 -0.275 0.000 0.999 200 S CB -0.295 62.743 63.200 -0.271 0.000 0.844 200 S HN 0.184 nan 8.310 nan 0.000 0.459 201 L N 1.989 122.818 121.223 -0.657 0.000 1.989 201 L HA -0.081 4.264 4.340 0.008 0.000 0.211 201 L C 2.201 178.787 176.870 -0.473 0.000 1.071 201 L CA 1.734 56.169 54.840 -0.675 0.000 0.749 201 L CB -0.758 40.707 42.059 -0.990 0.000 0.890 201 L HN 0.136 nan 8.230 nan 0.000 0.431 202 V N -0.185 119.444 119.914 -0.475 0.000 2.358 202 V HA -0.290 3.835 4.120 0.008 0.000 0.246 202 V C 2.654 178.629 176.094 -0.199 0.000 1.047 202 V CA 2.110 64.235 62.300 -0.291 0.000 1.035 202 V CB -0.686 31.028 31.823 -0.181 0.000 0.658 202 V HN 0.544 nan 8.190 nan 0.000 0.452 203 K N -0.256 120.036 120.400 -0.180 0.000 2.097 203 K HA -0.193 4.132 4.320 0.008 0.000 0.205 203 K C 2.077 178.583 176.600 -0.157 0.000 1.050 203 K CA 1.536 57.741 56.287 -0.137 0.000 0.938 203 K CB -0.029 32.409 32.500 -0.103 0.000 0.718 203 K HN 0.527 nan 8.250 nan 0.000 0.442 204 Q N -0.076 119.617 119.800 -0.177 0.000 2.424 204 Q HA 0.005 4.351 4.340 0.008 0.000 0.204 204 Q C 0.500 176.398 176.000 -0.170 0.000 0.933 204 Q CA 0.797 56.506 55.803 -0.156 0.000 0.929 204 Q CB 0.929 29.584 28.738 -0.139 0.000 1.037 204 Q HN 0.389 nan 8.270 nan 0.000 0.511 205 T N -3.914 110.518 114.554 -0.203 0.000 2.724 205 T HA 0.288 4.643 4.350 0.008 0.000 0.274 205 T C -0.076 174.461 174.700 -0.271 0.000 0.984 205 T CA -0.750 61.246 62.100 -0.173 0.000 1.024 205 T CB 0.851 69.662 68.868 -0.095 0.000 1.320 205 T HN 0.019 nan 8.240 nan 0.000 0.555 206 H N -1.070 117.978 119.070 -0.036 0.000 2.542 206 H HA 0.507 5.068 4.556 0.009 0.000 0.283 206 H C 0.098 175.424 175.328 -0.003 0.000 1.059 206 H CA -0.265 55.775 56.048 -0.014 0.000 1.162 206 H CB 0.003 29.766 29.762 0.002 0.000 1.539 206 H HN 0.271 nan 8.280 nan 0.000 0.543 207 V N 3.221 123.161 119.914 0.043 0.000 2.529 207 V HA 0.035 4.160 4.120 0.008 0.000 0.292 207 V C -1.769 174.351 176.094 0.043 0.000 1.028 207 V CA -1.410 60.912 62.300 0.037 0.000 1.074 207 V CB 0.604 32.395 31.823 -0.052 0.000 0.958 207 V HN 0.207 nan 8.190 nan 0.000 0.481 208 P HA 0.019 nan 4.420 nan 0.000 0.267 208 P C -0.084 177.315 177.300 0.165 0.000 1.200 208 P CA -0.135 63.036 63.100 0.117 0.000 0.772 208 P CB 0.282 32.060 31.700 0.130 0.000 0.855 209 N N 3.045 121.852 118.700 0.178 0.000 2.971 209 N HA 0.229 4.974 4.740 0.008 0.000 0.294 209 N C -0.928 174.770 175.510 0.314 0.000 1.210 209 N CA 0.264 53.498 53.050 0.306 0.000 1.157 209 N CB -1.147 37.474 38.487 0.223 0.000 1.450 209 N HN 0.342 nan 8.380 nan 0.000 0.527 210 L N 1.687 123.142 121.223 0.386 0.000 2.731 210 L HA 0.534 4.879 4.340 0.008 0.000 0.256 210 L C -1.925 175.055 176.870 0.182 0.000 0.947 210 L CA -0.905 54.015 54.840 0.134 0.000 0.914 210 L CB 0.857 42.937 42.059 0.035 0.000 1.470 210 L HN 0.156 nan 8.230 nan 0.000 0.421 211 F N 1.323 121.194 119.950 -0.131 0.000 2.626 211 F HA 0.923 5.455 4.527 0.009 0.000 0.311 211 F C -0.982 174.731 175.800 -0.145 0.000 1.088 211 F CA -0.352 57.557 58.000 -0.151 0.000 0.949 211 F CB 1.758 40.592 39.000 -0.278 0.000 1.322 211 F HN 0.524 nan 8.300 nan 0.000 0.461 212 S N 1.993 117.705 115.700 0.020 0.000 2.548 212 S HA 0.867 5.342 4.470 0.008 0.000 0.286 212 S C -1.579 173.062 174.600 0.068 0.000 1.098 212 S CA -0.837 57.275 58.200 -0.146 0.000 0.930 212 S CB 1.912 64.866 63.200 -0.409 0.000 1.070 212 S HN 0.871 nan 8.310 nan 0.000 0.480 213 L N 1.786 123.025 121.223 0.026 0.000 2.385 213 L HA 0.570 4.915 4.340 0.008 0.000 0.273 213 L C -0.481 176.490 176.870 0.169 0.000 0.990 213 L CA -0.421 54.490 54.840 0.119 0.000 0.821 213 L CB 2.118 44.251 42.059 0.123 0.000 1.279 213 L HN 0.796 nan 8.230 nan 0.000 0.412 214 Q N 4.851 124.754 119.800 0.173 0.000 2.456 214 Q HA 0.473 4.818 4.340 0.008 0.000 0.252 214 Q C -1.656 174.296 176.000 -0.080 0.000 1.042 214 Q CA -0.540 55.343 55.803 0.133 0.000 0.766 214 Q CB 1.204 29.996 28.738 0.089 0.000 1.196 214 Q HN 0.626 nan 8.270 nan 0.000 0.504 215 L N 3.288 124.401 121.223 -0.183 0.000 2.276 215 L HA 0.461 4.806 4.340 0.008 0.000 0.286 215 L C -0.584 176.098 176.870 -0.313 0.000 1.061 215 L CA -0.818 53.709 54.840 -0.522 0.000 0.807 215 L CB 1.205 42.842 42.059 -0.704 0.000 1.177 215 L HN 0.656 nan 8.230 nan 0.000 0.429 216 c N 3.236 121.690 118.600 -0.243 0.000 2.239 216 c HA 0.499 5.074 4.570 0.008 0.000 0.323 216 c C 1.057 175.184 174.090 0.062 0.000 1.205 216 c CA -0.954 55.345 56.329 -0.051 0.000 1.584 216 c CB 0.119 42.611 42.510 -0.031 0.000 2.201 216 c HN 0.926 nan 8.230 nan 0.000 0.475 217 G N 1.828 110.653 108.800 0.042 0.000 2.432 217 G HA2 0.454 4.419 3.960 0.008 0.000 0.257 217 G HA3 0.454 4.419 3.960 0.008 0.000 0.257 217 G C 0.820 175.655 174.900 -0.109 0.000 1.238 217 G CA 0.252 45.372 45.100 0.034 0.000 0.838 217 G HN 0.958 nan 8.290 nan 0.000 0.547 218 A N 1.112 123.784 122.820 -0.248 0.000 1.968 218 A HA 0.385 4.710 4.320 0.008 0.000 0.217 218 A C 2.181 179.368 177.584 -0.663 0.000 1.169 218 A CA 1.807 53.498 52.037 -0.578 0.000 0.638 218 A CB -0.504 17.923 19.000 -0.956 0.000 0.812 218 A HN 2.307 nan 8.150 nan 0.000 0.446 219 G N -2.672 105.909 108.800 -0.365 0.000 2.176 219 G HA2 -0.175 3.790 3.960 0.008 0.000 0.232 219 G HA3 -0.175 3.790 3.960 0.008 0.000 0.232 219 G C 0.127 175.112 174.900 0.142 0.000 0.986 219 G CA 0.365 45.421 45.100 -0.073 0.000 0.643 219 G HN 1.441 nan 8.290 nan 0.000 0.522 220 F N -2.029 117.965 119.950 0.073 0.000 2.711 220 F HA 0.799 5.332 4.527 0.009 0.000 0.313 220 F C -2.916 172.890 175.800 0.011 0.000 1.141 220 F CA -2.892 55.135 58.000 0.044 0.000 0.941 220 F CB 0.114 39.135 39.000 0.035 0.000 1.349 220 F HN -0.043 nan 8.300 nan 0.000 0.464 221 P HA 0.419 nan 4.420 nan 0.000 0.271 221 P C -1.179 176.210 177.300 0.149 0.000 1.218 221 P CA -0.133 63.024 63.100 0.095 0.000 0.780 221 P CB 0.803 32.537 31.700 0.058 0.000 0.901 222 L N 2.759 124.013 121.223 0.052 0.000 2.349 222 L HA 0.384 4.729 4.340 0.008 0.000 0.278 222 L C 0.647 177.535 176.870 0.030 0.000 0.996 222 L CA -0.965 53.910 54.840 0.058 0.000 0.825 222 L CB 1.432 43.490 42.059 -0.001 0.000 1.243 222 L HN 0.413 nan 8.230 nan 0.000 0.412 223 N N 1.420 120.142 118.700 0.038 0.000 2.294 223 N HA 0.000 4.745 4.740 0.008 0.000 0.248 223 N C 0.685 176.197 175.510 0.003 0.000 1.300 223 N CA -0.418 52.639 53.050 0.013 0.000 0.925 223 N CB 0.431 38.925 38.487 0.012 0.000 1.188 223 N HN 0.629 nan 8.380 nan 0.000 0.512 224 Q N -0.481 119.313 119.800 -0.011 0.000 2.077 224 Q HA -0.206 4.139 4.340 0.008 0.000 0.206 224 Q C 1.408 177.406 176.000 -0.005 0.000 0.989 224 Q CA 2.318 58.110 55.803 -0.017 0.000 0.853 224 Q CB -0.211 28.507 28.738 -0.033 0.000 0.907 224 Q HN 0.738 nan 8.270 nan 0.000 0.418 225 S N 0.556 116.255 115.700 -0.002 0.000 2.355 225 S HA -0.158 4.317 4.470 0.008 0.000 0.222 225 S C 1.664 176.275 174.600 0.018 0.000 1.031 225 S CA 1.443 59.645 58.200 0.005 0.000 0.993 225 S CB -0.250 62.952 63.200 0.002 0.000 0.859 225 S HN 0.434 nan 8.310 nan 0.000 0.453 226 E N 0.546 120.761 120.200 0.025 0.000 2.077 226 E HA -0.103 4.252 4.350 0.008 0.000 0.193 226 E C 2.081 178.700 176.600 0.033 0.000 0.989 226 E CA 1.075 57.499 56.400 0.039 0.000 0.800 226 E CB -0.280 29.457 29.700 0.063 0.000 0.746 226 E HN 0.252 nan 8.360 nan 0.000 0.452 227 V N 1.058 120.987 119.914 0.024 0.000 2.759 227 V HA -0.171 3.954 4.120 0.008 0.000 0.256 227 V C 1.752 177.872 176.094 0.043 0.000 1.080 227 V CA 1.269 63.580 62.300 0.018 0.000 1.101 227 V CB -0.149 31.680 31.823 0.009 0.000 0.698 227 V HN 0.238 nan 8.190 nan 0.000 0.477 228 L N -0.338 120.915 121.223 0.050 0.000 2.270 228 L HA 0.151 4.496 4.340 0.008 0.000 0.210 228 L C 2.425 179.329 176.870 0.057 0.000 1.104 228 L CA 1.166 56.050 54.840 0.074 0.000 0.804 228 L CB -0.495 41.597 42.059 0.054 0.000 0.937 228 L HN 0.367 nan 8.230 nan 0.000 0.450 229 A N -1.420 121.422 122.820 0.037 0.000 2.220 229 A HA 0.089 4.414 4.320 0.008 0.000 0.211 229 A C 1.244 178.840 177.584 0.019 0.000 1.176 229 A CA 0.071 52.124 52.037 0.028 0.000 0.834 229 A CB 0.064 19.078 19.000 0.024 0.000 0.868 229 A HN 0.231 nan 8.150 nan 0.000 0.488 230 S N -0.114 115.597 115.700 0.018 0.000 2.586 230 S HA 0.454 4.929 4.470 0.008 0.000 0.274 230 S C -0.151 174.444 174.600 -0.009 0.000 1.281 230 S CA -0.395 57.811 58.200 0.010 0.000 1.035 230 S CB 0.898 64.106 63.200 0.013 0.000 0.962 230 S HN 0.204 nan 8.310 nan 0.000 0.512 231 V N 4.618 124.525 119.914 -0.010 0.000 2.455 231 V HA 0.360 4.485 4.120 0.008 0.000 0.273 231 V C 1.450 177.541 176.094 -0.005 0.000 1.045 231 V CA 0.444 62.731 62.300 -0.022 0.000 0.976 231 V CB 0.847 32.657 31.823 -0.023 0.000 0.993 231 V HN 1.111 nan 8.190 nan 0.000 0.475 232 G N 2.795 111.598 108.800 0.005 0.000 2.986 232 G HA2 0.561 4.526 3.960 0.008 0.000 0.213 232 G HA3 0.561 4.526 3.960 0.008 0.000 0.213 232 G C 0.541 175.487 174.900 0.077 0.000 1.156 232 G CA 0.584 45.756 45.100 0.119 0.000 0.763 232 G HN 1.279 nan 8.290 nan 0.000 0.547 233 G N -1.029 107.765 108.800 -0.011 0.000 2.320 233 G HA2 0.375 4.340 3.960 0.008 0.000 0.274 233 G HA3 0.375 4.340 3.960 0.008 0.000 0.274 233 G C -1.245 173.630 174.900 -0.042 0.000 1.324 233 G CA -0.108 44.956 45.100 -0.059 0.000 0.957 233 G HN 0.687 nan 8.290 nan 0.000 0.481 234 S N -0.470 115.212 115.700 -0.030 0.000 2.541 234 S HA 0.716 5.191 4.470 0.008 0.000 0.280 234 S C -0.514 174.110 174.600 0.040 0.000 1.112 234 S CA -0.425 57.780 58.200 0.009 0.000 0.925 234 S CB 1.761 64.974 63.200 0.021 0.000 1.067 234 S HN 0.959 nan 8.310 nan 0.000 0.479 235 M N 4.345 123.969 119.600 0.041 0.000 2.046 235 M HA 0.495 4.980 4.480 0.008 0.000 0.309 235 M C -1.821 174.519 176.300 0.066 0.000 0.935 235 M CA -0.683 54.648 55.300 0.051 0.000 0.915 235 M CB 0.277 32.874 32.600 -0.005 0.000 1.474 235 M HN 0.451 nan 8.290 nan 0.000 0.415 236 I N 6.494 127.109 120.570 0.076 0.000 2.297 236 I HA 0.277 4.453 4.170 0.008 0.000 0.291 236 I C -0.113 176.005 176.117 0.002 0.000 1.033 236 I CA -0.501 60.792 61.300 -0.012 0.000 1.253 236 I CB 0.439 38.373 38.000 -0.110 0.000 1.396 236 I HN 0.623 nan 8.210 nan 0.000 0.476 237 I N 5.535 126.129 120.570 0.040 0.000 2.312 237 I HA 0.302 4.477 4.170 0.008 0.000 0.291 237 I C 1.265 177.436 176.117 0.090 0.000 1.031 237 I CA 0.142 61.539 61.300 0.161 0.000 1.293 237 I CB 0.497 38.607 38.000 0.183 0.000 1.403 237 I HN 0.899 nan 8.210 nan 0.000 0.484 238 G N 4.445 113.341 108.800 0.159 0.000 2.157 238 G HA2 -0.109 3.856 3.960 0.008 0.000 0.248 238 G HA3 -0.109 3.856 3.960 0.008 0.000 0.248 238 G C 0.360 175.227 174.900 -0.055 0.000 0.979 238 G CA -0.071 45.094 45.100 0.107 0.000 0.650 238 G HN 1.156 nan 8.290 nan 0.000 0.529 239 G N -1.264 107.346 108.800 -0.318 0.000 2.554 239 G HA2 0.637 4.602 3.960 0.008 0.000 0.306 239 G HA3 0.637 4.602 3.960 0.008 0.000 0.306 239 G C -1.515 173.137 174.900 -0.415 0.000 1.320 239 G CA -0.538 44.267 45.100 -0.491 0.000 0.800 239 G HN 0.747 nan 8.290 nan 0.000 0.481 240 I N 1.217 121.662 120.570 -0.208 0.000 2.439 240 I HA 0.288 4.463 4.170 0.008 0.000 0.285 240 I C -1.289 174.871 176.117 0.071 0.000 1.021 240 I CA -0.613 60.669 61.300 -0.029 0.000 1.091 240 I CB 2.137 40.114 38.000 -0.039 0.000 1.242 240 I HN 0.341 nan 8.210 nan 0.000 0.439 241 D N 5.866 126.368 120.400 0.170 0.000 2.373 241 D HA 0.153 4.798 4.640 0.008 0.000 0.227 241 D C 0.995 177.313 176.300 0.029 0.000 1.091 241 D CA -0.255 53.846 54.000 0.168 0.000 0.840 241 D CB 0.875 41.785 40.800 0.185 0.000 1.060 241 D HN 0.521 nan 8.370 nan 0.000 0.502 242 H N 1.772 120.958 119.070 0.194 0.000 2.543 242 H HA -0.099 4.462 4.556 0.009 0.000 0.286 242 H C 1.829 176.996 175.328 -0.268 0.000 1.037 242 H CA 1.024 57.057 56.048 -0.025 0.000 1.250 242 H CB 0.255 29.992 29.762 -0.041 0.000 1.373 242 H HN 0.393 nan 8.280 nan 0.000 0.580 243 S N 0.418 116.081 115.700 -0.061 0.000 2.522 243 S HA 0.018 4.493 4.470 0.008 0.000 0.227 243 S C 1.846 176.347 174.600 -0.164 0.000 0.986 243 S CA 0.050 58.186 58.200 -0.107 0.000 0.929 243 S CB -0.399 62.773 63.200 -0.046 0.000 0.769 243 S HN 0.286 nan 8.310 nan 0.000 0.529 244 L N 0.538 121.612 121.223 -0.249 0.000 2.591 244 L HA 0.319 4.664 4.340 0.008 0.000 0.228 244 L C 0.378 177.122 176.870 -0.210 0.000 1.133 244 L CA -0.212 54.418 54.840 -0.350 0.000 0.880 244 L CB -0.502 41.098 42.059 -0.766 0.000 1.033 244 L HN 0.586 nan 8.230 nan 0.000 0.450 245 Y N -2.430 117.737 120.300 -0.220 0.000 2.655 245 Y HA 0.682 5.238 4.550 0.008 0.000 0.336 245 Y C -0.427 175.486 175.900 0.023 0.000 1.154 245 Y CA -1.537 56.536 58.100 -0.045 0.000 1.055 245 Y CB 0.943 39.449 38.460 0.076 0.000 1.295 245 Y HN -0.099 nan 8.280 nan 0.000 0.465 246 T N -0.930 113.716 114.554 0.153 0.000 2.916 246 T HA 0.802 5.157 4.350 0.008 0.000 0.292 246 T C 0.340 175.166 174.700 0.209 0.000 1.055 246 T CA -0.283 61.849 62.100 0.053 0.000 1.009 246 T CB 1.100 69.995 68.868 0.045 0.000 1.118 246 T HN 2.352 nan 8.240 nan 0.000 0.497 247 G N 1.399 110.281 108.800 0.138 0.000 2.642 247 G HA2 -0.031 3.934 3.960 0.008 0.000 0.231 247 G HA3 -0.031 3.934 3.960 0.008 0.000 0.231 247 G C -0.231 174.836 174.900 0.278 0.000 1.338 247 G CA -0.288 44.923 45.100 0.185 0.000 0.883 247 G HN 1.239 nan 8.290 nan 0.000 0.570 248 S N -0.776 115.070 115.700 0.243 0.000 2.654 248 S HA 0.689 5.164 4.470 0.008 0.000 0.283 248 S C 0.347 175.003 174.600 0.093 0.000 1.180 248 S CA -0.564 57.734 58.200 0.163 0.000 1.021 248 S CB 1.502 64.714 63.200 0.019 0.000 1.018 248 S HN 0.646 nan 8.310 nan 0.000 0.532 249 L N 1.767 122.918 121.223 -0.119 0.000 2.292 249 L HA 0.420 4.765 4.340 0.008 0.000 0.284 249 L C -1.242 175.316 176.870 -0.520 0.000 1.065 249 L CA -0.288 54.341 54.840 -0.352 0.000 0.806 249 L CB 0.691 42.453 42.059 -0.495 0.000 1.175 249 L HN 0.650 nan 8.230 nan 0.000 0.431 250 W N 2.639 123.559 121.300 -0.633 0.000 2.632 250 W HA 0.454 5.119 4.660 0.008 0.000 0.328 250 W C -0.796 175.137 176.519 -0.976 0.000 1.044 250 W CA -0.245 56.587 57.345 -0.856 0.000 1.225 250 W CB 1.232 29.871 29.460 -1.368 0.000 1.396 250 W HN 0.202 nan 8.180 nan 0.000 0.499 251 Y N 1.506 121.615 120.300 -0.319 0.000 2.360 251 Y HA 0.526 5.081 4.550 0.008 0.000 0.337 251 Y C 0.581 176.611 175.900 0.215 0.000 1.039 251 Y CA -0.755 57.305 58.100 -0.068 0.000 1.109 251 Y CB 2.095 40.509 38.460 -0.078 0.000 1.201 251 Y HN 0.150 nan 8.280 nan 0.000 0.458 252 T N 4.659 119.517 114.554 0.507 0.000 2.856 252 T HA 0.515 4.870 4.350 0.008 0.000 0.283 252 T C -2.844 172.037 174.700 0.300 0.000 1.008 252 T CA -2.653 59.734 62.100 0.480 0.000 0.997 252 T CB 1.075 70.205 68.868 0.436 0.000 0.992 252 T HN 0.248 nan 8.240 nan 0.000 0.454 253 P HA 0.295 nan 4.420 nan 0.000 0.271 253 P C -0.558 176.850 177.300 0.179 0.000 1.218 253 P CA -0.221 62.983 63.100 0.173 0.000 0.780 253 P CB 0.327 32.110 31.700 0.139 0.000 0.901 254 I N 3.603 124.278 120.570 0.175 0.000 2.308 254 I HA 0.148 4.323 4.170 0.008 0.000 0.293 254 I C 1.986 178.204 176.117 0.168 0.000 1.078 254 I CA -0.103 61.325 61.300 0.214 0.000 1.292 254 I CB 0.442 38.597 38.000 0.258 0.000 1.423 254 I HN 0.452 nan 8.210 nan 0.000 0.493 255 R N 5.461 126.073 120.500 0.185 0.000 2.096 255 R HA -0.071 4.274 4.340 0.008 0.000 0.240 255 R C 0.775 177.145 176.300 0.116 0.000 1.139 255 R CA 1.533 57.724 56.100 0.153 0.000 0.952 255 R CB 0.261 30.672 30.300 0.185 0.000 0.854 255 R HN 0.577 nan 8.270 nan 0.000 0.436 256 R N -0.285 120.317 120.500 0.171 0.000 2.668 256 R HA 0.131 4.476 4.340 0.008 0.000 0.272 256 R C -1.617 174.765 176.300 0.137 0.000 1.019 256 R CA -0.491 55.648 56.100 0.065 0.000 0.894 256 R CB 1.712 31.968 30.300 -0.075 0.000 1.228 256 R HN 0.041 nan 8.270 nan 0.000 0.460 257 E N 4.405 124.523 120.200 -0.136 0.000 1.861 257 E HA 0.113 4.468 4.350 0.008 0.000 0.263 257 E C -0.312 176.211 176.600 -0.129 0.000 1.137 257 E CA -0.034 56.056 56.400 -0.517 0.000 0.944 257 E CB 0.345 29.383 29.700 -1.103 0.000 1.092 257 E HN 0.489 nan 8.360 nan 0.000 0.420 258 W N 2.031 123.277 121.300 -0.090 0.000 4.754 258 W HA 0.180 4.844 4.660 0.007 0.000 0.168 258 W C -0.407 176.089 176.519 -0.038 0.000 3.340 258 W CA -0.222 57.093 57.345 -0.049 0.000 1.592 258 W CB -0.429 28.969 29.460 -0.102 0.000 1.796 258 W HN 0.089 nan 8.180 nan 0.000 0.674 259 Y N 0.501 120.612 120.300 -0.316 0.000 2.344 259 Y HA 0.378 4.933 4.550 0.009 0.000 0.330 259 Y C -0.191 175.634 175.900 -0.125 0.000 1.330 259 Y CA -0.551 57.345 58.100 -0.340 0.000 1.479 259 Y CB 0.120 38.231 38.460 -0.582 0.000 1.428 259 Y HN -0.182 nan 8.280 nan 0.000 0.544 260 Y N 0.959 121.454 120.300 0.326 0.000 2.632 260 Y HA 0.130 4.685 4.550 0.008 0.000 0.336 260 Y C 0.312 176.364 175.900 0.254 0.000 1.237 260 Y CA -0.389 57.922 58.100 0.351 0.000 1.595 260 Y CB -0.122 38.566 38.460 0.380 0.000 1.508 260 Y HN 0.412 nan 8.280 nan 0.000 0.480 261 E N 2.912 123.317 120.200 0.341 0.000 2.313 261 E HA 0.467 4.822 4.350 0.008 0.000 0.276 261 E C -0.767 175.989 176.600 0.260 0.000 1.031 261 E CA -0.563 56.005 56.400 0.280 0.000 0.857 261 E CB 0.866 30.814 29.700 0.413 0.000 1.040 261 E HN 0.418 nan 8.360 nan 0.000 0.408 262 V N 1.526 121.558 119.914 0.197 0.000 3.156 262 V HA 0.638 4.763 4.120 0.008 0.000 0.311 262 V C -0.493 175.678 176.094 0.128 0.000 1.208 262 V CA -1.021 61.377 62.300 0.164 0.000 1.063 262 V CB 1.651 33.561 31.823 0.146 0.000 1.098 262 V HN 0.641 nan 8.190 nan 0.000 0.452 263 I N 1.581 122.209 120.570 0.096 0.000 2.439 263 I HA 0.479 4.654 4.170 0.008 0.000 0.285 263 I C -0.789 175.345 176.117 0.029 0.000 1.021 263 I CA -0.397 60.954 61.300 0.084 0.000 1.091 263 I CB 1.829 39.887 38.000 0.097 0.000 1.242 263 I HN 0.503 nan 8.210 nan 0.000 0.439 264 I N 6.724 127.316 120.570 0.036 0.000 2.342 264 I HA 0.113 4.288 4.170 0.008 0.000 0.291 264 I C 1.139 177.298 176.117 0.071 0.000 1.010 264 I CA -0.218 61.071 61.300 -0.018 0.000 1.308 264 I CB 1.638 39.609 38.000 -0.049 0.000 1.400 264 I HN 0.490 nan 8.210 nan 0.000 0.488 265 V N 2.941 122.868 119.914 0.022 0.000 3.643 265 V HA 0.403 4.528 4.120 0.008 0.000 0.280 265 V C 0.490 176.616 176.094 0.053 0.000 1.351 265 V CA 0.061 62.403 62.300 0.069 0.000 1.073 265 V CB -0.096 31.742 31.823 0.025 0.000 0.863 265 V HN 0.875 nan 8.190 nan 0.000 0.436 266 R N -0.371 120.090 120.500 -0.065 0.000 2.664 266 R HA 0.668 5.013 4.340 0.008 0.000 0.260 266 R C -2.507 173.607 176.300 -0.311 0.000 1.062 266 R CA -0.354 55.626 56.100 -0.201 0.000 0.902 266 R CB 2.576 32.538 30.300 -0.563 0.000 1.258 266 R HN 0.051 nan 8.270 nan 0.000 0.465 267 V N 2.617 122.303 119.914 -0.380 0.000 2.709 267 V HA 0.500 4.625 4.120 0.008 0.000 0.308 267 V C -0.809 175.193 176.094 -0.153 0.000 1.062 267 V CA -0.740 61.359 62.300 -0.336 0.000 0.901 267 V CB 2.067 33.520 31.823 -0.616 0.000 1.003 267 V HN 0.798 nan 8.190 nan 0.000 0.425 268 E N 4.109 124.271 120.200 -0.062 0.000 2.288 268 E HA 0.622 4.977 4.350 0.008 0.000 0.268 268 E C -1.545 175.050 176.600 -0.008 0.000 0.885 268 E CA -0.875 55.511 56.400 -0.024 0.000 0.767 268 E CB 2.788 32.504 29.700 0.027 0.000 1.220 268 E HN 0.364 nan 8.360 nan 0.000 0.427 269 I N 3.007 123.580 120.570 0.005 0.000 2.411 269 I HA 0.206 4.381 4.170 0.008 0.000 0.284 269 I C -0.223 175.923 176.117 0.048 0.000 1.012 269 I CA -0.704 60.615 61.300 0.031 0.000 1.119 269 I CB 0.671 38.683 38.000 0.020 0.000 1.261 269 I HN 0.592 nan 8.210 nan 0.000 0.448 270 N N 5.078 123.822 118.700 0.074 0.000 2.725 270 N HA -0.204 4.541 4.740 0.008 0.000 0.251 270 N C 1.235 176.772 175.510 0.046 0.000 1.031 270 N CA 1.367 54.461 53.050 0.073 0.000 0.720 270 N CB -0.743 37.791 38.487 0.078 0.000 0.930 270 N HN 1.116 nan 8.380 nan 0.000 0.543 271 G N -1.045 107.777 108.800 0.038 0.000 2.245 271 G HA2 -0.395 3.570 3.960 0.008 0.000 0.264 271 G HA3 -0.395 3.570 3.960 0.008 0.000 0.264 271 G C -0.008 174.894 174.900 0.002 0.000 0.985 271 G CA 0.746 45.860 45.100 0.024 0.000 0.625 271 G HN 0.721 nan 8.290 nan 0.000 0.536 272 Q N 1.126 120.927 119.800 0.003 0.000 2.295 272 Q HA 0.428 4.773 4.340 0.008 0.000 0.259 272 Q C -0.373 175.612 176.000 -0.025 0.000 0.976 272 Q CA -0.577 55.219 55.803 -0.012 0.000 0.923 272 Q CB 0.553 29.288 28.738 -0.005 0.000 1.185 272 Q HN 0.232 nan 8.270 nan 0.000 0.410 273 D N 3.738 124.112 120.400 -0.043 0.000 2.450 273 D HA -0.092 4.553 4.640 0.008 0.000 0.247 273 D C 0.669 176.956 176.300 -0.021 0.000 1.162 273 D CA 0.037 54.004 54.000 -0.056 0.000 0.879 273 D CB 0.901 41.657 40.800 -0.072 0.000 1.163 273 D HN 0.631 nan 8.370 nan 0.000 0.472 274 L N 4.320 125.543 121.223 -0.000 0.000 2.275 274 L HA -0.034 4.311 4.340 0.008 0.000 0.215 274 L C 1.479 178.384 176.870 0.058 0.000 1.119 274 L CA 1.205 56.069 54.840 0.040 0.000 0.790 274 L CB -0.721 41.389 42.059 0.084 0.000 0.919 274 L HN 0.773 nan 8.230 nan 0.000 0.443 275 K N -0.445 119.989 120.400 0.057 0.000 3.096 275 K HA -0.230 4.095 4.320 0.008 0.000 0.266 275 K C -0.281 176.319 176.600 0.000 0.000 1.043 275 K CA 0.512 56.811 56.287 0.020 0.000 0.758 275 K CB -0.989 31.504 32.500 -0.010 0.000 1.260 275 K HN 0.358 nan 8.250 nan 0.000 0.481 276 M N 0.326 119.931 119.600 0.009 0.000 2.598 276 M HA 0.177 4.662 4.480 0.008 0.000 0.317 276 M C 0.220 176.348 176.300 -0.287 0.000 1.201 276 M CA -0.847 54.359 55.300 -0.156 0.000 0.971 276 M CB 0.943 33.404 32.600 -0.231 0.000 1.657 276 M HN 0.052 nan 8.290 nan 0.000 0.470 277 D N 1.274 121.513 120.400 -0.267 0.000 2.487 277 D HA -0.024 4.621 4.640 0.008 0.000 0.243 277 D C 1.119 177.166 176.300 -0.422 0.000 1.154 277 D CA -0.112 53.745 54.000 -0.238 0.000 0.876 277 D CB 0.979 41.676 40.800 -0.173 0.000 1.161 277 D HN 0.854 nan 8.370 nan 0.000 0.478 278 c N 3.794 122.210 118.600 -0.306 0.000 2.409 278 c HA -0.051 4.524 4.570 0.008 0.000 0.288 278 c C 2.226 176.199 174.090 -0.196 0.000 1.395 278 c CA 0.095 56.250 56.329 -0.290 0.000 1.792 278 c CB -0.748 41.783 42.510 0.036 0.000 1.847 278 c HN 0.667 nan 8.230 nan 0.000 0.534 279 K N 0.743 121.062 120.400 -0.134 0.000 2.147 279 K HA -0.110 4.215 4.320 0.008 0.000 0.205 279 K C 2.261 178.839 176.600 -0.037 0.000 1.049 279 K CA 1.445 57.724 56.287 -0.014 0.000 0.936 279 K CB -0.107 32.404 32.500 0.018 0.000 0.722 279 K HN 0.554 nan 8.250 nan 0.000 0.446 280 E N -0.136 119.941 120.200 -0.205 0.000 2.110 280 E HA -0.207 4.148 4.350 0.008 0.000 0.193 280 E C 1.818 178.413 176.600 -0.008 0.000 0.988 280 E CA 1.336 57.639 56.400 -0.160 0.000 0.804 280 E CB -0.274 29.263 29.700 -0.271 0.000 0.745 280 E HN 0.560 nan 8.360 nan 0.000 0.458 281 Y N 0.789 121.114 120.300 0.042 0.000 2.403 281 Y HA -0.064 4.491 4.550 0.008 0.000 0.291 281 Y C 1.424 177.348 175.900 0.040 0.000 1.143 281 Y CA 0.359 58.477 58.100 0.031 0.000 1.257 281 Y CB 0.118 38.582 38.460 0.007 0.000 0.984 281 Y HN 0.017 nan 8.280 nan 0.000 0.550 282 N N -0.964 117.855 118.700 0.199 0.000 2.338 282 N HA -0.005 4.740 4.740 0.008 0.000 0.251 282 N C -1.192 174.395 175.510 0.129 0.000 1.199 282 N CA -0.083 53.060 53.050 0.155 0.000 0.879 282 N CB 0.272 38.865 38.487 0.177 0.000 1.159 282 N HN 0.209 nan 8.380 nan 0.000 0.514 283 Y N 2.838 123.089 120.300 -0.081 0.000 2.454 283 Y HA 0.181 4.736 4.550 0.009 0.000 0.345 283 Y C 0.449 176.207 175.900 -0.237 0.000 0.970 283 Y CA -1.119 56.800 58.100 -0.303 0.000 1.204 283 Y CB 0.501 38.758 38.460 -0.338 0.000 1.122 283 Y HN -0.006 nan 8.280 nan 0.000 0.514 284 D N 3.654 123.629 120.400 -0.708 0.000 2.363 284 D HA 0.121 4.766 4.640 0.008 0.000 0.214 284 D C -0.597 175.712 176.300 0.015 0.000 1.093 284 D CA 0.015 53.700 54.000 -0.525 0.000 0.837 284 D CB 0.057 40.591 40.800 -0.443 0.000 0.948 284 D HN 0.606 nan 8.370 nan 0.000 0.507 285 K N -2.422 117.964 120.400 -0.024 0.000 2.685 285 K HA 0.535 4.860 4.320 0.008 0.000 0.290 285 K C -1.669 174.922 176.600 -0.014 0.000 1.018 285 K CA -0.825 55.502 56.287 0.068 0.000 0.860 285 K CB 0.867 33.403 32.500 0.060 0.000 1.498 285 K HN -0.183 nan 8.250 nan 0.000 0.390 286 S N 1.140 116.856 115.700 0.026 0.000 2.561 286 S HA 0.683 5.158 4.470 0.008 0.000 0.303 286 S C -0.560 174.041 174.600 0.001 0.000 1.110 286 S CA -0.847 57.356 58.200 0.005 0.000 1.034 286 S CB 0.579 63.808 63.200 0.049 0.000 1.010 286 S HN 0.572 nan 8.310 nan 0.000 0.482 287 I N -0.657 119.892 120.570 -0.035 0.000 2.934 287 I HA 0.784 4.959 4.170 0.008 0.000 0.306 287 I C -1.280 174.894 176.117 0.095 0.000 1.110 287 I CA -1.280 60.029 61.300 0.016 0.000 1.019 287 I CB 1.879 39.795 38.000 -0.139 0.000 1.227 287 I HN 0.247 nan 8.210 nan 0.000 0.434 288 V N 2.698 122.735 119.914 0.206 0.000 2.350 288 V HA 0.383 4.508 4.120 0.008 0.000 0.276 288 V C -0.932 175.324 176.094 0.270 0.000 1.028 288 V CA 0.090 62.532 62.300 0.237 0.000 0.860 288 V CB 0.835 32.807 31.823 0.248 0.000 0.990 288 V HN 0.735 nan 8.190 nan 0.000 0.453 289 D N 2.966 123.477 120.400 0.185 0.000 2.421 289 D HA 0.227 4.872 4.640 0.008 0.000 0.254 289 D C 1.063 177.434 176.300 0.118 0.000 1.238 289 D CA -0.117 53.974 54.000 0.151 0.000 0.919 289 D CB 1.906 42.765 40.800 0.098 0.000 1.152 289 D HN 0.469 nan 8.370 nan 0.000 0.552 290 S N 1.319 117.080 115.700 0.101 0.000 2.515 290 S HA 0.015 4.490 4.470 0.008 0.000 0.231 290 S C 1.780 176.415 174.600 0.057 0.000 0.987 290 S CA 0.534 58.780 58.200 0.076 0.000 0.936 290 S CB 0.081 63.297 63.200 0.027 0.000 0.766 290 S HN 0.394 nan 8.310 nan 0.000 0.528 291 G N 0.333 109.156 108.800 0.039 0.000 3.088 291 G HA2 0.330 4.295 3.960 0.008 0.000 0.212 291 G HA3 0.330 4.295 3.960 0.008 0.000 0.212 291 G C 0.009 174.921 174.900 0.020 0.000 1.173 291 G CA 0.005 45.107 45.100 0.003 0.000 0.779 291 G HN 0.476 nan 8.290 nan 0.000 0.540 292 T N -0.594 113.988 114.554 0.047 0.000 2.886 292 T HA 0.364 4.719 4.350 0.008 0.000 0.292 292 T C 1.108 175.842 174.700 0.057 0.000 1.012 292 T CA -0.422 61.704 62.100 0.043 0.000 0.982 292 T CB 2.094 70.983 68.868 0.035 0.000 1.018 292 T HN -0.056 nan 8.240 nan 0.000 0.451 293 T N 2.781 117.364 114.554 0.050 0.000 2.698 293 T HA -0.007 4.348 4.350 0.008 0.000 0.260 293 T C 1.103 175.833 174.700 0.051 0.000 1.044 293 T CA 0.967 63.103 62.100 0.060 0.000 1.149 293 T CB -0.124 68.772 68.868 0.046 0.000 0.864 293 T HN 0.423 nan 8.240 nan 0.000 0.419 294 N N 1.388 120.100 118.700 0.020 0.000 2.381 294 N HA 0.326 5.071 4.740 0.008 0.000 0.254 294 N C -0.649 174.861 175.510 0.000 0.000 1.264 294 N CA -0.634 52.413 53.050 -0.005 0.000 0.942 294 N CB 0.220 38.681 38.487 -0.045 0.000 1.190 294 N HN 0.117 nan 8.380 nan 0.000 0.495 295 L N 0.988 122.200 121.223 -0.017 0.000 2.278 295 L HA 0.326 4.671 4.340 0.008 0.000 0.287 295 L C -0.274 176.581 176.870 -0.026 0.000 1.072 295 L CA -0.019 54.817 54.840 -0.006 0.000 0.819 295 L CB -0.045 42.008 42.059 -0.009 0.000 1.176 295 L HN 0.350 nan 8.230 nan 0.000 0.435 296 R N 5.895 126.382 120.500 -0.022 0.000 2.460 296 R HA 0.721 5.066 4.340 0.008 0.000 0.303 296 R C -1.219 175.076 176.300 -0.008 0.000 0.968 296 R CA -0.749 55.327 56.100 -0.039 0.000 0.889 296 R CB 1.465 31.727 30.300 -0.063 0.000 1.123 296 R HN 0.626 nan 8.270 nan 0.000 0.455 297 L N 3.399 124.639 121.223 0.029 0.000 2.354 297 L HA 0.513 4.858 4.340 0.008 0.000 0.269 297 L C -2.357 174.563 176.870 0.083 0.000 1.005 297 L CA -2.764 52.129 54.840 0.089 0.000 0.819 297 L CB 2.262 44.435 42.059 0.190 0.000 1.311 297 L HN 0.271 nan 8.230 nan 0.000 0.423 298 P HA -0.023 nan 4.420 nan 0.000 0.265 298 P C 0.306 177.690 177.300 0.140 0.000 1.187 298 P CA 0.007 63.157 63.100 0.082 0.000 0.766 298 P CB 0.674 32.448 31.700 0.122 0.000 0.820 299 K N 3.729 124.196 120.400 0.111 0.000 2.066 299 K HA -0.311 4.014 4.320 0.008 0.000 0.221 299 K C 1.408 178.123 176.600 0.191 0.000 1.056 299 K CA 2.265 58.640 56.287 0.146 0.000 0.950 299 K CB -0.179 32.383 32.500 0.103 0.000 0.726 299 K HN 0.291 nan 8.250 nan 0.000 0.456 300 K N -0.227 120.255 120.400 0.136 0.000 2.148 300 K HA -0.082 4.243 4.320 0.008 0.000 0.204 300 K C 1.989 178.654 176.600 0.108 0.000 1.050 300 K CA 1.349 57.695 56.287 0.097 0.000 0.942 300 K CB 0.093 32.618 32.500 0.041 0.000 0.724 300 K HN 0.040 nan 8.250 nan 0.000 0.446 301 V N 0.838 120.841 119.914 0.149 0.000 2.453 301 V HA -0.203 3.922 4.120 0.008 0.000 0.247 301 V C 1.890 178.082 176.094 0.162 0.000 1.048 301 V CA 1.410 63.815 62.300 0.174 0.000 1.049 301 V CB -0.496 31.472 31.823 0.242 0.000 0.672 301 V HN 0.215 nan 8.190 nan 0.000 0.457 302 F N 1.572 121.559 119.950 0.062 0.000 2.102 302 F HA -0.187 4.345 4.527 0.009 0.000 0.298 302 F C 2.349 178.183 175.800 0.057 0.000 1.105 302 F CA 2.151 60.186 58.000 0.060 0.000 1.239 302 F CB -0.268 38.767 39.000 0.059 0.000 0.991 302 F HN 0.197 nan 8.300 nan 0.000 0.474 303 E N 0.237 120.457 120.200 0.033 0.000 2.085 303 E HA -0.216 4.139 4.350 0.008 0.000 0.194 303 E C 2.375 178.886 176.600 -0.148 0.000 0.994 303 E CA 1.197 57.544 56.400 -0.088 0.000 0.801 303 E CB -0.474 29.254 29.700 0.047 0.000 0.743 303 E HN 0.513 nan 8.360 nan 0.000 0.453 304 A N 1.373 124.152 122.820 -0.068 0.000 1.873 304 A HA -0.094 4.231 4.320 0.008 0.000 0.215 304 A C 2.387 179.911 177.584 -0.100 0.000 1.186 304 A CA 1.651 53.651 52.037 -0.061 0.000 0.616 304 A CB -0.707 18.295 19.000 0.002 0.000 0.823 304 A HN 0.296 nan 8.150 nan 0.000 0.442 305 A N -0.532 122.224 122.820 -0.106 0.000 1.877 305 A HA -0.038 4.287 4.320 0.008 0.000 0.216 305 A C 2.237 179.710 177.584 -0.186 0.000 1.186 305 A CA 1.884 53.853 52.037 -0.113 0.000 0.620 305 A CB -1.060 17.893 19.000 -0.077 0.000 0.822 305 A HN 0.410 nan 8.150 nan 0.000 0.443 306 V N 0.340 120.043 119.914 -0.351 0.000 2.343 306 V HA -0.287 3.838 4.120 0.008 0.000 0.247 306 V C 2.561 178.383 176.094 -0.452 0.000 1.051 306 V CA 2.442 64.476 62.300 -0.442 0.000 1.036 306 V CB -0.666 30.768 31.823 -0.647 0.000 0.654 306 V HN 0.711 nan 8.190 nan 0.000 0.451 307 K N -0.166 120.037 120.400 -0.329 0.000 2.032 307 K HA -0.218 4.107 4.320 0.008 0.000 0.209 307 K C 2.483 178.959 176.600 -0.206 0.000 1.048 307 K CA 1.911 58.042 56.287 -0.261 0.000 0.927 307 K CB -0.326 32.072 32.500 -0.169 0.000 0.712 307 K HN 0.400 nan 8.250 nan 0.000 0.441 308 S N 0.358 115.968 115.700 -0.150 0.000 2.368 308 S HA -0.056 4.419 4.470 0.008 0.000 0.224 308 S C 1.899 176.458 174.600 -0.068 0.000 1.029 308 S CA 1.008 59.155 58.200 -0.088 0.000 0.988 308 S CB -0.218 62.950 63.200 -0.054 0.000 0.838 308 S HN 0.352 nan 8.310 nan 0.000 0.462 309 I N 1.011 121.532 120.570 -0.082 0.000 2.315 309 I HA -0.156 4.019 4.170 0.008 0.000 0.248 309 I C 2.538 178.646 176.117 -0.014 0.000 1.117 309 I CA 1.119 62.437 61.300 0.031 0.000 1.404 309 I CB -0.233 37.849 38.000 0.136 0.000 1.071 309 I HN 0.254 nan 8.210 nan 0.000 0.419 310 K N 0.928 121.147 120.400 -0.302 0.000 2.026 310 K HA -0.137 4.188 4.320 0.008 0.000 0.208 310 K C 2.318 178.868 176.600 -0.084 0.000 1.048 310 K CA 1.504 57.613 56.287 -0.297 0.000 0.929 310 K CB -0.289 31.887 32.500 -0.539 0.000 0.713 310 K HN 0.289 nan 8.250 nan 0.000 0.439 311 A N 1.554 124.314 122.820 -0.100 0.000 1.908 311 A HA -0.184 4.141 4.320 0.008 0.000 0.218 311 A C 2.367 179.941 177.584 -0.016 0.000 1.181 311 A CA 2.077 54.083 52.037 -0.053 0.000 0.627 311 A CB -0.767 18.200 19.000 -0.056 0.000 0.818 311 A HN 0.364 nan 8.150 nan 0.000 0.445 312 A N -0.064 122.761 122.820 0.008 0.000 1.930 312 A HA -0.006 4.319 4.320 0.008 0.000 0.217 312 A C 2.192 179.788 177.584 0.020 0.000 1.175 312 A CA 1.983 54.039 52.037 0.032 0.000 0.627 312 A CB -0.669 18.376 19.000 0.075 0.000 0.815 312 A HN 1.063 nan 8.150 nan 0.000 0.443 313 S N -0.031 115.686 115.700 0.027 0.000 2.614 313 S HA 0.080 4.555 4.470 0.008 0.000 0.230 313 S C 1.379 175.984 174.600 0.008 0.000 0.952 313 S CA 0.628 58.800 58.200 -0.046 0.000 0.949 313 S CB -0.467 62.648 63.200 -0.142 0.000 0.786 313 S HN 0.783 nan 8.310 nan 0.000 0.478 314 S N 1.946 117.649 115.700 0.006 0.000 2.493 314 S HA -0.176 4.299 4.470 0.008 0.000 0.243 314 S C 1.822 176.397 174.600 -0.042 0.000 0.991 314 S CA 1.401 59.596 58.200 -0.008 0.000 0.957 314 S CB -1.536 61.652 63.200 -0.020 0.000 0.756 314 S HN 0.787 nan 8.310 nan 0.000 0.521 315 T N -1.468 113.054 114.554 -0.053 0.000 3.113 315 T HA 0.166 4.521 4.350 0.008 0.000 0.263 315 T C 0.366 175.006 174.700 -0.101 0.000 1.143 315 T CA 0.338 62.399 62.100 -0.065 0.000 1.090 315 T CB -0.306 68.530 68.868 -0.054 0.000 0.922 315 T HN 0.573 nan 8.240 nan 0.000 0.521 316 E N 0.509 120.617 120.200 -0.153 0.000 2.256 316 E HA 0.506 4.861 4.350 0.008 0.000 0.268 316 E C -1.305 174.973 176.600 -0.536 0.000 0.877 316 E CA -0.977 55.222 56.400 -0.335 0.000 0.757 316 E CB 1.978 31.473 29.700 -0.342 0.000 1.183 316 E HN 0.035 nan 8.360 nan 0.000 0.418 317 K N 2.883 122.959 120.400 -0.540 0.000 2.183 317 K HA 0.422 4.747 4.320 0.008 0.000 0.274 317 K C -1.699 174.545 176.600 -0.593 0.000 1.009 317 K CA -0.135 55.926 56.287 -0.377 0.000 0.888 317 K CB 0.396 32.800 32.500 -0.161 0.000 1.078 317 K HN 0.249 nan 8.250 nan 0.000 0.459 318 F N 5.059 125.094 119.950 0.143 0.000 2.522 318 F HA 0.473 5.006 4.527 0.009 0.000 0.324 318 F C -1.717 174.183 175.800 0.167 0.000 1.077 318 F CA -2.178 55.826 58.000 0.005 0.000 0.944 318 F CB 1.512 40.319 39.000 -0.322 0.000 1.175 318 F HN 0.508 nan 8.300 nan 0.000 0.468 319 P HA 0.030 nan 4.420 nan 0.000 0.269 319 P C -0.070 177.438 177.300 0.346 0.000 1.215 319 P CA -0.082 63.158 63.100 0.234 0.000 0.780 319 P CB 1.093 32.877 31.700 0.139 0.000 0.898 320 D N 2.102 122.691 120.400 0.314 0.000 2.190 320 D HA -0.139 4.506 4.640 0.008 0.000 0.200 320 D C 2.135 178.613 176.300 0.298 0.000 0.992 320 D CA 1.898 56.108 54.000 0.349 0.000 0.854 320 D CB -0.785 40.152 40.800 0.229 0.000 0.936 320 D HN 0.633 nan 8.370 nan 0.000 0.462 321 G N 0.263 109.193 108.800 0.217 0.000 2.450 321 G HA2 -0.279 3.686 3.960 0.008 0.000 0.220 321 G HA3 -0.279 3.686 3.960 0.008 0.000 0.220 321 G C 1.415 176.416 174.900 0.168 0.000 1.130 321 G CA 0.350 45.552 45.100 0.171 0.000 0.760 321 G HN 0.270 nan 8.290 nan 0.000 0.557 322 F N 0.279 120.225 119.950 -0.006 0.000 2.113 322 F HA 0.043 4.575 4.527 0.009 0.000 0.297 322 F C 2.222 177.921 175.800 -0.169 0.000 1.103 322 F CA 1.024 58.920 58.000 -0.172 0.000 1.248 322 F CB -0.349 38.404 39.000 -0.412 0.000 0.999 322 F HN 0.209 nan 8.300 nan 0.000 0.475 323 W N 0.541 121.801 121.300 -0.066 0.000 2.525 323 W HA -0.002 4.663 4.660 0.008 0.000 0.259 323 W C 1.769 178.386 176.519 0.164 0.000 1.253 323 W CA 0.356 57.586 57.345 -0.191 0.000 1.262 323 W CB -0.421 29.003 29.460 -0.060 0.000 1.122 323 W HN -0.002 nan 8.180 nan 0.000 0.607 324 L N 0.440 121.853 121.223 0.317 0.000 2.599 324 L HA 0.223 4.568 4.340 0.008 0.000 0.230 324 L C 1.881 178.864 176.870 0.188 0.000 1.141 324 L CA 0.647 55.653 54.840 0.276 0.000 0.877 324 L CB -0.911 41.265 42.059 0.195 0.000 1.009 324 L HN 0.250 nan 8.230 nan 0.000 0.447 325 G N 0.371 109.265 108.800 0.156 0.000 2.168 325 G HA2 -0.312 3.653 3.960 0.008 0.000 0.257 325 G HA3 -0.312 3.653 3.960 0.008 0.000 0.257 325 G C 0.715 175.647 174.900 0.054 0.000 0.997 325 G CA 0.799 45.949 45.100 0.083 0.000 0.708 325 G HN 0.506 nan 8.290 nan 0.000 0.520 326 E N -0.552 119.688 120.200 0.066 0.000 2.162 326 E HA 0.086 4.441 4.350 0.008 0.000 0.193 326 E C 1.442 178.084 176.600 0.069 0.000 0.953 326 E CA 0.838 57.276 56.400 0.064 0.000 0.849 326 E CB 0.081 29.824 29.700 0.071 0.000 0.810 326 E HN 0.835 nan 8.360 nan 0.000 0.470 327 Q N 1.360 121.214 119.800 0.090 0.000 2.306 327 Q HA 0.451 4.796 4.340 0.008 0.000 0.265 327 Q C -0.521 175.566 176.000 0.144 0.000 1.022 327 Q CA -1.089 54.773 55.803 0.098 0.000 0.853 327 Q CB 1.488 30.281 28.738 0.092 0.000 1.327 327 Q HN -0.032 nan 8.270 nan 0.000 0.449 328 L N 0.208 121.492 121.223 0.102 0.000 2.439 328 L HA 0.742 5.087 4.340 0.008 0.000 0.259 328 L C -0.202 176.686 176.870 0.030 0.000 1.129 328 L CA -0.818 54.089 54.840 0.111 0.000 0.803 328 L CB 0.805 42.894 42.059 0.051 0.000 1.161 328 L HN 0.546 nan 8.230 nan 0.000 0.462 329 V N -2.259 117.626 119.914 -0.049 0.000 2.735 329 V HA 0.834 4.959 4.120 0.008 0.000 0.310 329 V C -0.406 175.448 176.094 -0.399 0.000 1.061 329 V CA -0.577 61.508 62.300 -0.360 0.000 0.913 329 V CB 1.003 32.382 31.823 -0.740 0.000 1.005 329 V HN 1.055 nan 8.190 nan 0.000 0.428 330 c N 3.705 121.994 118.600 -0.517 0.000 2.707 330 c HA 0.815 5.390 4.570 0.008 0.000 0.313 330 c C -0.785 173.030 174.090 -0.459 0.000 1.209 330 c CA -0.438 55.700 56.329 -0.319 0.000 1.635 330 c CB 1.661 44.079 42.510 -0.153 0.000 2.206 330 c HN 0.988 nan 8.230 nan 0.000 0.485 331 W N 0.790 122.112 121.300 0.037 0.000 2.950 331 W HA 0.416 5.081 4.660 0.008 0.000 0.340 331 W C -0.198 176.330 176.519 0.015 0.000 1.139 331 W CA -0.465 56.893 57.345 0.022 0.000 1.188 331 W CB 1.200 30.667 29.460 0.011 0.000 1.426 331 W HN 0.709 nan 8.180 nan 0.000 0.531 332 Q N 1.467 121.410 119.800 0.238 0.000 2.333 332 Q HA 0.261 4.606 4.340 0.008 0.000 0.299 332 Q C 0.444 176.526 176.000 0.137 0.000 1.067 332 Q CA 0.178 56.063 55.803 0.136 0.000 0.943 332 Q CB 0.852 29.652 28.738 0.103 0.000 1.233 332 Q HN 0.467 nan 8.270 nan 0.000 0.401 333 A N 3.035 125.911 122.820 0.093 0.000 2.583 333 A HA 0.234 4.559 4.320 0.008 0.000 0.249 333 A C 1.242 178.875 177.584 0.083 0.000 1.035 333 A CA 0.907 52.992 52.037 0.081 0.000 0.777 333 A CB -0.939 18.087 19.000 0.044 0.000 0.942 333 A HN 1.348 nan 8.150 nan 0.000 0.516 334 G N 1.758 110.619 108.800 0.102 0.000 2.184 334 G HA2 -0.272 3.693 3.960 0.008 0.000 0.264 334 G HA3 -0.272 3.693 3.960 0.008 0.000 0.264 334 G C 0.889 175.833 174.900 0.074 0.000 0.975 334 G CA 1.358 46.516 45.100 0.097 0.000 0.642 334 G HN 2.240 nan 8.290 nan 0.000 0.536 335 T N -1.416 113.171 114.554 0.054 0.000 3.145 335 T HA 0.412 4.767 4.350 0.008 0.000 0.255 335 T C 0.880 175.436 174.700 -0.241 0.000 1.039 335 T CA 0.899 62.987 62.100 -0.021 0.000 0.928 335 T CB 0.174 69.066 68.868 0.040 0.000 1.029 335 T HN 0.378 nan 8.240 nan 0.000 0.554 336 T N 5.988 120.328 114.554 -0.356 0.000 2.822 336 T HA 0.142 4.497 4.350 0.008 0.000 0.288 336 T C -2.032 172.017 174.700 -1.085 0.000 0.991 336 T CA -0.542 60.932 62.100 -1.044 0.000 1.176 336 T CB 0.680 68.793 68.868 -1.258 0.000 0.951 336 T HN 0.270 nan 8.240 nan 0.000 0.526 337 P HA 0.100 nan 4.420 nan 0.000 0.218 337 P C 0.331 177.476 177.300 -0.259 0.000 1.793 337 P CA -0.354 62.429 63.100 -0.528 0.000 0.941 337 P CB -0.335 31.113 31.700 -0.420 0.000 1.919 338 W N 2.219 123.447 121.300 -0.120 0.000 2.305 338 W HA -0.306 4.359 4.660 0.008 0.000 0.308 338 W C 2.170 178.755 176.519 0.109 0.000 1.226 338 W CA 1.651 58.988 57.345 -0.014 0.000 1.253 338 W CB -1.575 27.854 29.460 -0.052 0.000 1.146 338 W HN 0.290 nan 8.180 nan 0.000 0.507 339 N N 1.618 120.489 118.700 0.285 0.000 2.348 339 N HA -0.206 4.539 4.740 0.008 0.000 0.185 339 N C 1.391 176.975 175.510 0.123 0.000 1.019 339 N CA 2.061 55.221 53.050 0.182 0.000 0.880 339 N CB -1.024 37.518 38.487 0.092 0.000 0.965 339 N HN 0.453 nan 8.380 nan 0.000 0.437 340 I N -4.322 116.293 120.570 0.076 0.000 3.059 340 I HA 0.239 4.414 4.170 0.008 0.000 0.270 340 I C -0.399 175.684 176.117 -0.056 0.000 1.238 340 I CA -0.170 61.107 61.300 -0.039 0.000 1.478 340 I CB -0.236 37.672 38.000 -0.153 0.000 1.097 340 I HN -0.164 nan 8.210 nan 0.000 0.455 341 F N 3.953 124.003 119.950 0.167 0.000 2.385 341 F HA 0.514 5.047 4.527 0.009 0.000 0.336 341 F C -1.965 173.993 175.800 0.264 0.000 1.100 341 F CA -2.571 55.586 58.000 0.263 0.000 1.116 341 F CB 0.505 39.667 39.000 0.271 0.000 1.166 341 F HN -0.116 nan 8.300 nan 0.000 0.511 342 P HA 0.229 nan 4.420 nan 0.000 0.279 342 P C -0.881 176.664 177.300 0.409 0.000 1.252 342 P CA -0.309 62.998 63.100 0.345 0.000 0.811 342 P CB 1.690 33.543 31.700 0.255 0.000 1.035 343 V N -0.197 119.882 119.914 0.275 0.000 2.785 343 V HA 0.516 4.641 4.120 0.008 0.000 0.300 343 V C 0.105 176.325 176.094 0.211 0.000 1.062 343 V CA -0.634 61.822 62.300 0.259 0.000 1.029 343 V CB 0.535 32.455 31.823 0.162 0.000 1.024 343 V HN 0.308 nan 8.190 nan 0.000 0.477 344 I N 2.633 123.322 120.570 0.198 0.000 2.436 344 I HA 0.462 4.638 4.170 0.008 0.000 0.289 344 I C -0.101 176.039 176.117 0.038 0.000 1.010 344 I CA -0.162 61.193 61.300 0.092 0.000 1.098 344 I CB 1.983 40.014 38.000 0.052 0.000 1.266 344 I HN 0.696 nan 8.210 nan 0.000 0.434 345 S N 7.070 122.761 115.700 -0.016 0.000 2.454 345 S HA 0.637 5.112 4.470 0.008 0.000 0.306 345 S C -0.443 174.079 174.600 -0.130 0.000 1.100 345 S CA -0.617 57.524 58.200 -0.097 0.000 1.087 345 S CB 1.389 64.522 63.200 -0.111 0.000 1.019 345 S HN 0.359 nan 8.310 nan 0.000 0.480 346 L N 3.704 124.779 121.223 -0.246 0.000 2.319 346 L HA 0.476 4.821 4.340 0.008 0.000 0.281 346 L C -1.323 175.312 176.870 -0.392 0.000 1.005 346 L CA -0.768 53.909 54.840 -0.272 0.000 0.828 346 L CB 0.745 42.622 42.059 -0.303 0.000 1.227 346 L HN 0.613 nan 8.230 nan 0.000 0.415 347 Y N 3.948 123.994 120.300 -0.423 0.000 2.313 347 Y HA 0.480 5.035 4.550 0.008 0.000 0.332 347 Y C 0.160 175.769 175.900 -0.485 0.000 1.071 347 Y CA -0.243 57.578 58.100 -0.464 0.000 1.169 347 Y CB 1.095 39.335 38.460 -0.367 0.000 1.192 347 Y HN 0.362 nan 8.280 nan 0.000 0.487 348 L N 4.146 124.993 121.223 -0.626 0.000 2.342 348 L HA 0.484 4.829 4.340 0.008 0.000 0.271 348 L C 0.024 176.690 176.870 -0.340 0.000 1.008 348 L CA -1.123 53.381 54.840 -0.560 0.000 0.818 348 L CB 1.791 43.330 42.059 -0.867 0.000 1.296 348 L HN 0.602 nan 8.230 nan 0.000 0.427 349 M N 1.505 121.055 119.600 -0.083 0.000 2.260 349 M HA 0.169 4.654 4.480 0.008 0.000 0.348 349 M C 0.501 176.923 176.300 0.202 0.000 1.342 349 M CA 0.374 55.713 55.300 0.065 0.000 1.040 349 M CB 0.622 33.276 32.600 0.090 0.000 1.810 349 M HN 0.735 nan 8.290 nan 0.000 0.453 350 G N 3.281 112.246 108.800 0.274 0.000 2.543 350 G HA2 0.215 4.180 3.960 0.008 0.000 0.290 350 G HA3 0.215 4.180 3.960 0.008 0.000 0.290 350 G C 0.067 175.137 174.900 0.284 0.000 1.310 350 G CA -0.427 44.923 45.100 0.416 0.000 1.025 350 G HN 0.891 nan 8.290 nan 0.000 0.502 351 E N -1.521 118.834 120.200 0.259 0.000 2.371 351 E HA 0.041 4.396 4.350 0.008 0.000 0.194 351 E C 0.444 177.116 176.600 0.121 0.000 1.012 351 E CA 0.113 56.608 56.400 0.160 0.000 0.860 351 E CB 0.448 30.214 29.700 0.110 0.000 0.811 351 E HN 0.079 nan 8.360 nan 0.000 0.502 352 V N 1.899 121.899 119.914 0.143 0.000 2.617 352 V HA 0.075 4.200 4.120 0.008 0.000 0.298 352 V C 0.418 176.578 176.094 0.111 0.000 1.048 352 V CA -0.515 61.851 62.300 0.110 0.000 0.964 352 V CB 1.717 33.608 31.823 0.113 0.000 1.004 352 V HN 0.063 nan 8.190 nan 0.000 0.466 353 T N 4.736 119.339 114.554 0.082 0.000 2.934 353 T HA 0.017 4.372 4.350 0.008 0.000 0.306 353 T C 0.893 175.642 174.700 0.082 0.000 1.042 353 T CA 0.258 62.402 62.100 0.074 0.000 1.145 353 T CB -0.247 68.653 68.868 0.054 0.000 0.982 353 T HN 0.825 nan 8.240 nan 0.000 0.544 354 N N 0.993 119.741 118.700 0.080 0.000 2.714 354 N HA -0.181 4.564 4.740 0.008 0.000 0.250 354 N C -0.135 175.438 175.510 0.106 0.000 1.117 354 N CA 0.985 54.083 53.050 0.080 0.000 0.719 354 N CB -0.744 37.782 38.487 0.064 0.000 1.081 354 N HN 0.864 nan 8.380 nan 0.000 0.557 355 Q N 0.341 120.222 119.800 0.134 0.000 2.356 355 Q HA 0.577 4.922 4.340 0.008 0.000 0.270 355 Q C -0.671 175.461 176.000 0.221 0.000 1.058 355 Q CA -0.550 55.360 55.803 0.178 0.000 0.802 355 Q CB 1.637 30.489 28.738 0.190 0.000 1.303 355 Q HN 0.271 nan 8.270 nan 0.000 0.444 356 S N 2.475 118.327 115.700 0.252 0.000 2.704 356 S HA 0.888 5.363 4.470 0.008 0.000 0.296 356 S C -0.846 173.941 174.600 0.311 0.000 1.138 356 S CA -0.698 57.652 58.200 0.250 0.000 0.875 356 S CB 1.197 64.503 63.200 0.177 0.000 1.151 356 S HN 0.644 nan 8.310 nan 0.000 0.500 357 F N -1.308 118.660 119.950 0.030 0.000 2.664 357 F HA 0.879 5.411 4.527 0.008 0.000 0.317 357 F C -0.746 174.857 175.800 -0.329 0.000 1.108 357 F CA -1.275 56.587 58.000 -0.229 0.000 0.957 357 F CB 1.376 40.007 39.000 -0.615 0.000 1.365 357 F HN 0.967 nan 8.300 nan 0.000 0.475 358 R N 1.987 122.239 120.500 -0.414 0.000 2.795 358 R HA 0.845 5.190 4.340 0.008 0.000 0.275 358 R C -1.591 174.433 176.300 -0.460 0.000 0.981 358 R CA -0.955 54.673 56.100 -0.787 0.000 0.917 358 R CB 2.544 32.017 30.300 -1.378 0.000 1.202 358 R HN 1.006 nan 8.270 nan 0.000 0.469 359 I N -0.806 119.444 120.570 -0.534 0.000 2.433 359 I HA 0.532 4.707 4.170 0.008 0.000 0.292 359 I C -1.101 174.899 176.117 -0.195 0.000 1.001 359 I CA -0.735 60.312 61.300 -0.422 0.000 1.119 359 I CB 2.568 40.006 38.000 -0.937 0.000 1.289 359 I HN 0.512 nan 8.210 nan 0.000 0.438 360 T N 7.409 122.003 114.554 0.067 0.000 2.812 360 T HA 0.630 4.985 4.350 0.008 0.000 0.282 360 T C -0.156 174.677 174.700 0.221 0.000 0.990 360 T CA -0.442 61.714 62.100 0.094 0.000 0.960 360 T CB 1.497 70.385 68.868 0.033 0.000 0.948 360 T HN 0.661 nan 8.240 nan 0.000 0.438 361 I N 0.901 121.591 120.570 0.199 0.000 2.750 361 I HA 0.731 4.906 4.170 0.008 0.000 0.308 361 I C -0.945 175.272 176.117 0.168 0.000 1.016 361 I CA -1.325 60.076 61.300 0.169 0.000 1.098 361 I CB 1.293 39.432 38.000 0.232 0.000 1.279 361 I HN 0.425 nan 8.210 nan 0.000 0.454 362 L N 3.299 124.566 121.223 0.073 0.000 2.365 362 L HA 0.533 4.878 4.340 0.008 0.000 0.267 362 L C -1.528 175.213 176.870 -0.217 0.000 1.033 362 L CA -1.770 53.078 54.840 0.012 0.000 0.802 362 L CB 1.271 43.296 42.059 -0.057 0.000 1.267 362 L HN 0.443 nan 8.230 nan 0.000 0.457 363 P HA -0.140 nan 4.420 nan 0.000 0.222 363 P C 0.897 177.885 177.300 -0.519 0.000 1.147 363 P CA 1.051 63.544 63.100 -1.011 0.000 0.790 363 P CB 0.309 31.780 31.700 -0.381 0.000 0.780 364 Q N -0.469 119.042 119.800 -0.482 0.000 2.364 364 Q HA -0.162 4.183 4.340 0.008 0.000 0.209 364 Q C 2.184 178.045 176.000 -0.232 0.000 0.977 364 Q CA 1.492 56.948 55.803 -0.577 0.000 0.885 364 Q CB -0.420 27.875 28.738 -0.739 0.000 0.941 364 Q HN 0.303 nan 8.270 nan 0.000 0.464 365 Q N -1.747 117.945 119.800 -0.179 0.000 2.200 365 Q HA -0.023 4.323 4.340 0.008 0.000 0.197 365 Q C 1.245 177.269 176.000 0.041 0.000 0.953 365 Q CA 0.927 56.708 55.803 -0.036 0.000 0.851 365 Q CB 0.002 28.750 28.738 0.018 0.000 0.938 365 Q HN 0.669 nan 8.270 nan 0.000 0.488 366 Y N -1.195 119.131 120.300 0.044 0.000 2.529 366 Y HA 0.368 4.923 4.550 0.008 0.000 0.290 366 Y C -0.211 175.707 175.900 0.030 0.000 1.177 366 Y CA -0.179 57.930 58.100 0.015 0.000 1.305 366 Y CB -0.116 38.348 38.460 0.005 0.000 1.047 366 Y HN -0.158 nan 8.280 nan 0.000 0.522 367 L N 3.014 124.246 121.223 0.015 0.000 2.294 367 L HA 0.439 4.784 4.340 0.008 0.000 0.283 367 L C -0.067 176.955 176.870 0.254 0.000 1.015 367 L CA -0.693 54.217 54.840 0.118 0.000 0.831 367 L CB 1.443 43.428 42.059 -0.123 0.000 1.217 367 L HN 0.102 nan 8.230 nan 0.000 0.420 368 R N 5.155 125.813 120.500 0.264 0.000 2.234 368 R HA 0.348 4.693 4.340 0.008 0.000 0.324 368 R C -2.430 174.041 176.300 0.285 0.000 1.054 368 R CA -1.463 54.779 56.100 0.237 0.000 0.912 368 R CB 1.042 31.423 30.300 0.134 0.000 1.030 368 R HN 0.226 nan 8.270 nan 0.000 0.455 369 P HA -0.034 nan 4.420 nan 0.000 0.268 369 P C -1.196 176.091 177.300 -0.022 0.000 1.204 369 P CA -0.123 62.990 63.100 0.022 0.000 0.768 369 P CB 0.944 32.678 31.700 0.057 0.000 0.842 370 V N -0.347 119.509 119.914 -0.097 0.000 3.049 370 V HA 0.603 4.728 4.120 0.008 0.000 0.309 370 V C -0.482 175.571 176.094 -0.068 0.000 1.148 370 V CA -1.385 60.887 62.300 -0.047 0.000 0.990 370 V CB 2.088 33.904 31.823 -0.011 0.000 1.039 370 V HN 0.232 nan 8.190 nan 0.000 0.430 371 E N 1.874 122.052 120.200 -0.037 0.000 2.316 371 E HA 0.275 4.630 4.350 0.008 0.000 0.275 371 E C -0.344 176.235 176.600 -0.035 0.000 1.029 371 E CA 0.132 56.512 56.400 -0.032 0.000 0.871 371 E CB 1.031 30.721 29.700 -0.017 0.000 1.022 371 E HN 0.919 nan 8.360 nan 0.000 0.418 372 D N 2.541 122.918 120.400 -0.038 0.000 2.443 372 D HA -0.062 4.583 4.640 0.008 0.000 0.239 372 D C 0.786 177.071 176.300 -0.024 0.000 1.136 372 D CA 0.005 53.985 54.000 -0.035 0.000 0.879 372 D CB 1.010 41.789 40.800 -0.035 0.000 1.195 372 D HN 0.272 nan 8.370 nan 0.000 0.443 373 V N 2.929 122.830 119.914 -0.021 0.000 2.688 373 V HA -0.162 3.963 4.120 0.008 0.000 0.256 373 V C 1.775 177.860 176.094 -0.015 0.000 1.084 373 V CA 2.084 64.375 62.300 -0.015 0.000 1.103 373 V CB -0.878 30.938 31.823 -0.012 0.000 0.688 373 V HN 0.688 nan 8.190 nan 0.000 0.480 374 A N -0.488 122.322 122.820 -0.017 0.000 2.500 374 A HA 0.293 4.618 4.320 0.008 0.000 0.267 374 A C 1.449 179.025 177.584 -0.014 0.000 1.290 374 A CA 0.721 52.749 52.037 -0.015 0.000 0.928 374 A CB -0.560 18.430 19.000 -0.015 0.000 1.066 374 A HN 0.819 nan 8.150 nan 0.000 0.516 375 T N -1.294 113.251 114.554 -0.016 0.000 3.757 375 T HA -0.288 4.067 4.350 0.008 0.000 0.349 375 T C 0.749 175.441 174.700 -0.013 0.000 0.760 375 T CA 0.919 63.011 62.100 -0.014 0.000 1.833 375 T CB -2.972 65.888 68.868 -0.012 0.000 1.881 375 T HN 1.644 nan 8.240 nan 0.000 0.753 376 S N 0.389 116.081 115.700 -0.014 0.000 2.650 376 S HA 0.163 4.638 4.470 0.008 0.000 0.251 376 S C 1.042 175.636 174.600 -0.009 0.000 1.325 376 S CA -0.178 58.016 58.200 -0.011 0.000 0.967 376 S CB 0.377 63.571 63.200 -0.011 0.000 1.000 376 S HN 0.634 nan 8.310 nan 0.000 0.584 377 Q N 0.147 119.944 119.800 -0.004 0.000 2.280 377 Q HA 0.204 4.550 4.340 0.008 0.000 0.202 377 Q C -0.761 175.246 176.000 0.012 0.000 0.903 377 Q CA -0.183 55.620 55.803 0.000 0.000 0.948 377 Q CB -0.057 28.682 28.738 0.001 0.000 1.058 377 Q HN 0.554 nan 8.270 nan 0.000 0.493 378 D N 1.327 121.734 120.400 0.011 0.000 2.344 378 D HA 0.091 4.736 4.640 0.008 0.000 0.244 378 D C -0.492 175.822 176.300 0.023 0.000 1.134 378 D CA 0.157 54.175 54.000 0.029 0.000 0.930 378 D CB 0.807 41.614 40.800 0.011 0.000 1.175 378 D HN -0.085 nan 8.370 nan 0.000 0.437 379 D N 0.654 121.099 120.400 0.074 0.000 2.329 379 D HA 0.263 4.908 4.640 0.008 0.000 0.232 379 D C -0.463 175.809 176.300 -0.046 0.000 1.088 379 D CA -0.188 53.825 54.000 0.022 0.000 0.835 379 D CB 0.580 41.493 40.800 0.188 0.000 1.078 379 D HN 0.170 nan 8.370 nan 0.000 0.495 380 c N 2.671 121.079 118.600 -0.321 0.000 2.529 380 c HA 0.723 5.298 4.570 0.008 0.000 0.329 380 c C -0.649 173.091 174.090 -0.583 0.000 1.194 380 c CA -0.761 55.408 56.329 -0.266 0.000 1.779 380 c CB 0.312 42.744 42.510 -0.129 0.000 2.322 380 c HN 0.549 nan 8.230 nan 0.000 0.500 381 Y N -0.513 119.847 120.300 0.100 0.000 2.625 381 Y HA 0.587 5.142 4.550 0.008 0.000 0.338 381 Y C -0.181 175.816 175.900 0.162 0.000 1.123 381 Y CA -1.086 57.098 58.100 0.140 0.000 1.046 381 Y CB 1.165 39.734 38.460 0.182 0.000 1.299 381 Y HN 0.442 nan 8.280 nan 0.000 0.464 382 K N 0.802 121.396 120.400 0.322 0.000 2.318 382 K HA 0.418 4.743 4.320 0.008 0.000 0.249 382 K C -1.620 175.094 176.600 0.189 0.000 0.942 382 K CA -0.970 55.450 56.287 0.222 0.000 0.808 382 K CB 2.173 34.745 32.500 0.120 0.000 1.189 382 K HN 0.528 nan 8.250 nan 0.000 0.428 383 F N 2.096 121.885 119.950 -0.269 0.000 2.502 383 F HA 0.155 4.687 4.527 0.009 0.000 0.371 383 F C 0.444 176.195 175.800 -0.082 0.000 1.083 383 F CA -0.566 57.221 58.000 -0.355 0.000 1.174 383 F CB 0.432 38.848 39.000 -0.972 0.000 1.096 383 F HN 0.614 nan 8.300 nan 0.000 0.545 384 A N 8.076 130.765 122.820 -0.219 0.000 2.797 384 A HA 0.405 4.730 4.320 0.008 0.000 0.287 384 A C 0.054 177.444 177.584 -0.323 0.000 1.369 384 A CA -0.209 51.717 52.037 -0.185 0.000 0.968 384 A CB -1.158 17.832 19.000 -0.016 0.000 1.069 384 A HN 0.622 nan 8.150 nan 0.000 0.571 385 I N 1.005 121.154 120.570 -0.702 0.000 2.466 385 I HA 0.408 4.583 4.170 0.008 0.000 0.289 385 I C -0.110 175.922 176.117 -0.142 0.000 1.026 385 I CA -0.371 60.648 61.300 -0.468 0.000 1.078 385 I CB 2.334 39.934 38.000 -0.667 0.000 1.249 385 I HN 0.313 nan 8.210 nan 0.000 0.429 386 S N 4.229 119.884 115.700 -0.074 0.000 2.651 386 S HA 0.552 5.027 4.470 0.008 0.000 0.279 386 S C -0.975 173.269 174.600 -0.592 0.000 1.148 386 S CA -1.013 56.999 58.200 -0.313 0.000 0.837 386 S CB 1.881 64.952 63.200 -0.214 0.000 1.138 386 S HN 0.639 nan 8.310 nan 0.000 0.478 387 Q N 0.314 119.492 119.800 -1.037 0.000 2.260 387 Q HA 0.735 5.080 4.340 0.008 0.000 0.242 387 Q C -0.396 175.432 176.000 -0.287 0.000 0.932 387 Q CA -0.623 54.782 55.803 -0.665 0.000 0.891 387 Q CB 1.264 29.587 28.738 -0.691 0.000 1.222 387 Q HN 0.641 nan 8.270 nan 0.000 0.453 388 S N 0.198 115.804 115.700 -0.157 0.000 2.570 388 S HA 0.435 4.910 4.470 0.008 0.000 0.286 388 S C -0.244 174.302 174.600 -0.089 0.000 1.099 388 S CA -0.220 57.912 58.200 -0.112 0.000 0.913 388 S CB 1.720 64.861 63.200 -0.099 0.000 1.085 388 S HN 0.771 nan 8.310 nan 0.000 0.480 389 S N 0.657 116.301 115.700 -0.093 0.000 2.629 389 S HA 0.168 4.643 4.470 0.008 0.000 0.236 389 S C 0.603 175.111 174.600 -0.153 0.000 1.010 389 S CA 0.346 58.489 58.200 -0.095 0.000 0.981 389 S CB -0.148 63.018 63.200 -0.058 0.000 0.919 389 S HN 0.932 nan 8.310 nan 0.000 0.514 390 T N -1.757 112.699 114.554 -0.163 0.000 3.380 390 T HA 0.629 4.984 4.350 0.008 0.000 0.289 390 T C 0.805 175.365 174.700 -0.233 0.000 1.012 390 T CA 0.040 62.023 62.100 -0.196 0.000 0.944 390 T CB 0.014 68.792 68.868 -0.150 0.000 1.172 390 T HN 1.290 nan 8.240 nan 0.000 0.502 391 G N 1.123 109.781 108.800 -0.237 0.000 2.710 391 G HA2 -0.047 3.918 3.960 0.008 0.000 0.668 391 G HA3 -0.047 3.918 3.960 0.008 0.000 0.668 391 G C -0.443 174.388 174.900 -0.114 0.000 1.320 391 G CA -0.648 44.338 45.100 -0.189 0.000 0.860 391 G HN 0.517 nan 8.290 nan 0.000 0.538 392 T N 0.019 114.534 114.554 -0.066 0.000 2.884 392 T HA 0.490 4.846 4.350 0.008 0.000 0.298 392 T C 0.327 174.991 174.700 -0.060 0.000 0.998 392 T CA 0.155 62.235 62.100 -0.033 0.000 1.124 392 T CB 1.354 70.226 68.868 0.006 0.000 0.931 392 T HN 1.136 nan 8.240 nan 0.000 0.531 393 V N 5.098 124.987 119.914 -0.043 0.000 2.409 393 V HA 0.298 4.423 4.120 0.008 0.000 0.290 393 V C -0.016 176.082 176.094 0.008 0.000 1.017 393 V CA -0.662 61.618 62.300 -0.035 0.000 0.841 393 V CB 1.346 33.141 31.823 -0.047 0.000 1.003 393 V HN 0.904 nan 8.190 nan 0.000 0.426 394 M N 4.605 124.228 119.600 0.039 0.000 2.497 394 M HA 0.345 4.830 4.480 0.008 0.000 0.336 394 M C 1.041 177.400 176.300 0.098 0.000 1.378 394 M CA 0.156 55.499 55.300 0.072 0.000 1.375 394 M CB 0.428 33.087 32.600 0.098 0.000 1.337 394 M HN 0.779 nan 8.290 nan 0.000 0.461 395 G N 1.065 109.913 108.800 0.080 0.000 2.553 395 G HA2 0.429 4.394 3.960 0.008 0.000 0.278 395 G HA3 0.429 4.394 3.960 0.008 0.000 0.278 395 G C 0.901 175.870 174.900 0.115 0.000 1.349 395 G CA 0.007 45.160 45.100 0.088 0.000 1.037 395 G HN 0.733 nan 8.290 nan 0.000 0.508 396 A N -1.082 121.810 122.820 0.120 0.000 1.908 396 A HA -0.069 4.256 4.320 0.008 0.000 0.218 396 A C 2.599 180.267 177.584 0.140 0.000 1.181 396 A CA 3.067 55.192 52.037 0.147 0.000 0.627 396 A CB -1.003 18.128 19.000 0.219 0.000 0.818 396 A HN 1.362 nan 8.150 nan 0.000 0.445 397 V N -2.230 117.759 119.914 0.125 0.000 2.594 397 V HA -0.171 3.954 4.120 0.008 0.000 0.253 397 V C 2.037 178.205 176.094 0.123 0.000 1.069 397 V CA 1.687 64.055 62.300 0.114 0.000 1.082 397 V CB -0.849 31.034 31.823 0.100 0.000 0.680 397 V HN 0.415 nan 8.190 nan 0.000 0.469 398 I N -0.144 120.516 120.570 0.150 0.000 2.400 398 I HA -0.026 4.149 4.170 0.008 0.000 0.248 398 I C 2.653 178.949 176.117 0.298 0.000 1.109 398 I CA 1.630 63.062 61.300 0.220 0.000 1.425 398 I CB -0.961 37.160 38.000 0.202 0.000 1.094 398 I HN 0.315 nan 8.210 nan 0.000 0.425 399 M N 0.209 119.949 119.600 0.234 0.000 2.279 399 M HA -0.187 4.298 4.480 0.008 0.000 0.264 399 M C 1.876 178.256 176.300 0.133 0.000 1.062 399 M CA 1.424 56.861 55.300 0.227 0.000 1.099 399 M CB -0.485 32.196 32.600 0.135 0.000 1.394 399 M HN 0.222 nan 8.290 nan 0.000 0.426 400 E N 0.019 120.257 120.200 0.063 0.000 2.265 400 E HA -0.115 4.240 4.350 0.008 0.000 0.196 400 E C 1.986 178.544 176.600 -0.070 0.000 0.996 400 E CA 0.871 57.267 56.400 -0.008 0.000 0.832 400 E CB -0.162 29.551 29.700 0.021 0.000 0.756 400 E HN 0.625 nan 8.360 nan 0.000 0.491 401 G N -0.178 108.499 108.800 -0.205 0.000 2.777 401 G HA2 0.057 4.022 3.960 0.008 0.000 0.211 401 G HA3 0.057 4.022 3.960 0.008 0.000 0.211 401 G C 0.161 174.441 174.900 -1.034 0.000 1.149 401 G CA 0.024 44.724 45.100 -0.666 0.000 0.785 401 G HN -0.002 nan 8.290 nan 0.000 0.536 402 F N -2.459 117.528 119.950 0.061 0.000 2.629 402 F HA 0.494 5.026 4.527 0.008 0.000 0.316 402 F C -0.984 174.874 175.800 0.096 0.000 1.081 402 F CA -1.886 56.164 58.000 0.082 0.000 0.954 402 F CB 1.294 40.388 39.000 0.155 0.000 1.337 402 F HN -0.120 nan 8.300 nan 0.000 0.474 403 Y N 2.120 122.494 120.300 0.123 0.000 2.341 403 Y HA 0.654 5.209 4.550 0.008 0.000 0.340 403 Y C -0.982 174.799 175.900 -0.197 0.000 0.997 403 Y CA -1.563 56.517 58.100 -0.035 0.000 1.149 403 Y CB 0.744 39.181 38.460 -0.038 0.000 1.171 403 Y HN 0.311 nan 8.280 nan 0.000 0.494 404 V N 7.378 127.007 119.914 -0.475 0.000 2.384 404 V HA 0.375 4.500 4.120 0.008 0.000 0.287 404 V C -0.601 174.925 176.094 -0.947 0.000 1.020 404 V CA -1.020 60.781 62.300 -0.831 0.000 0.850 404 V CB 1.354 32.747 31.823 -0.716 0.000 0.987 404 V HN 0.542 nan 8.190 nan 0.000 0.436 405 V N 5.591 124.872 119.914 -1.055 0.000 2.350 405 V HA 0.411 4.536 4.120 0.008 0.000 0.276 405 V C -0.430 175.156 176.094 -0.846 0.000 1.028 405 V CA -0.287 61.522 62.300 -0.819 0.000 0.860 405 V CB 1.003 32.451 31.823 -0.625 0.000 0.990 405 V HN 0.715 nan 8.190 nan 0.000 0.453 406 F N 2.937 122.359 119.950 -0.879 0.000 2.451 406 F HA 0.282 4.815 4.527 0.009 0.000 0.356 406 F C 0.834 176.247 175.800 -0.645 0.000 1.178 406 F CA -0.407 57.002 58.000 -0.985 0.000 1.210 406 F CB 0.491 38.336 39.000 -1.925 0.000 1.504 406 F HN 0.425 nan 8.300 nan 0.000 0.598 407 D N 3.150 123.419 120.400 -0.219 0.000 2.558 407 D HA 0.099 4.744 4.640 0.008 0.000 0.221 407 D C 1.421 177.739 176.300 0.030 0.000 1.143 407 D CA 0.091 54.042 54.000 -0.081 0.000 1.010 407 D CB 0.237 41.006 40.800 -0.052 0.000 1.068 407 D HN 0.449 nan 8.370 nan 0.000 0.511 408 R N 1.488 122.039 120.500 0.085 0.000 2.096 408 R HA -0.125 4.220 4.340 0.008 0.000 0.235 408 R C 2.105 178.514 176.300 0.182 0.000 1.127 408 R CA 1.468 57.712 56.100 0.241 0.000 0.968 408 R CB -0.055 30.424 30.300 0.299 0.000 0.861 408 R HN 0.347 nan 8.270 nan 0.000 0.440 409 A N 1.160 124.054 122.820 0.122 0.000 1.940 409 A HA -0.151 4.174 4.320 0.008 0.000 0.219 409 A C 1.714 179.325 177.584 0.045 0.000 1.176 409 A CA 1.305 53.393 52.037 0.086 0.000 0.631 409 A CB -0.179 18.861 19.000 0.066 0.000 0.814 409 A HN 0.228 nan 8.150 nan 0.000 0.446 410 R N -1.555 118.953 120.500 0.013 0.000 2.507 410 R HA 0.220 4.565 4.340 0.008 0.000 0.298 410 R C -0.034 176.268 176.300 0.003 0.000 0.999 410 R CA 0.110 56.196 56.100 -0.023 0.000 1.082 410 R CB 0.070 30.308 30.300 -0.104 0.000 1.246 410 R HN 0.469 nan 8.270 nan 0.000 0.553 411 K N 2.118 122.554 120.400 0.060 0.000 3.278 411 K HA -0.243 4.082 4.320 0.008 0.000 0.270 411 K C -1.028 175.632 176.600 0.100 0.000 0.955 411 K CA 0.852 57.197 56.287 0.097 0.000 0.723 411 K CB -0.626 31.910 32.500 0.059 0.000 1.382 411 K HN 0.452 nan 8.250 nan 0.000 0.461 412 R N -0.209 120.348 120.500 0.094 0.000 2.739 412 R HA 0.634 4.979 4.340 0.008 0.000 0.271 412 R C -0.870 175.489 176.300 0.098 0.000 1.010 412 R CA -1.164 55.006 56.100 0.117 0.000 0.897 412 R CB 1.140 31.484 30.300 0.073 0.000 1.236 412 R HN 0.073 nan 8.270 nan 0.000 0.466 413 I N 1.033 121.663 120.570 0.100 0.000 2.436 413 I HA 0.453 4.628 4.170 0.008 0.000 0.289 413 I C 0.032 176.036 176.117 -0.188 0.000 1.010 413 I CA -0.891 60.295 61.300 -0.190 0.000 1.098 413 I CB 2.311 40.140 38.000 -0.285 0.000 1.266 413 I HN 0.873 nan 8.210 nan 0.000 0.434 414 G N 5.318 113.767 108.800 -0.585 0.000 2.371 414 G HA2 0.720 4.686 3.960 0.008 0.000 0.326 414 G HA3 0.720 4.686 3.960 0.008 0.000 0.326 414 G C -1.317 173.039 174.900 -0.908 0.000 1.127 414 G CA -0.224 44.291 45.100 -0.976 0.000 0.885 414 G HN 0.329 nan 8.290 nan 0.000 0.477 415 F N 0.500 120.103 119.950 -0.579 0.000 2.540 415 F HA 0.739 5.271 4.527 0.009 0.000 0.317 415 F C 0.375 176.015 175.800 -0.267 0.000 1.104 415 F CA -0.541 57.237 58.000 -0.371 0.000 0.913 415 F CB 2.800 41.627 39.000 -0.288 0.000 1.170 415 F HN 0.722 nan 8.300 nan 0.000 0.450 416 A N 1.544 124.407 122.820 0.073 0.000 2.572 416 A HA 0.718 5.043 4.320 0.008 0.000 0.295 416 A C -1.435 176.367 177.584 0.363 0.000 1.072 416 A CA -0.835 51.292 52.037 0.150 0.000 0.691 416 A CB 1.116 20.047 19.000 -0.114 0.000 1.291 416 A HN 0.459 nan 8.150 nan 0.000 0.404 417 V N 1.818 121.928 119.914 0.326 0.000 2.557 417 V HA 0.187 4.312 4.120 0.008 0.000 0.301 417 V C 1.235 177.429 176.094 0.167 0.000 1.026 417 V CA 0.574 62.975 62.300 0.169 0.000 1.137 417 V CB 1.043 32.897 31.823 0.052 0.000 0.917 417 V HN 0.933 nan 8.190 nan 0.000 0.484 418 S N 4.210 119.943 115.700 0.056 0.000 2.549 418 S HA 0.366 4.841 4.470 0.008 0.000 0.279 418 S C 1.296 176.002 174.600 0.177 0.000 1.321 418 S CA -0.144 58.135 58.200 0.133 0.000 1.054 418 S CB 1.240 64.485 63.200 0.075 0.000 0.899 418 S HN 0.991 nan 8.310 nan 0.000 0.497 419 A N 3.166 126.045 122.820 0.099 0.000 2.172 419 A HA -0.013 4.312 4.320 0.008 0.000 0.216 419 A C 1.756 179.367 177.584 0.044 0.000 1.154 419 A CA 1.155 53.227 52.037 0.058 0.000 0.701 419 A CB -1.027 17.963 19.000 -0.016 0.000 0.789 419 A HN 1.236 nan 8.150 nan 0.000 0.465 420 c N -0.871 117.757 118.600 0.047 0.000 2.863 420 c HA 0.398 4.973 4.570 0.008 0.000 0.284 420 c C 0.716 174.810 174.090 0.006 0.000 1.426 420 c CA -0.415 55.916 56.329 0.004 0.000 1.782 420 c CB -1.907 40.593 42.510 -0.018 0.000 2.554 420 c HN 0.647 nan 8.230 nan 0.000 0.566 421 H N 0.395 119.440 119.070 -0.042 0.000 2.629 421 H HA 0.541 5.102 4.556 0.008 0.000 0.357 421 H C -0.768 174.553 175.328 -0.012 0.000 1.121 421 H CA -0.143 55.860 56.048 -0.074 0.000 1.406 421 H CB 0.960 30.624 29.762 -0.163 0.000 1.456 421 H HN 0.167 nan 8.280 nan 0.000 0.579 422 V N 5.802 125.629 119.914 -0.146 0.000 2.498 422 V HA 0.197 4.322 4.120 0.008 0.000 0.279 422 V C 0.617 176.557 176.094 -0.257 0.000 1.048 422 V CA -0.076 62.069 62.300 -0.257 0.000 0.967 422 V CB 0.457 32.153 31.823 -0.211 0.000 0.988 422 V HN 1.052 nan 8.190 nan 0.000 0.473 423 H N 2.482 121.307 119.070 -0.408 0.000 2.984 423 H HA 0.667 5.228 4.556 0.008 0.000 0.277 423 H C -1.523 173.601 175.328 -0.339 0.000 1.502 423 H CA -0.853 54.985 56.048 -0.350 0.000 1.195 423 H CB 1.696 31.309 29.762 -0.248 0.000 1.866 423 H HN 0.641 nan 8.280 nan 0.000 0.594 424 D N -1.562 118.743 120.400 -0.157 0.000 2.687 424 D HA 0.126 4.771 4.640 0.008 0.000 0.264 424 D C 0.850 177.106 176.300 -0.074 0.000 1.091 424 D CA -0.463 53.420 54.000 -0.194 0.000 1.123 424 D CB 1.037 41.755 40.800 -0.136 0.000 1.407 424 D HN 0.726 nan 8.370 nan 0.000 0.591 425 E N -0.830 119.203 120.200 -0.279 0.000 2.418 425 E HA -0.059 4.296 4.350 0.008 0.000 0.197 425 E C 0.664 177.007 176.600 -0.428 0.000 1.026 425 E CA 0.767 56.931 56.400 -0.395 0.000 0.862 425 E CB -0.436 28.897 29.700 -0.611 0.000 0.799 425 E HN 0.496 nan 8.360 nan 0.000 0.518 426 F N 0.605 120.590 119.950 0.059 0.000 2.622 426 F HA 0.350 4.882 4.527 0.008 0.000 0.288 426 F C 1.174 177.005 175.800 0.052 0.000 1.120 426 F CA -0.331 57.700 58.000 0.053 0.000 1.423 426 F CB 0.534 39.566 39.000 0.053 0.000 1.127 426 F HN -0.237 nan 8.300 nan 0.000 0.588 427 R N -0.671 119.947 120.500 0.198 0.000 2.771 427 R HA 0.555 4.900 4.340 0.008 0.000 0.274 427 R C -0.945 175.407 176.300 0.087 0.000 0.987 427 R CA -0.572 55.607 56.100 0.133 0.000 0.908 427 R CB 2.254 32.635 30.300 0.136 0.000 1.213 427 R HN -0.184 nan 8.270 nan 0.000 0.468 428 T N -0.142 114.440 114.554 0.047 0.000 2.896 428 T HA 0.664 5.019 4.350 0.008 0.000 0.297 428 T C -0.780 173.930 174.700 0.017 0.000 1.108 428 T CA -0.412 61.708 62.100 0.033 0.000 1.004 428 T CB 1.618 70.431 68.868 -0.092 0.000 1.159 428 T HN 0.667 nan 8.240 nan 0.000 0.499 429 A N 1.572 124.336 122.820 -0.093 0.000 2.346 429 A HA 0.828 5.153 4.320 0.008 0.000 0.252 429 A C 0.331 177.823 177.584 -0.155 0.000 1.089 429 A CA 0.116 51.992 52.037 -0.268 0.000 0.797 429 A CB -0.255 18.283 19.000 -0.771 0.000 1.047 429 A HN 1.528 nan 8.150 nan 0.000 0.494 430 A N -0.578 122.260 122.820 0.031 0.000 2.606 430 A HA 0.643 4.968 4.320 0.008 0.000 0.293 430 A C -1.414 176.277 177.584 0.177 0.000 1.082 430 A CA -0.377 51.712 52.037 0.086 0.000 0.685 430 A CB 1.373 20.397 19.000 0.040 0.000 1.284 430 A HN 1.440 nan 8.150 nan 0.000 0.408 431 V N 1.719 121.705 119.914 0.120 0.000 2.462 431 V HA 0.482 4.607 4.120 0.008 0.000 0.288 431 V C -0.626 175.435 176.094 -0.055 0.000 1.020 431 V CA -0.239 62.092 62.300 0.053 0.000 0.857 431 V CB 1.134 33.050 31.823 0.156 0.000 1.013 431 V HN 0.940 nan 8.190 nan 0.000 0.431 432 E N 2.327 122.407 120.200 -0.200 0.000 2.343 432 E HA 0.886 5.241 4.350 0.008 0.000 0.270 432 E C -0.013 176.196 176.600 -0.651 0.000 0.895 432 E CA -0.716 55.504 56.400 -0.299 0.000 0.767 432 E CB 2.965 32.628 29.700 -0.062 0.000 1.248 432 E HN 0.837 nan 8.360 nan 0.000 0.440 433 G N 1.330 109.573 108.800 -0.927 0.000 2.441 433 G HA2 0.454 4.419 3.960 0.008 0.000 0.294 433 G HA3 0.454 4.419 3.960 0.008 0.000 0.294 433 G C -2.962 171.544 174.900 -0.656 0.000 1.393 433 G CA -0.756 43.581 45.100 -1.271 0.000 0.796 433 G HN 0.380 nan 8.290 nan 0.000 0.494 434 P HA 0.805 nan 4.420 nan 0.000 0.285 434 P C -1.593 175.338 177.300 -0.615 0.000 1.285 434 P CA -0.668 62.198 63.100 -0.390 0.000 0.854 434 P CB 1.743 33.509 31.700 0.111 0.000 1.180 435 F N -1.412 118.560 119.950 0.036 0.000 2.565 435 F HA 0.291 4.823 4.527 0.008 0.000 0.313 435 F C 0.091 175.931 175.800 0.067 0.000 1.091 435 F CA -1.152 56.886 58.000 0.064 0.000 0.915 435 F CB 2.017 41.090 39.000 0.121 0.000 1.208 435 F HN -0.092 nan 8.300 nan 0.000 0.453 436 V N 2.178 122.227 119.914 0.224 0.000 2.470 436 V HA 0.365 4.490 4.120 0.008 0.000 0.276 436 V C -0.196 175.969 176.094 0.118 0.000 1.040 436 V CA 0.210 62.594 62.300 0.140 0.000 1.008 436 V CB 0.768 32.649 31.823 0.096 0.000 0.990 436 V HN 0.825 nan 8.190 nan 0.000 0.477 437 T N 6.591 121.204 114.554 0.097 0.000 2.991 437 T HA 0.583 4.938 4.350 0.008 0.000 0.303 437 T C -0.543 174.186 174.700 0.049 0.000 1.015 437 T CA -0.474 61.660 62.100 0.057 0.000 1.007 437 T CB 1.236 70.140 68.868 0.059 0.000 1.034 437 T HN 0.322 nan 8.240 nan 0.000 0.446 438 L N 1.972 123.212 121.223 0.028 0.000 2.352 438 L HA 0.504 4.849 4.340 0.008 0.000 0.269 438 L C 0.166 177.049 176.870 0.022 0.000 1.034 438 L CA -0.935 53.921 54.840 0.027 0.000 0.806 438 L CB 0.711 42.782 42.059 0.019 0.000 1.244 438 L HN 0.703 nan 8.230 nan 0.000 0.447 439 D N 1.626 122.041 120.400 0.024 0.000 2.701 439 D HA -0.222 4.423 4.640 0.008 0.000 0.235 439 D C 1.121 177.438 176.300 0.027 0.000 1.155 439 D CA 0.794 54.806 54.000 0.021 0.000 0.649 439 D CB -0.418 40.389 40.800 0.012 0.000 1.050 439 D HN 0.609 nan 8.370 nan 0.000 0.425 440 M N -0.430 119.193 119.600 0.037 0.000 2.229 440 M HA -0.141 4.344 4.480 0.008 0.000 0.264 440 M C 1.975 178.305 176.300 0.051 0.000 1.063 440 M CA 1.119 56.447 55.300 0.046 0.000 1.114 440 M CB -0.025 32.609 32.600 0.057 0.000 1.387 440 M HN -0.053 nan 8.290 nan 0.000 0.420 441 E N 0.757 120.984 120.200 0.046 0.000 2.209 441 E HA -0.182 4.173 4.350 0.008 0.000 0.196 441 E C 1.229 177.854 176.600 0.042 0.000 0.993 441 E CA 1.079 57.506 56.400 0.045 0.000 0.819 441 E CB -0.469 29.252 29.700 0.035 0.000 0.745 441 E HN 0.557 nan 8.360 nan 0.000 0.477 442 D N -0.276 120.144 120.400 0.034 0.000 2.371 442 D HA -0.054 4.591 4.640 0.008 0.000 0.221 442 D C 1.452 177.778 176.300 0.043 0.000 0.986 442 D CA 0.282 54.299 54.000 0.029 0.000 0.899 442 D CB -0.078 40.731 40.800 0.014 0.000 0.902 442 D HN 0.195 nan 8.370 nan 0.000 0.530 443 c N 0.809 119.443 118.600 0.057 0.000 2.495 443 c HA 0.175 4.750 4.570 0.008 0.000 0.275 443 c C 1.675 175.834 174.090 0.115 0.000 1.392 443 c CA -0.374 56.000 56.329 0.075 0.000 1.766 443 c CB -0.831 41.730 42.510 0.085 0.000 1.933 443 c HN 0.207 nan 8.230 nan 0.000 0.519 444 G N -0.858 108.010 108.800 0.114 0.000 2.432 444 G HA2 0.375 4.340 3.960 0.008 0.000 0.257 444 G HA3 0.375 4.340 3.960 0.008 0.000 0.257 444 G C -0.940 174.072 174.900 0.188 0.000 1.238 444 G CA 0.064 45.255 45.100 0.150 0.000 0.838 444 G HN 0.398 nan 8.290 nan 0.000 0.547 445 Y N 1.928 122.293 120.300 0.109 0.000 2.320 445 Y HA 0.421 4.976 4.550 0.008 0.000 0.324 445 Y C -0.071 175.890 175.900 0.102 0.000 1.190 445 Y CA -1.021 57.152 58.100 0.122 0.000 1.215 445 Y CB 1.260 39.834 38.460 0.191 0.000 1.221 445 Y HN 0.416 nan 8.280 nan 0.000 0.486 446 N N 6.728 124.998 118.700 -0.718 0.000 2.410 446 N HA 0.327 5.072 4.740 0.008 0.000 0.287 446 N C -0.553 174.476 175.510 -0.802 0.000 1.044 446 N CA -0.407 52.326 53.050 -0.528 0.000 0.881 446 N CB 1.899 40.222 38.487 -0.274 0.000 1.405 446 N HN 0.657 nan 8.380 nan 0.000 0.490 447 I N 0.000 120.311 120.570 -0.432 0.000 2.984 447 I HA 0.000 4.175 4.170 0.008 0.000 0.288 447 I CA 0.000 61.193 61.300 -0.178 0.000 1.566 447 I CB 0.000 38.016 38.000 0.027 0.000 1.214 447 I HN 0.000 nan 8.210 nan 0.000 0.494