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 3l5b_1_B DATA FIRST_RESID 58 DATA SEQUENCE GSFVEMVDNL RGKSGQGYYV EMTVGSPPQT LNILVDTGSS NFAVGAAPHP DATA SEQUENCE FLHRYYQRQL SSTYRDLRKG VYVPYXXXKW 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 LDMEDcGYN 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 3.960 3.960 -0.000 0.000 0.244 58 G C 0.000 175.027 174.900 0.212 0.000 0.946 58 G CA 0.000 45.170 45.100 0.116 0.000 0.502 59 S N -0.236 115.479 115.700 0.024 0.000 2.614 59 S HA 0.727 5.197 4.470 -0.000 0.000 0.275 59 S C -1.350 173.177 174.600 -0.122 0.000 1.161 59 S CA -0.745 57.502 58.200 0.079 0.000 0.969 59 S CB 1.284 64.485 63.200 0.002 0.000 1.059 59 S HN 0.193 nan 8.310 nan 0.000 0.482 60 F N 2.447 122.446 119.950 0.082 0.000 2.471 60 F HA 0.371 4.898 4.527 -0.000 0.000 0.318 60 F C 1.202 177.043 175.800 0.067 0.000 1.308 60 F CA -1.173 56.876 58.000 0.080 0.000 1.162 60 F CB 0.658 39.722 39.000 0.106 0.000 1.383 60 F HN 0.480 nan 8.300 nan 0.000 0.552 61 V N 0.730 120.731 119.914 0.146 0.000 2.453 61 V HA -0.281 3.839 4.120 -0.000 0.000 0.252 61 V C 2.434 178.599 176.094 0.118 0.000 1.068 61 V CA 2.226 64.589 62.300 0.106 0.000 1.070 61 V CB -0.349 31.506 31.823 0.054 0.000 0.664 61 V HN 0.609 nan 8.190 nan 0.000 0.461 62 E N 0.023 120.307 120.200 0.140 0.000 2.347 62 E HA -0.164 4.186 4.350 -0.000 0.000 0.196 62 E C 1.788 178.498 176.600 0.183 0.000 1.008 62 E CA 1.195 57.686 56.400 0.152 0.000 0.852 62 E CB -0.302 29.480 29.700 0.136 0.000 0.783 62 E HN 0.611 nan 8.360 nan 0.000 0.505 63 M N 0.626 120.340 119.600 0.191 0.000 2.367 63 M HA 0.152 4.632 4.480 -0.000 0.000 0.256 63 M C 0.302 176.671 176.300 0.115 0.000 1.091 63 M CA -0.127 55.272 55.300 0.166 0.000 1.049 63 M CB 1.162 33.864 32.600 0.170 0.000 1.406 63 M HN -0.214 nan 8.290 nan 0.000 0.498 64 V N 2.960 122.939 119.914 0.109 0.000 2.673 64 V HA -0.081 4.039 4.120 -0.000 0.000 0.303 64 V C 0.169 176.274 176.094 0.018 0.000 1.046 64 V CA 0.630 62.967 62.300 0.061 0.000 1.126 64 V CB 0.156 32.012 31.823 0.056 0.000 0.934 64 V HN 0.551 nan 8.190 nan 0.000 0.487 65 D N 2.770 123.168 120.400 -0.004 0.000 2.981 65 D HA -0.167 4.473 4.640 -0.000 0.000 0.223 65 D C 0.841 177.103 176.300 -0.064 0.000 1.151 65 D CA 1.214 55.194 54.000 -0.033 0.000 0.827 65 D CB -1.207 39.571 40.800 -0.036 0.000 1.101 65 D HN 0.926 nan 8.370 nan 0.000 0.426 66 N N 0.104 118.780 118.700 -0.040 0.000 2.398 66 N HA -0.002 4.737 4.740 -0.000 0.000 0.188 66 N C 0.398 175.878 175.510 -0.050 0.000 1.122 66 N CA 0.181 53.199 53.050 -0.053 0.000 0.866 66 N CB 0.169 38.683 38.487 0.046 0.000 0.970 66 N HN 0.351 nan 8.380 nan 0.000 0.462 67 L N 0.064 121.251 121.223 -0.061 0.000 2.334 67 L HA 0.561 4.901 4.340 -0.000 0.000 0.272 67 L C 0.320 177.099 176.870 -0.153 0.000 1.020 67 L CA -0.888 53.896 54.840 -0.093 0.000 0.812 67 L CB 1.593 43.632 42.059 -0.032 0.000 1.264 67 L HN -0.066 nan 8.230 nan 0.000 0.439 68 R N 0.361 120.629 120.500 -0.386 0.000 2.836 68 R HA 0.837 5.177 4.340 -0.000 0.000 0.269 68 R C -0.505 175.430 176.300 -0.608 0.000 1.010 68 R CA -0.573 55.245 56.100 -0.470 0.000 0.930 68 R CB 2.314 32.311 30.300 -0.504 0.000 1.218 68 R HN 0.860 nan 8.270 nan 0.000 0.473 69 G N 0.927 109.511 108.800 -0.361 0.000 2.318 69 G HA2 0.006 3.966 3.960 -0.000 0.000 0.367 69 G HA3 0.006 3.966 3.960 -0.000 0.000 0.367 69 G C -1.764 172.746 174.900 -0.651 0.000 1.260 69 G CA -0.501 44.366 45.100 -0.389 0.000 1.055 69 G HN 0.706 nan 8.290 nan 0.000 0.484 70 K N -2.298 117.595 120.400 -0.845 0.000 2.579 70 K HA 0.690 5.010 4.320 -0.000 0.000 0.284 70 K C 1.263 177.568 176.600 -0.491 0.000 0.990 70 K CA 0.114 56.007 56.287 -0.658 0.000 0.880 70 K CB 1.183 33.541 32.500 -0.237 0.000 1.488 70 K HN 1.338 nan 8.250 nan 0.000 0.425 71 S N 0.000 115.645 115.700 -0.093 0.000 2.387 71 S HA -0.168 4.302 4.470 -0.000 0.000 0.230 71 S C 1.859 176.481 174.600 0.036 0.000 1.035 71 S CA 1.487 59.739 58.200 0.086 0.000 1.014 71 S CB -0.931 62.356 63.200 0.145 0.000 0.836 71 S HN 0.813 nan 8.310 nan 0.000 0.466 72 G N 0.527 109.329 108.800 0.003 0.000 2.421 72 G HA2 0.001 3.961 3.960 -0.000 0.000 0.217 72 G HA3 0.001 3.961 3.960 -0.000 0.000 0.217 72 G C 1.463 176.381 174.900 0.030 0.000 1.143 72 G CA 0.448 45.559 45.100 0.018 0.000 0.784 72 G HN 0.635 nan 8.290 nan 0.000 0.541 73 Q N -0.630 119.181 119.800 0.019 0.000 2.246 73 Q HA 0.374 4.713 4.340 -0.000 0.000 0.222 73 Q C 0.811 176.962 176.000 0.252 0.000 0.851 73 Q CA 0.196 56.061 55.803 0.103 0.000 0.945 73 Q CB 1.482 30.248 28.738 0.046 0.000 1.122 73 Q HN 0.451 nan 8.270 nan 0.000 0.508 74 G N 0.782 109.625 108.800 0.072 0.000 2.690 74 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.686 74 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.686 74 G C -1.344 173.495 174.900 -0.102 0.000 1.277 74 G CA -0.962 44.163 45.100 0.043 0.000 0.799 74 G HN 0.137 nan 8.290 nan 0.000 0.613 75 Y N 0.249 120.558 120.300 0.016 0.000 2.342 75 Y HA 0.670 5.220 4.550 -0.000 0.000 0.334 75 Y C 0.716 176.587 175.900 -0.048 0.000 1.067 75 Y CA -0.131 57.940 58.100 -0.050 0.000 1.128 75 Y CB 1.668 40.078 38.460 -0.083 0.000 1.200 75 Y HN 0.805 nan 8.280 nan 0.000 0.464 76 Y N 0.261 120.605 120.300 0.073 0.000 2.576 76 Y HA 0.826 5.376 4.550 -0.000 0.000 0.346 76 Y C -1.727 174.192 175.900 0.032 0.000 1.018 76 Y CA -1.744 56.356 58.100 0.000 0.000 1.050 76 Y CB 0.998 39.478 38.460 0.032 0.000 1.280 76 Y HN 0.425 nan 8.280 nan 0.000 0.474 77 V N 1.840 121.866 119.914 0.187 0.000 2.769 77 V HA 0.411 4.530 4.120 -0.000 0.000 0.312 77 V C -0.738 175.462 176.094 0.175 0.000 1.061 77 V CA -0.840 61.531 62.300 0.117 0.000 0.931 77 V CB 1.796 33.629 31.823 0.017 0.000 1.010 77 V HN 0.993 nan 8.190 nan 0.000 0.433 78 E N 5.234 125.541 120.200 0.179 0.000 2.338 78 E HA 0.478 4.828 4.350 -0.000 0.000 0.272 78 E C -0.828 175.814 176.600 0.071 0.000 1.029 78 E CA -0.206 56.289 56.400 0.158 0.000 0.872 78 E CB 0.863 30.685 29.700 0.203 0.000 1.015 78 E HN 0.684 nan 8.360 nan 0.000 0.417 79 M N 2.005 121.628 119.600 0.037 0.000 2.631 79 M HA 0.334 4.814 4.480 -0.000 0.000 0.288 79 M C -0.780 175.523 176.300 0.006 0.000 1.260 79 M CA -0.956 54.333 55.300 -0.017 0.000 0.842 79 M CB 2.515 35.067 32.600 -0.081 0.000 1.743 79 M HN 0.560 nan 8.290 nan 0.000 0.461 80 T N -0.357 114.196 114.554 -0.002 0.000 2.876 80 T HA 0.823 5.173 4.350 -0.000 0.000 0.289 80 T C -0.705 174.005 174.700 0.017 0.000 1.014 80 T CA -0.802 61.303 62.100 0.010 0.000 0.986 80 T CB 1.584 70.459 68.868 0.011 0.000 1.021 80 T HN 0.691 nan 8.240 nan 0.000 0.458 81 V N -1.011 118.902 119.914 -0.002 0.000 2.789 81 V HA 0.997 5.117 4.120 -0.000 0.000 0.311 81 V C 0.445 176.565 176.094 0.043 0.000 1.073 81 V CA 0.100 62.381 62.300 -0.032 0.000 0.921 81 V CB 0.662 32.313 31.823 -0.286 0.000 1.009 81 V HN 2.028 nan 8.190 nan 0.000 0.426 82 G N 2.918 111.782 108.800 0.107 0.000 2.756 82 G HA2 0.129 4.089 3.960 -0.000 0.000 0.678 82 G HA3 0.129 4.089 3.960 -0.000 0.000 0.678 82 G C -0.398 174.573 174.900 0.119 0.000 1.349 82 G CA -0.281 44.927 45.100 0.180 0.000 0.847 82 G HN 1.809 nan 8.290 nan 0.000 0.548 83 S N 2.450 118.220 115.700 0.116 0.000 2.707 83 S HA 0.692 5.162 4.470 -0.000 0.000 0.303 83 S C -2.060 172.580 174.600 0.067 0.000 1.132 83 S CA -0.445 57.803 58.200 0.079 0.000 1.046 83 S CB 2.773 66.017 63.200 0.073 0.000 1.004 83 S HN 0.831 nan 8.310 nan 0.000 0.483 84 P HA 0.269 nan 4.420 nan 0.000 0.272 84 P C -2.899 174.430 177.300 0.048 0.000 1.230 84 P CA -1.567 61.558 63.100 0.041 0.000 0.788 84 P CB -0.578 31.138 31.700 0.027 0.000 0.949 85 P HA 0.030 nan 4.420 nan 0.000 0.260 85 P C -0.475 176.845 177.300 0.033 0.000 1.172 85 P CA 0.938 64.060 63.100 0.037 0.000 0.760 85 P CB 0.031 31.746 31.700 0.025 0.000 0.773 86 Q N 1.886 121.710 119.800 0.041 0.000 2.347 86 Q HA 0.289 4.629 4.340 -0.000 0.000 0.262 86 Q C -0.279 175.729 176.000 0.013 0.000 0.980 86 Q CA -0.462 55.360 55.803 0.030 0.000 0.867 86 Q CB 1.114 29.895 28.738 0.070 0.000 1.242 86 Q HN 0.339 nan 8.270 nan 0.000 0.453 87 T N 3.858 118.415 114.554 0.005 0.000 2.832 87 T HA 0.487 4.837 4.350 -0.000 0.000 0.296 87 T C -0.206 174.490 174.700 -0.006 0.000 0.968 87 T CA -0.120 61.985 62.100 0.009 0.000 1.107 87 T CB 0.271 69.153 68.868 0.022 0.000 0.916 87 T HN 0.338 nan 8.240 nan 0.000 0.517 88 L N 3.240 124.466 121.223 0.005 0.000 2.434 88 L HA 0.449 4.789 4.340 -0.000 0.000 0.260 88 L C -0.216 176.672 176.870 0.030 0.000 0.983 88 L CA -1.041 53.795 54.840 -0.006 0.000 0.820 88 L CB 2.271 44.324 42.059 -0.010 0.000 1.361 88 L HN 0.563 nan 8.230 nan 0.000 0.410 89 N N 2.737 121.440 118.700 0.005 0.000 2.434 89 N HA 0.510 5.250 4.740 -0.000 0.000 0.272 89 N C -1.139 174.415 175.510 0.074 0.000 1.040 89 N CA -0.516 52.552 53.050 0.029 0.000 0.956 89 N CB 1.265 39.604 38.487 -0.246 0.000 1.108 89 N HN 0.248 nan 8.380 nan 0.000 0.481 90 I N 3.033 123.677 120.570 0.122 0.000 2.418 90 I HA 0.185 4.355 4.170 -0.000 0.000 0.287 90 I C -0.192 175.900 176.117 -0.042 0.000 1.008 90 I CA -0.881 60.452 61.300 0.055 0.000 1.104 90 I CB 1.317 39.347 38.000 0.050 0.000 1.264 90 I HN 0.430 nan 8.210 nan 0.000 0.438 91 L N 7.966 128.995 121.223 -0.325 0.000 2.559 91 L HA 0.060 4.400 4.340 -0.000 0.000 0.274 91 L C -0.092 176.598 176.870 -0.300 0.000 1.205 91 L CA 0.559 55.070 54.840 -0.549 0.000 0.907 91 L CB 0.472 41.783 42.059 -1.245 0.000 1.153 91 L HN 0.330 nan 8.230 nan 0.000 0.490 92 V N 5.441 125.242 119.914 -0.188 0.000 2.405 92 V HA 0.205 4.325 4.120 -0.000 0.000 0.264 92 V C -0.155 175.836 176.094 -0.172 0.000 1.048 92 V CA -0.246 61.945 62.300 -0.180 0.000 0.966 92 V CB 0.786 32.527 31.823 -0.137 0.000 1.015 92 V HN 0.793 nan 8.190 nan 0.000 0.477 93 D N 3.369 123.661 120.400 -0.179 0.000 2.440 93 D HA 0.224 4.863 4.640 -0.000 0.000 0.252 93 D C 1.069 177.322 176.300 -0.079 0.000 1.180 93 D CA -0.229 53.703 54.000 -0.112 0.000 0.894 93 D CB 1.765 42.508 40.800 -0.096 0.000 1.111 93 D HN 0.574 nan 8.370 nan 0.000 0.544 94 T N -0.128 114.391 114.554 -0.058 0.000 3.148 94 T HA 0.152 4.502 4.350 -0.000 0.000 0.253 94 T C 1.451 176.273 174.700 0.203 0.000 1.134 94 T CA 0.283 62.404 62.100 0.035 0.000 1.051 94 T CB 0.186 68.981 68.868 -0.123 0.000 0.959 94 T HN 0.297 nan 8.240 nan 0.000 0.525 95 G N 0.846 109.728 108.800 0.137 0.000 3.337 95 G HA2 0.455 4.415 3.960 -0.000 0.000 0.246 95 G HA3 0.455 4.415 3.960 -0.000 0.000 0.246 95 G C 0.232 175.235 174.900 0.172 0.000 1.131 95 G CA 0.069 45.288 45.100 0.198 0.000 0.773 95 G HN 0.755 nan 8.290 nan 0.000 0.544 96 S N -2.060 113.693 115.700 0.088 0.000 2.671 96 S HA 0.640 5.109 4.470 -0.000 0.000 0.277 96 S C -0.044 174.571 174.600 0.026 0.000 1.165 96 S CA -0.345 57.893 58.200 0.062 0.000 0.822 96 S CB 1.794 65.068 63.200 0.123 0.000 1.150 96 S HN -0.083 nan 8.310 nan 0.000 0.479 97 S N 0.180 115.907 115.700 0.045 0.000 2.780 97 S HA 0.374 4.844 4.470 -0.000 0.000 0.248 97 S C -0.533 174.139 174.600 0.120 0.000 1.036 97 S CA -0.416 57.815 58.200 0.051 0.000 1.061 97 S CB -0.317 62.894 63.200 0.019 0.000 1.037 97 S HN 0.686 nan 8.310 nan 0.000 0.584 98 N N 1.246 120.047 118.700 0.168 0.000 2.443 98 N HA 0.428 5.167 4.740 -0.000 0.000 0.295 98 N C -1.245 174.391 175.510 0.211 0.000 1.076 98 N CA -0.424 52.760 53.050 0.222 0.000 0.919 98 N CB 0.969 39.660 38.487 0.341 0.000 1.176 98 N HN 0.268 nan 8.380 nan 0.000 0.487 99 F N 1.891 121.857 119.950 0.026 0.000 2.371 99 F HA 0.625 5.152 4.527 -0.000 0.000 0.363 99 F C -0.481 175.254 175.800 -0.108 0.000 1.122 99 F CA -0.754 57.212 58.000 -0.058 0.000 1.129 99 F CB 0.280 39.265 39.000 -0.024 0.000 1.173 99 F HN 0.449 nan 8.300 nan 0.000 0.489 100 A N 6.507 129.129 122.820 -0.330 0.000 2.374 100 A HA 0.695 5.015 4.320 -0.000 0.000 0.305 100 A C -1.389 175.915 177.584 -0.466 0.000 1.053 100 A CA -0.557 51.127 52.037 -0.588 0.000 0.726 100 A CB 1.512 19.808 19.000 -1.174 0.000 1.229 100 A HN 0.865 nan 8.150 nan 0.000 0.431 101 V N 0.186 119.872 119.914 -0.380 0.000 2.789 101 V HA 0.924 5.044 4.120 -0.000 0.000 0.311 101 V C 0.426 176.558 176.094 0.063 0.000 1.073 101 V CA -0.233 61.985 62.300 -0.138 0.000 0.921 101 V CB 1.241 32.904 31.823 -0.268 0.000 1.009 101 V HN 1.601 nan 8.190 nan 0.000 0.426 102 G N 2.034 110.969 108.800 0.226 0.000 2.265 102 G HA2 0.494 4.454 3.960 -0.000 0.000 0.240 102 G HA3 0.494 4.454 3.960 -0.000 0.000 0.240 102 G C 0.543 175.531 174.900 0.147 0.000 1.270 102 G CA 0.195 45.412 45.100 0.195 0.000 0.901 102 G HN 2.000 nan 8.290 nan 0.000 0.507 103 A N 1.290 124.157 122.820 0.078 0.000 2.624 103 A HA 0.784 5.104 4.320 -0.000 0.000 0.287 103 A C 0.649 178.131 177.584 -0.170 0.000 1.087 103 A CA 0.791 52.880 52.037 0.087 0.000 0.964 103 A CB 0.141 19.179 19.000 0.063 0.000 1.231 103 A HN 1.966 nan 8.150 nan 0.000 0.551 104 A N -0.211 122.277 122.820 -0.554 0.000 2.604 104 A HA 0.721 5.040 4.320 -0.000 0.000 0.295 104 A C -3.263 173.704 177.584 -1.028 0.000 1.067 104 A CA -1.319 50.203 52.037 -0.859 0.000 0.683 104 A CB 0.359 19.163 19.000 -0.327 0.000 1.281 104 A HN -0.002 nan 8.150 nan 0.000 0.407 105 P HA 0.124 nan 4.420 nan 0.000 0.263 105 P C -0.866 176.326 177.300 -0.181 0.000 1.168 105 P CA 1.028 63.892 63.100 -0.393 0.000 0.759 105 P CB 0.081 31.676 31.700 -0.175 0.000 0.782 106 H N 4.889 123.839 119.070 -0.201 0.000 3.026 106 H HA 0.160 4.716 4.556 -0.000 0.000 0.352 106 H C -2.115 173.125 175.328 -0.147 0.000 1.090 106 H CA -1.884 54.053 56.048 -0.184 0.000 1.268 106 H CB 2.201 31.832 29.762 -0.218 0.000 1.816 106 H HN 0.244 nan 8.280 nan 0.000 0.518 107 P HA -0.103 nan 4.420 nan 0.000 0.222 107 P C 0.783 178.259 177.300 0.293 0.000 1.142 107 P CA 1.124 64.172 63.100 -0.087 0.000 0.788 107 P CB -0.059 31.477 31.700 -0.273 0.000 0.767 108 F N -0.924 119.252 119.950 0.376 0.000 2.727 108 F HA 0.261 4.788 4.527 -0.000 0.000 0.302 108 F C 1.142 176.898 175.800 -0.073 0.000 1.097 108 F CA -0.661 57.410 58.000 0.119 0.000 1.330 108 F CB 0.361 39.412 39.000 0.086 0.000 1.084 108 F HN -0.246 nan 8.300 nan 0.000 0.578 109 L N 1.118 122.399 121.223 0.097 0.000 2.341 109 L HA 0.273 4.612 4.340 -0.000 0.000 0.278 109 L C 0.930 177.828 176.870 0.047 0.000 1.005 109 L CA -0.680 54.107 54.840 -0.089 0.000 0.818 109 L CB 1.306 43.198 42.059 -0.279 0.000 1.259 109 L HN 0.153 nan 8.230 nan 0.000 0.418 110 H N 2.456 121.512 119.070 -0.022 0.000 2.652 110 H HA 0.292 4.848 4.556 -0.000 0.000 0.274 110 H C -0.187 175.133 175.328 -0.014 0.000 1.021 110 H CA -0.509 55.538 56.048 -0.002 0.000 1.187 110 H CB 0.610 30.362 29.762 -0.018 0.000 1.505 110 H HN 0.674 nan 8.280 nan 0.000 0.530 111 R N -0.210 120.129 120.500 -0.270 0.000 2.664 111 R HA 0.429 4.769 4.340 -0.000 0.000 0.266 111 R C -2.071 174.161 176.300 -0.114 0.000 1.046 111 R CA -0.974 54.976 56.100 -0.251 0.000 0.885 111 R CB 1.370 31.489 30.300 -0.300 0.000 1.254 111 R HN 0.100 nan 8.270 nan 0.000 0.465 112 Y N -1.516 118.716 120.300 -0.114 0.000 2.689 112 Y HA 0.473 5.022 4.550 -0.000 0.000 0.333 112 Y C -1.711 174.202 175.900 0.023 0.000 1.208 112 Y CA -1.717 56.340 58.100 -0.072 0.000 1.055 112 Y CB 0.609 39.016 38.460 -0.089 0.000 1.304 112 Y HN 0.596 nan 8.280 nan 0.000 0.455 113 Y N 2.994 123.355 120.300 0.102 0.000 2.496 113 Y HA 0.309 4.858 4.550 -0.000 0.000 0.334 113 Y C -0.483 175.453 175.900 0.060 0.000 1.080 113 Y CA -0.563 57.546 58.100 0.015 0.000 1.355 113 Y CB 0.711 39.157 38.460 -0.022 0.000 1.193 113 Y HN 0.679 nan 8.280 nan 0.000 0.523 114 Q N 7.359 127.085 119.800 -0.122 0.000 2.466 114 Q HA 0.269 4.609 4.340 -0.000 0.000 0.242 114 Q C 0.898 176.607 176.000 -0.486 0.000 1.046 114 Q CA -0.440 55.214 55.803 -0.248 0.000 0.841 114 Q CB 0.979 29.618 28.738 -0.166 0.000 1.193 114 Q HN 0.802 nan 8.270 nan 0.000 0.508 115 R N 1.126 121.138 120.500 -0.814 0.000 2.127 115 R HA -0.191 4.149 4.340 -0.000 0.000 0.238 115 R C 2.047 178.034 176.300 -0.521 0.000 1.134 115 R CA 1.358 56.873 56.100 -0.975 0.000 0.975 115 R CB 0.074 29.503 30.300 -1.451 0.000 0.865 115 R HN 0.580 nan 8.270 nan 0.000 0.447 116 Q N 1.057 120.657 119.800 -0.334 0.000 2.437 116 Q HA -0.111 4.229 4.340 -0.000 0.000 0.210 116 Q C 1.404 177.351 176.000 -0.088 0.000 0.972 116 Q CA 1.358 57.066 55.803 -0.159 0.000 0.903 116 Q CB -0.029 28.645 28.738 -0.108 0.000 0.967 116 Q HN 0.438 nan 8.270 nan 0.000 0.486 117 L N 0.660 121.822 121.223 -0.101 0.000 2.607 117 L HA 0.269 4.609 4.340 -0.000 0.000 0.228 117 L C 0.751 177.623 176.870 0.003 0.000 1.123 117 L CA -0.211 54.603 54.840 -0.042 0.000 0.890 117 L CB 0.467 42.496 42.059 -0.049 0.000 1.103 117 L HN -0.023 nan 8.230 nan 0.000 0.468 118 S N -0.421 115.291 115.700 0.019 0.000 2.438 118 S HA 0.189 4.659 4.470 -0.000 0.000 0.316 118 S C 1.210 175.887 174.600 0.128 0.000 1.084 118 S CA -0.460 57.802 58.200 0.102 0.000 1.107 118 S CB 1.256 64.573 63.200 0.196 0.000 0.981 118 S HN 0.310 nan 8.310 nan 0.000 0.466 119 S N 2.983 118.744 115.700 0.102 0.000 2.481 119 S HA -0.087 4.383 4.470 -0.000 0.000 0.231 119 S C 1.437 176.100 174.600 0.105 0.000 0.996 119 S CA 1.121 59.376 58.200 0.091 0.000 0.942 119 S CB -0.698 62.539 63.200 0.062 0.000 0.768 119 S HN 0.851 nan 8.310 nan 0.000 0.520 120 T N -2.359 112.273 114.554 0.130 0.000 3.086 120 T HA 0.222 4.571 4.350 -0.000 0.000 0.250 120 T C 0.218 175.013 174.700 0.158 0.000 1.074 120 T CA -0.636 61.535 62.100 0.119 0.000 0.988 120 T CB -0.727 68.203 68.868 0.103 0.000 0.988 120 T HN 0.401 nan 8.240 nan 0.000 0.530 121 Y N 3.378 123.731 120.300 0.088 0.000 2.620 121 Y HA 0.353 4.903 4.550 -0.000 0.000 0.330 121 Y C 0.105 176.047 175.900 0.070 0.000 1.186 121 Y CA -1.007 57.154 58.100 0.100 0.000 1.467 121 Y CB 0.315 38.814 38.460 0.066 0.000 1.262 121 Y HN 0.088 nan 8.280 nan 0.000 0.550 122 R N 4.909 124.996 120.500 -0.688 0.000 2.476 122 R HA 0.175 4.515 4.340 -0.000 0.000 0.305 122 R C -1.499 174.288 176.300 -0.854 0.000 0.965 122 R CA -1.033 54.692 56.100 -0.625 0.000 0.867 122 R CB 1.164 31.323 30.300 -0.235 0.000 1.176 122 R HN 0.629 nan 8.270 nan 0.000 0.447 123 D N 3.457 123.415 120.400 -0.736 0.000 2.317 123 D HA 0.072 4.711 4.640 -0.000 0.000 0.252 123 D C 0.684 176.915 176.300 -0.116 0.000 1.174 123 D CA -0.166 53.638 54.000 -0.328 0.000 0.866 123 D CB 1.097 41.853 40.800 -0.074 0.000 1.127 123 D HN 0.486 nan 8.370 nan 0.000 0.467 124 L N 3.591 124.797 121.223 -0.029 0.000 2.554 124 L HA 0.166 4.506 4.340 -0.000 0.000 0.226 124 L C 1.019 177.903 176.870 0.024 0.000 1.137 124 L CA -0.086 54.756 54.840 0.004 0.000 0.863 124 L CB -0.230 41.848 42.059 0.032 0.000 0.985 124 L HN 0.506 nan 8.230 nan 0.000 0.451 125 R N 0.525 121.048 120.500 0.037 0.000 3.416 125 R HA -0.203 4.137 4.340 -0.000 0.000 0.263 125 R C -0.001 176.323 176.300 0.041 0.000 1.053 125 R CA 0.684 56.808 56.100 0.040 0.000 0.705 125 R CB -1.675 28.640 30.300 0.024 0.000 1.124 125 R HN 0.287 nan 8.270 nan 0.000 0.444 126 K N -0.158 120.275 120.400 0.055 0.000 2.501 126 K HA 0.518 4.838 4.320 -0.000 0.000 0.252 126 K C -0.063 176.578 176.600 0.068 0.000 0.934 126 K CA -0.173 56.146 56.287 0.053 0.000 0.797 126 K CB 1.908 34.438 32.500 0.050 0.000 1.270 126 K HN 0.134 nan 8.250 nan 0.000 0.431 127 G N 0.953 109.787 108.800 0.056 0.000 2.502 127 G HA2 0.578 4.538 3.960 -0.000 0.000 0.305 127 G HA3 0.578 4.538 3.960 -0.000 0.000 0.305 127 G C -1.347 173.594 174.900 0.069 0.000 1.190 127 G CA -0.571 44.568 45.100 0.065 0.000 0.933 127 G HN 0.427 nan 8.290 nan 0.000 0.503 128 V N 0.213 120.173 119.914 0.077 0.000 2.711 128 V HA 0.591 4.711 4.120 -0.000 0.000 0.304 128 V C -2.133 173.937 176.094 -0.039 0.000 1.097 128 V CA -0.915 61.401 62.300 0.028 0.000 0.906 128 V CB 1.643 33.513 31.823 0.079 0.000 1.015 128 V HN 0.794 nan 8.190 nan 0.000 0.427 129 Y N 6.225 126.368 120.300 -0.261 0.000 2.326 129 Y HA 0.752 5.302 4.550 -0.000 0.000 0.331 129 Y C -0.925 174.691 175.900 -0.472 0.000 0.962 129 Y CA -1.056 56.843 58.100 -0.335 0.000 1.167 129 Y CB 2.041 40.389 38.460 -0.186 0.000 1.148 129 Y HN 0.418 nan 8.280 nan 0.000 0.463 130 V N 9.593 128.870 119.914 -1.061 0.000 2.289 130 V HA 0.363 4.482 4.120 -0.000 0.000 0.272 130 V C -2.438 173.100 176.094 -0.927 0.000 1.026 130 V CA -1.518 60.132 62.300 -1.083 0.000 0.807 130 V CB 1.084 32.032 31.823 -1.458 0.000 1.044 130 V HN 0.664 nan 8.190 nan 0.000 0.443 131 P HA 0.451 nan 4.420 nan 0.000 0.293 131 P C -0.604 176.530 177.300 -0.277 0.000 1.300 131 P CA 0.224 62.993 63.100 -0.551 0.000 0.792 131 P CB 1.055 32.387 31.700 -0.612 0.000 0.925 137 W N 0.724 121.869 121.300 -0.258 0.000 3.022 137 W HA 0.755 5.414 4.660 -0.000 0.000 0.335 137 W C -1.600 174.825 176.519 -0.157 0.000 1.133 137 W CA -0.491 56.622 57.345 -0.387 0.000 1.219 137 W CB 1.624 30.491 29.460 -0.988 0.000 1.409 137 W HN 0.918 nan 8.180 nan 0.000 0.507 138 E N 1.538 121.897 120.200 0.265 0.000 2.314 138 E HA 0.680 5.030 4.350 -0.000 0.000 0.272 138 E C -0.695 176.090 176.600 0.309 0.000 0.884 138 E CA -0.515 56.008 56.400 0.205 0.000 0.753 138 E CB 2.408 32.210 29.700 0.171 0.000 1.213 138 E HN 0.823 nan 8.360 nan 0.000 0.432 139 G N 2.186 111.161 108.800 0.292 0.000 2.682 139 G HA2 0.384 4.344 3.960 -0.000 0.000 0.303 139 G HA3 0.384 4.344 3.960 -0.000 0.000 0.303 139 G C -1.400 173.612 174.900 0.188 0.000 1.341 139 G CA -0.718 44.538 45.100 0.261 0.000 0.784 139 G HN 0.483 nan 8.290 nan 0.000 0.497 140 E N 0.022 120.321 120.200 0.165 0.000 2.176 140 E HA 0.456 4.806 4.350 -0.000 0.000 0.267 140 E C -0.570 176.133 176.600 0.172 0.000 0.893 140 E CA -0.513 55.973 56.400 0.143 0.000 0.761 140 E CB 2.552 32.320 29.700 0.114 0.000 1.133 140 E HN 0.258 nan 8.360 nan 0.000 0.409 141 L N 2.263 123.581 121.223 0.159 0.000 2.371 141 L HA 0.634 4.974 4.340 -0.000 0.000 0.272 141 L C 0.701 177.670 176.870 0.165 0.000 1.124 141 L CA -0.064 54.872 54.840 0.159 0.000 0.816 141 L CB 0.890 43.026 42.059 0.129 0.000 1.129 141 L HN 0.703 nan 8.230 nan 0.000 0.448 142 G N 0.633 109.540 108.800 0.178 0.000 2.554 142 G HA2 0.611 4.570 3.960 -0.000 0.000 0.306 142 G HA3 0.611 4.570 3.960 -0.000 0.000 0.306 142 G C -1.250 173.731 174.900 0.135 0.000 1.320 142 G CA -0.091 45.091 45.100 0.137 0.000 0.800 142 G HN 0.579 nan 8.290 nan 0.000 0.481 143 T N -2.151 112.450 114.554 0.079 0.000 2.901 143 T HA 0.780 5.129 4.350 -0.000 0.000 0.293 143 T C -1.461 173.332 174.700 0.156 0.000 1.084 143 T CA -0.594 61.575 62.100 0.115 0.000 1.008 143 T CB 2.948 71.853 68.868 0.062 0.000 1.170 143 T HN 0.751 nan 8.240 nan 0.000 0.509 144 D N -0.371 120.135 120.400 0.175 0.000 2.725 144 D HA 0.313 4.953 4.640 -0.000 0.000 0.292 144 D C -1.183 175.208 176.300 0.151 0.000 1.288 144 D CA -0.673 53.443 54.000 0.193 0.000 0.784 144 D CB 1.520 42.503 40.800 0.306 0.000 1.308 144 D HN 0.697 nan 8.370 nan 0.000 0.429 145 L N 0.995 122.297 121.223 0.131 0.000 2.331 145 L HA 0.529 4.869 4.340 -0.000 0.000 0.278 145 L C -0.150 176.787 176.870 0.113 0.000 1.106 145 L CA -0.627 54.276 54.840 0.106 0.000 0.824 145 L CB 1.211 43.318 42.059 0.080 0.000 1.142 145 L HN 0.090 nan 8.230 nan 0.000 0.443 146 V N 2.116 122.106 119.914 0.127 0.000 2.735 146 V HA 0.582 4.702 4.120 -0.000 0.000 0.310 146 V C -0.242 175.913 176.094 0.102 0.000 1.061 146 V CA -0.420 61.957 62.300 0.129 0.000 0.913 146 V CB 2.087 34.033 31.823 0.206 0.000 1.005 146 V HN 0.846 nan 8.190 nan 0.000 0.428 147 S N 3.617 119.346 115.700 0.047 0.000 2.627 147 S HA 0.741 5.211 4.470 -0.000 0.000 0.283 147 S C -0.858 173.737 174.600 -0.010 0.000 1.127 147 S CA -0.590 57.629 58.200 0.032 0.000 0.863 147 S CB 2.030 65.241 63.200 0.018 0.000 1.121 147 S HN 0.553 nan 8.310 nan 0.000 0.479 148 I N 2.431 122.998 120.570 -0.004 0.000 2.437 148 I HA 0.279 4.449 4.170 -0.000 0.000 0.279 148 I C -2.092 174.003 176.117 -0.036 0.000 1.028 148 I CA -2.180 59.107 61.300 -0.022 0.000 1.142 148 I CB 1.934 39.931 38.000 -0.004 0.000 1.266 148 I HN 0.379 nan 8.210 nan 0.000 0.461 149 P HA -0.195 nan 4.420 nan 0.000 0.216 149 P C 0.582 177.640 177.300 -0.403 0.000 1.154 149 P CA 1.582 64.532 63.100 -0.250 0.000 0.865 149 P CB 0.059 31.587 31.700 -0.286 0.000 0.789 150 H N -1.540 117.553 119.070 0.038 0.000 2.533 150 H HA 0.489 5.045 4.556 -0.000 0.000 0.281 150 H C 0.960 176.321 175.328 0.054 0.000 1.238 150 H CA 0.084 56.160 56.048 0.047 0.000 1.024 150 H CB -0.100 29.688 29.762 0.043 0.000 1.604 150 H HN 0.121 nan 8.280 nan 0.000 0.531 151 G N 0.615 109.466 108.800 0.085 0.000 3.166 151 G HA2 0.333 4.293 3.960 -0.000 0.000 0.267 151 G HA3 0.333 4.293 3.960 -0.000 0.000 0.267 151 G C -2.681 172.272 174.900 0.089 0.000 1.256 151 G CA -1.378 43.780 45.100 0.096 0.000 0.859 151 G HN -0.065 nan 8.290 nan 0.000 0.590 152 P HA 0.114 nan 4.420 nan 0.000 0.266 152 P C -0.471 176.861 177.300 0.053 0.000 1.195 152 P CA 0.068 63.218 63.100 0.083 0.000 0.768 152 P CB 0.505 32.243 31.700 0.063 0.000 0.838 153 N N 3.012 121.742 118.700 0.050 0.000 2.971 153 N HA 0.206 4.946 4.740 -0.000 0.000 0.294 153 N C -0.830 174.696 175.510 0.026 0.000 1.210 153 N CA -0.115 52.953 53.050 0.030 0.000 1.157 153 N CB -0.663 37.841 38.487 0.028 0.000 1.450 153 N HN 0.096 nan 8.380 nan 0.000 0.527 154 V N -1.527 118.400 119.914 0.021 0.000 3.159 154 V HA 0.721 4.841 4.120 -0.000 0.000 0.308 154 V C -0.314 175.789 176.094 0.013 0.000 1.190 154 V CA -0.825 61.483 62.300 0.013 0.000 1.037 154 V CB 1.860 33.681 31.823 -0.003 0.000 1.060 154 V HN 0.121 nan 8.190 nan 0.000 0.437 155 T N 1.765 116.324 114.554 0.009 0.000 2.841 155 T HA 0.742 5.092 4.350 -0.000 0.000 0.285 155 T C -0.730 173.972 174.700 0.004 0.000 0.991 155 T CA -0.386 61.726 62.100 0.020 0.000 0.966 155 T CB 1.534 70.417 68.868 0.024 0.000 0.962 155 T HN 0.817 nan 8.240 nan 0.000 0.438 156 V N 2.902 122.825 119.914 0.015 0.000 2.769 156 V HA 0.571 4.691 4.120 -0.000 0.000 0.312 156 V C 0.098 176.207 176.094 0.026 0.000 1.061 156 V CA -1.206 61.080 62.300 -0.024 0.000 0.931 156 V CB 2.152 33.893 31.823 -0.136 0.000 1.010 156 V HN 0.737 nan 8.190 nan 0.000 0.433 157 R N 2.356 122.859 120.500 0.005 0.000 2.202 157 R HA 0.710 5.050 4.340 -0.000 0.000 0.334 157 R C -0.448 175.882 176.300 0.049 0.000 1.036 157 R CA 0.035 56.161 56.100 0.042 0.000 0.878 157 R CB 0.769 31.085 30.300 0.028 0.000 1.067 157 R HN 0.936 nan 8.270 nan 0.000 0.457 158 A N 4.089 126.986 122.820 0.127 0.000 2.469 158 A HA 0.437 4.757 4.320 -0.000 0.000 0.299 158 A C -1.048 176.669 177.584 0.223 0.000 1.098 158 A CA -1.079 51.065 52.037 0.179 0.000 0.737 158 A CB 1.314 20.509 19.000 0.326 0.000 1.312 158 A HN 0.779 nan 8.150 nan 0.000 0.414 159 N N 0.457 119.289 118.700 0.221 0.000 2.492 159 N HA 0.372 5.112 4.740 -0.000 0.000 0.262 159 N C -0.912 174.756 175.510 0.264 0.000 1.202 159 N CA 0.660 53.834 53.050 0.208 0.000 0.926 159 N CB 0.666 39.258 38.487 0.174 0.000 1.078 159 N HN 0.512 nan 8.380 nan 0.000 0.454 160 I N 0.848 121.517 120.570 0.165 0.000 2.534 160 I HA 0.308 4.478 4.170 -0.000 0.000 0.288 160 I C -0.400 175.744 176.117 0.044 0.000 1.077 160 I CA -0.984 60.316 61.300 0.000 0.000 1.051 160 I CB 1.964 39.907 38.000 -0.095 0.000 1.234 160 I HN 0.371 nan 8.210 nan 0.000 0.425 161 A N 5.009 127.806 122.820 -0.039 0.000 2.252 161 A HA 0.773 5.093 4.320 -0.000 0.000 0.309 161 A C 0.179 177.756 177.584 -0.011 0.000 1.285 161 A CA -0.439 51.633 52.037 0.059 0.000 0.900 161 A CB 0.605 19.687 19.000 0.135 0.000 1.157 161 A HN 0.797 nan 8.150 nan 0.000 0.536 162 A N 4.081 126.968 122.820 0.111 0.000 2.343 162 A HA 0.534 4.854 4.320 -0.000 0.000 0.305 162 A C 0.110 177.752 177.584 0.096 0.000 1.308 162 A CA -0.325 51.784 52.037 0.120 0.000 0.949 162 A CB -0.463 18.612 19.000 0.125 0.000 1.148 162 A HN 0.772 nan 8.150 nan 0.000 0.545 163 I N 3.435 124.041 120.570 0.060 0.000 2.505 163 I HA 0.042 4.212 4.170 -0.000 0.000 0.287 163 I C 1.534 177.721 176.117 0.118 0.000 1.104 163 I CA 0.422 61.786 61.300 0.107 0.000 1.387 163 I CB 0.937 38.973 38.000 0.060 0.000 1.404 163 I HN 0.835 nan 8.210 nan 0.000 0.528 164 T N 1.112 115.736 114.554 0.117 0.000 2.971 164 T HA 0.287 4.637 4.350 -0.000 0.000 0.252 164 T C 0.453 175.201 174.700 0.080 0.000 1.022 164 T CA -0.137 62.002 62.100 0.064 0.000 0.980 164 T CB 0.286 69.178 68.868 0.039 0.000 1.044 164 T HN 0.568 nan 8.240 nan 0.000 0.501 165 E N 1.128 121.402 120.200 0.124 0.000 2.321 165 E HA 0.589 4.938 4.350 -0.000 0.000 0.278 165 E C -1.401 175.295 176.600 0.160 0.000 0.902 165 E CA -0.800 55.674 56.400 0.122 0.000 0.758 165 E CB 2.414 32.160 29.700 0.077 0.000 1.213 165 E HN 0.396 nan 8.360 nan 0.000 0.426 166 S N 1.353 117.161 115.700 0.180 0.000 2.570 166 S HA 0.647 5.117 4.470 -0.000 0.000 0.270 166 S C -1.584 173.127 174.600 0.185 0.000 1.149 166 S CA -0.998 57.306 58.200 0.173 0.000 0.837 166 S CB 2.289 65.578 63.200 0.149 0.000 1.124 166 S HN 0.455 nan 8.310 nan 0.000 0.465 167 D N 0.419 120.925 120.400 0.176 0.000 2.736 167 D HA 0.444 5.084 4.640 -0.000 0.000 0.243 167 D C -0.727 175.685 176.300 0.187 0.000 1.304 167 D CA -0.280 53.816 54.000 0.161 0.000 0.934 167 D CB 0.623 41.492 40.800 0.116 0.000 1.382 167 D HN 0.541 nan 8.370 nan 0.000 0.571 168 K N 2.462 122.983 120.400 0.202 0.000 3.160 168 K HA -0.229 4.091 4.320 -0.000 0.000 0.280 168 K C 0.173 176.906 176.600 0.221 0.000 1.154 168 K CA 0.634 57.038 56.287 0.196 0.000 0.822 168 K CB -2.197 30.392 32.500 0.149 0.000 1.239 168 K HN 0.547 nan 8.250 nan 0.000 0.489 169 F N -0.105 119.861 119.950 0.027 0.000 2.387 169 F HA 0.261 4.788 4.527 -0.000 0.000 0.278 169 F C 0.793 176.493 175.800 -0.166 0.000 1.010 169 F CA 0.058 58.002 58.000 -0.094 0.000 1.236 169 F CB 0.207 39.042 39.000 -0.274 0.000 1.137 169 F HN -0.036 nan 8.300 nan 0.000 0.604 170 F N 2.525 122.457 119.950 -0.029 0.000 2.495 170 F HA 0.242 4.769 4.527 -0.000 0.000 0.365 170 F C 0.078 175.801 175.800 -0.128 0.000 1.090 170 F CA -0.191 57.597 58.000 -0.353 0.000 1.235 170 F CB 0.189 38.906 39.000 -0.470 0.000 1.119 170 F HN -0.224 nan 8.300 nan 0.000 0.562 171 I N 3.531 123.931 120.570 -0.283 0.000 2.315 171 I HA 0.081 4.251 4.170 -0.000 0.000 0.291 171 I C 0.299 176.144 176.117 -0.453 0.000 1.006 171 I CA -0.492 60.644 61.300 -0.273 0.000 1.265 171 I CB 0.950 38.761 38.000 -0.315 0.000 1.387 171 I HN 0.624 nan 8.210 nan 0.000 0.475 172 N N 5.278 123.479 118.700 -0.832 0.000 2.414 172 N HA 0.002 4.741 4.740 -0.000 0.000 0.268 172 N C 1.027 176.226 175.510 -0.518 0.000 1.286 172 N CA 0.931 53.308 53.050 -1.122 0.000 0.896 172 N CB 0.364 37.926 38.487 -1.542 0.000 1.093 172 N HN 1.004 nan 8.380 nan 0.000 0.480 173 G N 1.884 110.464 108.800 -0.367 0.000 2.157 173 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.248 173 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.248 173 G C 0.857 175.633 174.900 -0.207 0.000 0.979 173 G CA 0.496 45.457 45.100 -0.232 0.000 0.650 173 G HN 0.763 nan 8.290 nan 0.000 0.529 174 S N -0.096 115.412 115.700 -0.319 0.000 2.428 174 S HA 0.034 4.503 4.470 -0.000 0.000 0.230 174 S C 1.383 175.846 174.600 -0.228 0.000 1.014 174 S CA 1.315 59.327 58.200 -0.313 0.000 0.957 174 S CB -0.176 62.575 63.200 -0.749 0.000 0.784 174 S HN 1.715 nan 8.310 nan 0.000 0.499 175 N N 0.303 118.827 118.700 -0.294 0.000 2.948 175 N HA -0.127 4.613 4.740 -0.000 0.000 0.239 175 N C -0.340 174.907 175.510 -0.439 0.000 0.954 175 N CA 1.416 54.315 53.050 -0.251 0.000 0.941 175 N CB -1.933 36.485 38.487 -0.114 0.000 1.101 175 N HN 0.884 nan 8.380 nan 0.000 0.579 176 W N -0.129 120.909 121.300 -0.438 0.000 2.551 176 W HA 0.668 5.328 4.660 0.000 0.000 0.330 176 W C 0.092 176.494 176.519 -0.195 0.000 1.063 176 W CA -0.629 56.474 57.345 -0.405 0.000 1.222 176 W CB 0.576 29.846 29.460 -0.317 0.000 1.349 176 W HN -0.002 nan 8.180 nan 0.000 0.536 177 E N 1.718 122.031 120.200 0.189 0.000 2.526 177 E HA 0.346 4.696 4.350 -0.000 0.000 0.208 177 E C 0.624 177.434 176.600 0.350 0.000 0.997 177 E CA 0.029 56.487 56.400 0.096 0.000 0.961 177 E CB 1.331 30.975 29.700 -0.094 0.000 1.030 177 E HN 0.641 nan 8.360 nan 0.000 0.483 178 G N 0.182 109.259 108.800 0.462 0.000 2.600 178 G HA2 0.568 4.528 3.960 -0.000 0.000 0.293 178 G HA3 0.568 4.528 3.960 -0.000 0.000 0.293 178 G C -1.831 173.123 174.900 0.091 0.000 1.408 178 G CA -0.708 44.569 45.100 0.295 0.000 0.782 178 G HN 0.066 nan 8.290 nan 0.000 0.482 179 I N -0.266 120.301 120.570 -0.004 0.000 2.582 179 I HA 0.660 4.830 4.170 -0.000 0.000 0.292 179 I C -1.553 174.576 176.117 0.020 0.000 1.066 179 I CA -1.233 59.989 61.300 -0.130 0.000 1.053 179 I CB 2.074 40.007 38.000 -0.111 0.000 1.241 179 I HN 0.444 nan 8.210 nan 0.000 0.421 180 L N 7.706 128.892 121.223 -0.061 0.000 2.301 180 L HA 0.604 4.944 4.340 -0.000 0.000 0.278 180 L C 0.030 176.849 176.870 -0.086 0.000 1.022 180 L CA -0.079 54.716 54.840 -0.074 0.000 0.854 180 L CB 0.927 42.820 42.059 -0.277 0.000 1.226 180 L HN 0.627 nan 8.230 nan 0.000 0.429 181 G N 5.309 114.113 108.800 0.007 0.000 2.372 181 G HA2 0.348 4.308 3.960 -0.000 0.000 0.286 181 G HA3 0.348 4.308 3.960 -0.000 0.000 0.286 181 G C 0.522 175.409 174.900 -0.021 0.000 1.153 181 G CA -0.374 44.731 45.100 0.009 0.000 0.985 181 G HN 0.743 nan 8.290 nan 0.000 0.429 182 L N 1.924 123.094 121.223 -0.088 0.000 2.592 182 L HA 0.230 4.570 4.340 -0.000 0.000 0.227 182 L C 1.932 178.779 176.870 -0.037 0.000 1.127 182 L CA -0.096 54.657 54.840 -0.144 0.000 0.884 182 L CB -0.130 41.650 42.059 -0.465 0.000 1.065 182 L HN 0.576 nan 8.230 nan 0.000 0.457 183 A N -0.915 121.863 122.820 -0.071 0.000 2.275 183 A HA 0.396 4.716 4.320 -0.000 0.000 0.282 183 A C -0.602 176.765 177.584 -0.363 0.000 1.275 183 A CA -0.234 51.594 52.037 -0.348 0.000 0.842 183 A CB 0.002 18.857 19.000 -0.241 0.000 1.280 183 A HN 0.084 nan 8.150 nan 0.000 0.508 184 Y N -1.533 118.656 120.300 -0.186 0.000 2.300 184 Y HA 0.388 4.938 4.550 -0.000 0.000 0.328 184 Y C 1.674 177.559 175.900 -0.025 0.000 1.270 184 Y CA 0.301 58.360 58.100 -0.068 0.000 1.352 184 Y CB 0.729 39.154 38.460 -0.057 0.000 1.286 184 Y HN 0.654 nan 8.280 nan 0.000 0.536 185 A N 0.676 123.611 122.820 0.191 0.000 2.024 185 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 185 A C 1.996 179.633 177.584 0.089 0.000 1.164 185 A CA 1.833 53.939 52.037 0.115 0.000 0.643 185 A CB -0.773 18.291 19.000 0.105 0.000 0.806 185 A HN 0.958 nan 8.150 nan 0.000 0.451 186 E N 0.214 120.478 120.200 0.106 0.000 2.171 186 E HA -0.187 4.163 4.350 -0.000 0.000 0.197 186 E C 1.491 178.133 176.600 0.071 0.000 0.997 186 E CA 1.524 57.974 56.400 0.085 0.000 0.810 186 E CB -0.239 29.523 29.700 0.104 0.000 0.738 186 E HN 0.848 nan 8.360 nan 0.000 0.467 187 I N -2.649 117.936 120.570 0.026 0.000 3.941 187 I HA 0.410 4.580 4.170 -0.000 0.000 0.335 187 I C 0.448 176.552 176.117 -0.021 0.000 1.402 187 I CA -0.620 60.650 61.300 -0.049 0.000 1.112 187 I CB 0.455 38.276 38.000 -0.299 0.000 1.043 187 I HN -0.104 nan 8.210 nan 0.000 0.395 188 A N 2.020 124.855 122.820 0.024 0.000 2.407 188 A HA 0.573 4.893 4.320 -0.000 0.000 0.248 188 A C 0.077 177.687 177.584 0.045 0.000 1.082 188 A CA -0.282 51.787 52.037 0.054 0.000 0.785 188 A CB 0.379 19.425 19.000 0.076 0.000 1.020 188 A HN 0.346 nan 8.150 nan 0.000 0.489 189 R N 2.438 122.972 120.500 0.055 0.000 2.532 189 R HA 0.369 4.709 4.340 -0.000 0.000 0.295 189 R C -2.124 174.205 176.300 0.049 0.000 0.968 189 R CA -2.392 53.715 56.100 0.012 0.000 0.916 189 R CB 1.037 31.289 30.300 -0.079 0.000 1.124 189 R HN 0.593 nan 8.270 nan 0.000 0.463 190 P HA -0.047 nan 4.420 nan 0.000 0.236 190 P C -0.758 176.550 177.300 0.014 0.000 1.177 190 P CA 0.751 63.854 63.100 0.006 0.000 0.773 190 P CB 0.565 32.273 31.700 0.015 0.000 0.878 191 D N -2.054 118.364 120.400 0.029 0.000 2.692 191 D HA 0.039 4.679 4.640 -0.000 0.000 0.290 191 D C -0.087 176.236 176.300 0.039 0.000 1.281 191 D CA -0.645 53.372 54.000 0.029 0.000 0.804 191 D CB -0.350 40.465 40.800 0.025 0.000 1.331 191 D HN -0.322 nan 8.370 nan 0.000 0.432 192 D N -0.666 119.757 120.400 0.037 0.000 2.403 192 D HA -0.118 4.522 4.640 -0.000 0.000 0.227 192 D C 1.186 177.513 176.300 0.045 0.000 0.995 192 D CA 0.967 54.993 54.000 0.044 0.000 0.928 192 D CB -0.434 40.390 40.800 0.040 0.000 0.887 192 D HN 0.307 nan 8.370 nan 0.000 0.529 193 S N -0.833 114.891 115.700 0.041 0.000 2.562 193 S HA 0.017 4.487 4.470 -0.000 0.000 0.221 193 S C 0.748 175.377 174.600 0.049 0.000 0.975 193 S CA -0.615 57.608 58.200 0.039 0.000 0.918 193 S CB -0.365 62.854 63.200 0.032 0.000 0.772 193 S HN 0.224 nan 8.310 nan 0.000 0.531 194 L N 3.306 124.566 121.223 0.060 0.000 2.302 194 L HA 0.398 4.738 4.340 -0.000 0.000 0.285 194 L C 0.124 177.044 176.870 0.084 0.000 1.090 194 L CA -0.413 54.472 54.840 0.076 0.000 0.866 194 L CB 0.235 42.349 42.059 0.092 0.000 1.244 194 L HN 0.266 nan 8.230 nan 0.000 0.435 195 E N 6.287 126.531 120.200 0.073 0.000 2.493 195 E HA 0.047 4.397 4.350 -0.000 0.000 0.255 195 E C -2.132 174.524 176.600 0.093 0.000 0.999 195 E CA -1.273 55.169 56.400 0.070 0.000 0.934 195 E CB 0.555 30.280 29.700 0.042 0.000 0.940 195 E HN 0.448 nan 8.360 nan 0.000 0.473 196 P HA -0.048 nan 4.420 nan 0.000 0.272 196 P C -0.084 177.288 177.300 0.119 0.000 1.223 196 P CA -0.111 63.066 63.100 0.128 0.000 0.784 196 P CB 0.374 32.138 31.700 0.106 0.000 0.923 197 F N 2.584 122.548 119.950 0.022 0.000 2.091 197 F HA -0.247 4.280 4.527 -0.000 0.000 0.299 197 F C 1.874 177.639 175.800 -0.059 0.000 1.103 197 F CA 1.612 59.576 58.000 -0.061 0.000 1.228 197 F CB -0.662 38.204 39.000 -0.222 0.000 0.984 197 F HN 0.260 nan 8.300 nan 0.000 0.477 198 F N 1.175 121.030 119.950 -0.157 0.000 2.234 198 F HA -0.119 4.408 4.527 -0.000 0.000 0.299 198 F C 1.912 177.581 175.800 -0.217 0.000 1.087 198 F CA 1.919 59.777 58.000 -0.236 0.000 1.340 198 F CB -0.564 38.392 39.000 -0.073 0.000 1.031 198 F HN -0.002 nan 8.300 nan 0.000 0.500 199 D N -0.882 119.522 120.400 0.006 0.000 2.144 199 D HA -0.164 4.476 4.640 -0.000 0.000 0.199 199 D C 2.347 178.552 176.300 -0.158 0.000 0.984 199 D CA 1.599 55.590 54.000 -0.014 0.000 0.834 199 D CB -0.184 40.648 40.800 0.053 0.000 0.955 199 D HN 0.152 nan 8.370 nan 0.000 0.465 200 S N 0.180 115.734 115.700 -0.244 0.000 2.368 200 S HA -0.097 4.373 4.470 -0.000 0.000 0.224 200 S C 1.746 176.107 174.600 -0.398 0.000 1.029 200 S CA 0.259 58.294 58.200 -0.274 0.000 0.988 200 S CB -0.242 62.805 63.200 -0.255 0.000 0.838 200 S HN 0.168 nan 8.310 nan 0.000 0.462 201 L N 2.093 122.917 121.223 -0.665 0.000 1.989 201 L HA -0.064 4.276 4.340 -0.000 0.000 0.211 201 L C 2.182 178.765 176.870 -0.478 0.000 1.071 201 L CA 1.761 56.188 54.840 -0.688 0.000 0.749 201 L CB -0.809 40.641 42.059 -1.015 0.000 0.890 201 L HN 0.146 nan 8.230 nan 0.000 0.431 202 V N -0.267 119.364 119.914 -0.472 0.000 2.427 202 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 202 V C 2.613 178.589 176.094 -0.197 0.000 1.051 202 V CA 1.982 64.110 62.300 -0.287 0.000 1.048 202 V CB -0.731 30.992 31.823 -0.167 0.000 0.666 202 V HN 0.531 nan 8.190 nan 0.000 0.456 203 K N -0.074 120.217 120.400 -0.181 0.000 2.103 203 K HA -0.150 4.169 4.320 -0.000 0.000 0.204 203 K C 2.045 178.549 176.600 -0.160 0.000 1.052 203 K CA 1.307 57.512 56.287 -0.137 0.000 0.945 203 K CB -0.003 32.438 32.500 -0.099 0.000 0.722 203 K HN 0.509 nan 8.250 nan 0.000 0.443 204 Q N 0.126 119.817 119.800 -0.183 0.000 2.425 204 Q HA 0.010 4.350 4.340 -0.000 0.000 0.204 204 Q C 0.314 176.204 176.000 -0.183 0.000 0.933 204 Q CA 0.720 56.425 55.803 -0.164 0.000 0.939 204 Q CB 0.944 29.597 28.738 -0.142 0.000 1.044 204 Q HN 0.383 nan 8.270 nan 0.000 0.513 205 T N -4.288 110.130 114.554 -0.226 0.000 2.669 205 T HA 0.279 4.629 4.350 -0.000 0.000 0.283 205 T C -0.121 174.386 174.700 -0.321 0.000 1.019 205 T CA -0.771 61.204 62.100 -0.209 0.000 1.039 205 T CB 0.782 69.581 68.868 -0.116 0.000 1.374 205 T HN 0.022 nan 8.240 nan 0.000 0.523 206 H N -0.987 118.062 119.070 -0.035 0.000 2.520 206 H HA 0.499 5.055 4.556 -0.000 0.000 0.284 206 H C 0.240 175.567 175.328 -0.001 0.000 1.037 206 H CA -0.236 55.804 56.048 -0.013 0.000 1.168 206 H CB -0.043 29.720 29.762 0.002 0.000 1.497 206 H HN 0.281 nan 8.280 nan 0.000 0.547 207 V N 3.065 122.998 119.914 0.032 0.000 2.540 207 V HA 0.012 4.132 4.120 -0.000 0.000 0.297 207 V C -1.756 174.364 176.094 0.043 0.000 1.024 207 V CA -1.325 60.994 62.300 0.031 0.000 1.105 207 V CB 0.540 32.326 31.823 -0.061 0.000 0.938 207 V HN 0.191 nan 8.190 nan 0.000 0.482 208 P HA -0.016 nan 4.420 nan 0.000 0.265 208 P C 0.016 177.427 177.300 0.186 0.000 1.187 208 P CA 0.078 63.259 63.100 0.134 0.000 0.766 208 P CB 0.244 32.036 31.700 0.153 0.000 0.820 209 N N 3.710 122.527 118.700 0.195 0.000 2.971 209 N HA 0.198 4.938 4.740 -0.000 0.000 0.294 209 N C -0.997 174.704 175.510 0.319 0.000 1.210 209 N CA 0.301 53.547 53.050 0.327 0.000 1.157 209 N CB -1.059 37.572 38.487 0.239 0.000 1.450 209 N HN 0.304 nan 8.380 nan 0.000 0.527 210 L N 1.786 123.237 121.223 0.379 0.000 2.643 210 L HA 0.552 4.891 4.340 -0.000 0.000 0.256 210 L C -1.868 175.115 176.870 0.189 0.000 0.931 210 L CA -0.915 54.005 54.840 0.133 0.000 0.895 210 L CB 0.984 43.071 42.059 0.046 0.000 1.430 210 L HN 0.167 nan 8.230 nan 0.000 0.419 211 F N 1.380 121.263 119.950 -0.111 0.000 2.613 211 F HA 0.900 5.427 4.527 -0.000 0.000 0.310 211 F C -0.971 174.758 175.800 -0.118 0.000 1.085 211 F CA -0.564 57.364 58.000 -0.120 0.000 0.945 211 F CB 1.782 40.652 39.000 -0.217 0.000 1.298 211 F HN 0.448 nan 8.300 nan 0.000 0.455 212 S N 2.240 117.954 115.700 0.023 0.000 2.536 212 S HA 0.854 5.324 4.470 -0.000 0.000 0.287 212 S C -1.513 173.139 174.600 0.087 0.000 1.101 212 S CA -0.816 57.303 58.200 -0.135 0.000 0.950 212 S CB 1.786 64.748 63.200 -0.396 0.000 1.056 212 S HN 0.855 nan 8.310 nan 0.000 0.481 213 L N 2.171 123.420 121.223 0.044 0.000 2.356 213 L HA 0.570 4.910 4.340 -0.000 0.000 0.277 213 L C -0.303 176.679 176.870 0.185 0.000 0.996 213 L CA -0.431 54.487 54.840 0.130 0.000 0.822 213 L CB 1.965 44.099 42.059 0.125 0.000 1.256 213 L HN 0.771 nan 8.230 nan 0.000 0.413 214 Q N 4.920 124.828 119.800 0.180 0.000 2.413 214 Q HA 0.486 4.826 4.340 -0.000 0.000 0.258 214 Q C -1.662 174.287 176.000 -0.085 0.000 1.037 214 Q CA -0.549 55.331 55.803 0.130 0.000 0.764 214 Q CB 1.305 30.088 28.738 0.074 0.000 1.217 214 Q HN 0.633 nan 8.270 nan 0.000 0.490 215 L N 3.376 124.486 121.223 -0.190 0.000 2.275 215 L HA 0.487 4.827 4.340 -0.000 0.000 0.288 215 L C -0.648 176.025 176.870 -0.328 0.000 1.046 215 L CA -0.854 53.663 54.840 -0.539 0.000 0.805 215 L CB 1.362 42.975 42.059 -0.743 0.000 1.193 215 L HN 0.658 nan 8.230 nan 0.000 0.426 216 c N 3.164 121.612 118.600 -0.253 0.000 2.239 216 c HA 0.510 5.080 4.570 -0.000 0.000 0.323 216 c C 1.068 175.194 174.090 0.061 0.000 1.205 216 c CA -0.979 55.316 56.329 -0.055 0.000 1.584 216 c CB 0.104 42.594 42.510 -0.034 0.000 2.201 216 c HN 0.926 nan 8.230 nan 0.000 0.475 217 G N 1.824 110.648 108.800 0.039 0.000 2.432 217 G HA2 0.450 4.410 3.960 -0.000 0.000 0.257 217 G HA3 0.450 4.410 3.960 -0.000 0.000 0.257 217 G C 0.798 175.633 174.900 -0.109 0.000 1.238 217 G CA 0.213 45.331 45.100 0.030 0.000 0.838 217 G HN 0.974 nan 8.290 nan 0.000 0.547 218 A N 0.896 123.566 122.820 -0.250 0.000 2.067 218 A HA 0.417 4.737 4.320 -0.000 0.000 0.217 218 A C 2.169 179.351 177.584 -0.670 0.000 1.156 218 A CA 1.544 53.240 52.037 -0.567 0.000 0.683 218 A CB -0.431 18.008 19.000 -0.935 0.000 0.808 218 A HN 2.296 nan 8.150 nan 0.000 0.455 219 G N -2.184 106.408 108.800 -0.347 0.000 2.199 219 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.254 219 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.254 219 G C 0.128 175.099 174.900 0.119 0.000 0.982 219 G CA 0.518 45.576 45.100 -0.070 0.000 0.632 219 G HN 1.494 nan 8.290 nan 0.000 0.529 220 F N -2.316 117.675 119.950 0.069 0.000 2.686 220 F HA 0.777 5.304 4.527 -0.000 0.000 0.311 220 F C -3.002 172.801 175.800 0.005 0.000 1.128 220 F CA -3.009 55.013 58.000 0.036 0.000 0.946 220 F CB 0.314 39.332 39.000 0.031 0.000 1.336 220 F HN -0.075 nan 8.300 nan 0.000 0.457 221 P HA 0.267 nan 4.420 nan 0.000 0.267 221 P C -1.033 176.351 177.300 0.139 0.000 1.205 221 P CA 0.244 63.394 63.100 0.084 0.000 0.765 221 P CB 0.586 32.321 31.700 0.059 0.000 0.828 222 L N 3.808 125.056 121.223 0.043 0.000 2.287 222 L HA 0.360 4.700 4.340 -0.000 0.000 0.287 222 L C 0.854 177.744 176.870 0.034 0.000 1.022 222 L CA -0.959 53.915 54.840 0.056 0.000 0.814 222 L CB 1.110 43.167 42.059 -0.004 0.000 1.217 222 L HN 0.407 nan 8.230 nan 0.000 0.420 223 N N 1.583 120.310 118.700 0.044 0.000 2.317 223 N HA -0.019 4.721 4.740 -0.000 0.000 0.245 223 N C 0.688 176.202 175.510 0.007 0.000 1.294 223 N CA -0.434 52.626 53.050 0.018 0.000 0.924 223 N CB 0.433 38.930 38.487 0.016 0.000 1.186 223 N HN 0.626 nan 8.380 nan 0.000 0.495 224 Q N -0.508 119.288 119.800 -0.007 0.000 2.133 224 Q HA -0.283 4.057 4.340 -0.000 0.000 0.208 224 Q C 1.376 177.373 176.000 -0.005 0.000 0.991 224 Q CA 2.743 58.536 55.803 -0.015 0.000 0.867 224 Q CB -0.256 28.465 28.738 -0.029 0.000 0.911 224 Q HN 0.838 nan 8.270 nan 0.000 0.417 225 S N -0.961 114.739 115.700 0.000 0.000 2.425 225 S HA -0.064 4.406 4.470 -0.000 0.000 0.225 225 S C 1.520 176.132 174.600 0.019 0.000 1.024 225 S CA 0.786 58.989 58.200 0.006 0.000 0.951 225 S CB -0.100 63.101 63.200 0.002 0.000 0.796 225 S HN 0.435 nan 8.310 nan 0.000 0.498 226 E N 0.913 121.129 120.200 0.026 0.000 2.106 226 E HA -0.022 4.328 4.350 -0.000 0.000 0.192 226 E C 2.062 178.682 176.600 0.034 0.000 0.984 226 E CA 0.991 57.415 56.400 0.040 0.000 0.806 226 E CB -0.301 29.439 29.700 0.067 0.000 0.750 226 E HN 0.378 nan 8.360 nan 0.000 0.458 227 V N 1.093 121.022 119.914 0.025 0.000 2.759 227 V HA -0.144 3.976 4.120 -0.000 0.000 0.256 227 V C 1.685 177.805 176.094 0.043 0.000 1.080 227 V CA 1.213 63.523 62.300 0.017 0.000 1.101 227 V CB -0.138 31.690 31.823 0.008 0.000 0.698 227 V HN 0.238 nan 8.190 nan 0.000 0.477 228 L N -0.266 120.988 121.223 0.052 0.000 2.341 228 L HA 0.187 4.527 4.340 -0.000 0.000 0.214 228 L C 2.402 179.306 176.870 0.057 0.000 1.115 228 L CA 1.082 55.969 54.840 0.077 0.000 0.820 228 L CB -0.469 41.626 42.059 0.059 0.000 0.944 228 L HN 0.372 nan 8.230 nan 0.000 0.452 229 A N -1.444 121.398 122.820 0.036 0.000 2.252 229 A HA 0.097 4.417 4.320 -0.000 0.000 0.213 229 A C 1.234 178.830 177.584 0.019 0.000 1.188 229 A CA 0.039 52.092 52.037 0.027 0.000 0.863 229 A CB 0.104 19.119 19.000 0.024 0.000 0.893 229 A HN 0.207 nan 8.150 nan 0.000 0.495 230 S N 0.083 115.794 115.700 0.017 0.000 2.565 230 S HA 0.437 4.907 4.470 -0.000 0.000 0.274 230 S C -0.137 174.457 174.600 -0.011 0.000 1.309 230 S CA -0.374 57.832 58.200 0.009 0.000 1.043 230 S CB 0.796 64.004 63.200 0.013 0.000 0.939 230 S HN 0.212 nan 8.310 nan 0.000 0.504 231 V N 5.064 124.972 119.914 -0.010 0.000 2.455 231 V HA 0.331 4.451 4.120 -0.000 0.000 0.273 231 V C 1.463 177.555 176.094 -0.004 0.000 1.045 231 V CA 0.374 62.661 62.300 -0.022 0.000 0.976 231 V CB 0.772 32.582 31.823 -0.022 0.000 0.993 231 V HN 1.102 nan 8.190 nan 0.000 0.475 232 G N 2.887 111.691 108.800 0.008 0.000 3.042 232 G HA2 0.552 4.512 3.960 -0.000 0.000 0.212 232 G HA3 0.552 4.512 3.960 -0.000 0.000 0.212 232 G C 0.559 175.510 174.900 0.085 0.000 1.166 232 G CA 0.588 45.764 45.100 0.127 0.000 0.767 232 G HN 1.260 nan 8.290 nan 0.000 0.546 233 G N -1.090 107.706 108.800 -0.007 0.000 2.339 233 G HA2 0.372 4.332 3.960 -0.000 0.000 0.275 233 G HA3 0.372 4.332 3.960 -0.000 0.000 0.275 233 G C -1.299 173.576 174.900 -0.041 0.000 1.323 233 G CA -0.136 44.928 45.100 -0.059 0.000 0.927 233 G HN 0.642 nan 8.290 nan 0.000 0.486 234 S N -0.348 115.334 115.700 -0.030 0.000 2.547 234 S HA 0.695 5.165 4.470 -0.000 0.000 0.281 234 S C -0.503 174.125 174.600 0.047 0.000 1.118 234 S CA -0.431 57.777 58.200 0.013 0.000 0.947 234 S CB 1.690 64.906 63.200 0.026 0.000 1.053 234 S HN 0.878 nan 8.310 nan 0.000 0.482 235 M N 4.722 124.350 119.600 0.048 0.000 2.043 235 M HA 0.499 4.979 4.480 -0.000 0.000 0.322 235 M C -1.765 174.583 176.300 0.080 0.000 0.962 235 M CA -0.654 54.684 55.300 0.063 0.000 0.927 235 M CB 0.242 32.847 32.600 0.008 0.000 1.466 235 M HN 0.445 nan 8.290 nan 0.000 0.412 236 I N 6.812 127.439 120.570 0.095 0.000 2.304 236 I HA 0.309 4.479 4.170 -0.000 0.000 0.291 236 I C -0.203 175.920 176.117 0.010 0.000 1.018 236 I CA -0.404 60.896 61.300 -0.000 0.000 1.260 236 I CB 0.653 38.605 38.000 -0.079 0.000 1.390 236 I HN 0.738 nan 8.210 nan 0.000 0.475 237 I N 5.416 126.008 120.570 0.036 0.000 2.304 237 I HA 0.370 4.540 4.170 -0.000 0.000 0.291 237 I C 1.106 177.275 176.117 0.088 0.000 1.018 237 I CA -0.030 61.365 61.300 0.159 0.000 1.260 237 I CB 1.170 39.279 38.000 0.181 0.000 1.390 237 I HN 0.873 nan 8.210 nan 0.000 0.475 238 G N 4.008 112.903 108.800 0.158 0.000 2.141 238 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.231 238 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.231 238 G C 0.176 175.072 174.900 -0.007 0.000 0.984 238 G CA -0.211 44.965 45.100 0.127 0.000 0.660 238 G HN 1.160 nan 8.290 nan 0.000 0.525 239 G N -1.284 107.370 108.800 -0.243 0.000 2.428 239 G HA2 0.605 4.565 3.960 -0.000 0.000 0.304 239 G HA3 0.605 4.565 3.960 -0.000 0.000 0.304 239 G C -1.537 173.188 174.900 -0.291 0.000 1.303 239 G CA -0.445 44.453 45.100 -0.337 0.000 0.825 239 G HN 0.780 nan 8.290 nan 0.000 0.484 240 I N 1.172 121.729 120.570 -0.021 0.000 2.447 240 I HA 0.307 4.477 4.170 -0.000 0.000 0.287 240 I C -1.322 175.064 176.117 0.449 0.000 1.023 240 I CA -0.659 60.759 61.300 0.197 0.000 1.083 240 I CB 2.170 40.275 38.000 0.173 0.000 1.245 240 I HN 0.372 nan 8.210 nan 0.000 0.434 241 D N 5.734 126.393 120.400 0.433 0.000 2.329 241 D HA 0.182 4.822 4.640 -0.000 0.000 0.232 241 D C 0.948 177.449 176.300 0.336 0.000 1.088 241 D CA -0.192 54.071 54.000 0.437 0.000 0.835 241 D CB 0.862 41.841 40.800 0.298 0.000 1.078 241 D HN 0.568 nan 8.370 nan 0.000 0.495 242 H N 1.625 120.810 119.070 0.191 0.000 2.543 242 H HA -0.084 4.472 4.556 -0.000 0.000 0.286 242 H C 1.713 176.890 175.328 -0.251 0.000 1.037 242 H CA 0.860 56.897 56.048 -0.018 0.000 1.250 242 H CB 0.505 30.239 29.762 -0.047 0.000 1.373 242 H HN 0.362 nan 8.280 nan 0.000 0.580 243 S N 0.617 116.303 115.700 -0.023 0.000 2.527 243 S HA 0.010 4.480 4.470 -0.000 0.000 0.222 243 S C 1.801 176.310 174.600 -0.152 0.000 0.985 243 S CA 0.084 58.229 58.200 -0.092 0.000 0.921 243 S CB -0.318 62.861 63.200 -0.036 0.000 0.772 243 S HN 0.304 nan 8.310 nan 0.000 0.529 244 L N 0.463 121.550 121.223 -0.225 0.000 2.591 244 L HA 0.300 4.640 4.340 -0.000 0.000 0.228 244 L C 0.380 177.127 176.870 -0.206 0.000 1.133 244 L CA -0.144 54.493 54.840 -0.339 0.000 0.880 244 L CB -0.439 41.163 42.059 -0.762 0.000 1.033 244 L HN 0.571 nan 8.230 nan 0.000 0.450 245 Y N -2.460 117.693 120.300 -0.246 0.000 2.655 245 Y HA 0.685 5.234 4.550 -0.000 0.000 0.336 245 Y C -0.388 175.499 175.900 -0.022 0.000 1.154 245 Y CA -1.643 56.406 58.100 -0.084 0.000 1.055 245 Y CB 0.896 39.370 38.460 0.022 0.000 1.295 245 Y HN -0.104 nan 8.280 nan 0.000 0.465 246 T N -0.909 113.715 114.554 0.116 0.000 2.907 246 T HA 0.794 5.143 4.350 -0.000 0.000 0.292 246 T C 0.327 175.124 174.700 0.162 0.000 1.043 246 T CA -0.247 61.866 62.100 0.021 0.000 1.003 246 T CB 1.102 69.987 68.868 0.029 0.000 1.084 246 T HN 2.331 nan 8.240 nan 0.000 0.483 247 G N 1.549 110.410 108.800 0.103 0.000 2.642 247 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.231 247 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.231 247 G C -0.255 174.786 174.900 0.235 0.000 1.338 247 G CA -0.315 44.879 45.100 0.155 0.000 0.883 247 G HN 1.242 nan 8.290 nan 0.000 0.570 248 S N -0.569 115.251 115.700 0.199 0.000 2.617 248 S HA 0.666 5.136 4.470 -0.000 0.000 0.283 248 S C 0.454 175.060 174.600 0.011 0.000 1.189 248 S CA -0.587 57.673 58.200 0.099 0.000 1.036 248 S CB 1.396 64.566 63.200 -0.050 0.000 1.014 248 S HN 0.643 nan 8.310 nan 0.000 0.522 249 L N 2.061 123.161 121.223 -0.205 0.000 2.305 249 L HA 0.363 4.702 4.340 -0.000 0.000 0.281 249 L C -1.087 175.412 176.870 -0.617 0.000 1.085 249 L CA -0.224 54.353 54.840 -0.438 0.000 0.813 249 L CB 0.456 42.143 42.059 -0.619 0.000 1.157 249 L HN 0.637 nan 8.230 nan 0.000 0.436 250 W N 2.736 123.637 121.300 -0.664 0.000 2.529 250 W HA 0.453 5.113 4.660 -0.000 0.000 0.321 250 W C -0.710 175.210 176.519 -0.999 0.000 1.047 250 W CA -0.299 56.498 57.345 -0.915 0.000 1.216 250 W CB 0.983 29.552 29.460 -1.485 0.000 1.357 250 W HN 0.204 nan 8.180 nan 0.000 0.489 251 Y N 1.589 121.699 120.300 -0.317 0.000 2.360 251 Y HA 0.529 5.079 4.550 -0.000 0.000 0.337 251 Y C 0.612 176.676 175.900 0.273 0.000 1.039 251 Y CA -0.781 57.294 58.100 -0.041 0.000 1.109 251 Y CB 1.998 40.414 38.460 -0.073 0.000 1.201 251 Y HN 0.179 nan 8.280 nan 0.000 0.458 252 T N 4.503 119.384 114.554 0.545 0.000 2.856 252 T HA 0.503 4.853 4.350 -0.000 0.000 0.283 252 T C -2.863 172.017 174.700 0.299 0.000 1.008 252 T CA -2.673 59.718 62.100 0.484 0.000 0.997 252 T CB 1.152 70.267 68.868 0.412 0.000 0.992 252 T HN 0.252 nan 8.240 nan 0.000 0.454 253 P HA 0.256 nan 4.420 nan 0.000 0.271 253 P C -0.563 176.841 177.300 0.173 0.000 1.216 253 P CA -0.112 63.089 63.100 0.168 0.000 0.776 253 P CB 0.311 32.093 31.700 0.137 0.000 0.881 254 I N 3.971 124.644 120.570 0.170 0.000 2.363 254 I HA 0.122 4.292 4.170 -0.000 0.000 0.292 254 I C 1.955 178.170 176.117 0.164 0.000 1.075 254 I CA 0.034 61.460 61.300 0.210 0.000 1.333 254 I CB 0.509 38.662 38.000 0.255 0.000 1.415 254 I HN 0.454 nan 8.210 nan 0.000 0.502 255 R N 6.028 126.638 120.500 0.183 0.000 2.096 255 R HA -0.007 4.332 4.340 -0.000 0.000 0.235 255 R C 0.748 177.119 176.300 0.117 0.000 1.127 255 R CA 1.280 57.470 56.100 0.150 0.000 0.968 255 R CB 0.293 30.699 30.300 0.177 0.000 0.861 255 R HN 0.619 nan 8.270 nan 0.000 0.440 256 R N 0.037 120.638 120.500 0.167 0.000 2.594 256 R HA 0.102 4.442 4.340 -0.000 0.000 0.265 256 R C -1.685 174.700 176.300 0.141 0.000 1.070 256 R CA -0.495 55.651 56.100 0.078 0.000 0.909 256 R CB 1.558 31.841 30.300 -0.028 0.000 1.243 256 R HN 0.053 nan 8.270 nan 0.000 0.455 257 E N 4.886 125.005 120.200 -0.136 0.000 1.893 257 E HA 0.118 4.468 4.350 -0.000 0.000 0.269 257 E C -0.208 176.314 176.600 -0.130 0.000 1.129 257 E CA -0.058 56.017 56.400 -0.542 0.000 0.904 257 E CB 0.331 29.304 29.700 -1.211 0.000 1.077 257 E HN 0.498 nan 8.360 nan 0.000 0.407 258 W N 2.130 123.369 121.300 -0.102 0.000 4.500 258 W HA 0.183 4.843 4.660 -0.000 0.000 0.166 258 W C -0.488 175.995 176.519 -0.060 0.000 3.462 258 W CA -0.259 57.054 57.345 -0.053 0.000 1.183 258 W CB -0.418 29.000 29.460 -0.071 0.000 2.096 258 W HN 0.100 nan 8.180 nan 0.000 0.378 259 Y N 0.702 120.771 120.300 -0.385 0.000 2.344 259 Y HA 0.341 4.891 4.550 -0.000 0.000 0.330 259 Y C -0.133 175.671 175.900 -0.160 0.000 1.330 259 Y CA -0.403 57.474 58.100 -0.373 0.000 1.479 259 Y CB 0.068 38.173 38.460 -0.592 0.000 1.428 259 Y HN -0.161 nan 8.280 nan 0.000 0.544 260 Y N 0.924 121.404 120.300 0.300 0.000 2.594 260 Y HA 0.120 4.670 4.550 -0.000 0.000 0.344 260 Y C 0.344 176.383 175.900 0.232 0.000 1.185 260 Y CA -0.345 57.952 58.100 0.327 0.000 1.565 260 Y CB -0.198 38.486 38.460 0.373 0.000 1.415 260 Y HN 0.405 nan 8.280 nan 0.000 0.488 261 E N 3.310 123.707 120.200 0.327 0.000 2.259 261 E HA 0.488 4.838 4.350 -0.000 0.000 0.281 261 E C -0.837 175.915 176.600 0.254 0.000 1.027 261 E CA -0.609 55.956 56.400 0.275 0.000 0.838 261 E CB 0.859 30.805 29.700 0.409 0.000 1.066 261 E HN 0.445 nan 8.360 nan 0.000 0.401 262 V N 1.583 121.614 119.914 0.194 0.000 3.158 262 V HA 0.637 4.756 4.120 -0.000 0.000 0.311 262 V C -0.522 175.646 176.094 0.122 0.000 1.181 262 V CA -1.015 61.380 62.300 0.158 0.000 1.054 262 V CB 1.684 33.591 31.823 0.139 0.000 1.085 262 V HN 0.624 nan 8.190 nan 0.000 0.446 263 I N 1.777 122.401 120.570 0.090 0.000 2.418 263 I HA 0.486 4.656 4.170 -0.000 0.000 0.287 263 I C -0.703 175.427 176.117 0.022 0.000 1.008 263 I CA -0.429 60.918 61.300 0.078 0.000 1.104 263 I CB 1.815 39.869 38.000 0.091 0.000 1.264 263 I HN 0.497 nan 8.210 nan 0.000 0.438 264 I N 6.661 127.252 120.570 0.034 0.000 2.365 264 I HA 0.127 4.297 4.170 -0.000 0.000 0.291 264 I C 1.103 177.270 176.117 0.083 0.000 1.004 264 I CA -0.263 61.029 61.300 -0.014 0.000 1.311 264 I CB 1.668 39.644 38.000 -0.041 0.000 1.401 264 I HN 0.494 nan 8.210 nan 0.000 0.491 265 V N 2.752 122.687 119.914 0.036 0.000 3.605 265 V HA 0.410 4.530 4.120 -0.000 0.000 0.284 265 V C 0.486 176.626 176.094 0.076 0.000 1.386 265 V CA 0.031 62.379 62.300 0.078 0.000 1.053 265 V CB -0.041 31.795 31.823 0.021 0.000 0.857 265 V HN 0.873 nan 8.190 nan 0.000 0.436 266 R N -0.301 120.186 120.500 -0.021 0.000 2.604 266 R HA 0.675 5.015 4.340 -0.000 0.000 0.261 266 R C -2.477 173.666 176.300 -0.262 0.000 1.080 266 R CA -0.356 55.656 56.100 -0.147 0.000 0.917 266 R CB 2.649 32.637 30.300 -0.520 0.000 1.252 266 R HN 0.064 nan 8.270 nan 0.000 0.456 267 V N 2.828 122.531 119.914 -0.351 0.000 2.638 267 V HA 0.478 4.598 4.120 -0.000 0.000 0.306 267 V C -0.814 175.194 176.094 -0.144 0.000 1.052 267 V CA -0.737 61.361 62.300 -0.337 0.000 0.885 267 V CB 2.004 33.439 31.823 -0.648 0.000 0.999 267 V HN 0.787 nan 8.190 nan 0.000 0.424 268 E N 4.413 124.578 120.200 -0.059 0.000 2.266 268 E HA 0.612 4.962 4.350 -0.000 0.000 0.268 268 E C -1.486 175.108 176.600 -0.011 0.000 0.879 268 E CA -0.868 55.520 56.400 -0.019 0.000 0.762 268 E CB 2.765 32.486 29.700 0.035 0.000 1.199 268 E HN 0.365 nan 8.360 nan 0.000 0.422 269 I N 3.066 123.638 120.570 0.002 0.000 2.382 269 I HA 0.193 4.363 4.170 -0.000 0.000 0.285 269 I C -0.156 175.989 176.117 0.047 0.000 1.007 269 I CA -0.731 60.585 61.300 0.028 0.000 1.142 269 I CB 0.752 38.762 38.000 0.017 0.000 1.289 269 I HN 0.580 nan 8.210 nan 0.000 0.453 270 N N 5.210 123.955 118.700 0.074 0.000 2.716 270 N HA -0.215 4.525 4.740 -0.000 0.000 0.250 270 N C 1.232 176.769 175.510 0.046 0.000 1.033 270 N CA 1.342 54.434 53.050 0.070 0.000 0.727 270 N CB -0.848 37.685 38.487 0.076 0.000 0.950 270 N HN 1.119 nan 8.380 nan 0.000 0.541 271 G N -0.993 107.830 108.800 0.039 0.000 2.212 271 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.266 271 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.266 271 G C -0.056 174.849 174.900 0.008 0.000 0.978 271 G CA 0.706 45.822 45.100 0.028 0.000 0.632 271 G HN 0.692 nan 8.290 nan 0.000 0.537 272 Q N 1.041 120.844 119.800 0.006 0.000 2.294 272 Q HA 0.438 4.777 4.340 -0.000 0.000 0.257 272 Q C -0.361 175.626 176.000 -0.021 0.000 0.955 272 Q CA -0.623 55.175 55.803 -0.008 0.000 0.936 272 Q CB 0.575 29.311 28.738 -0.003 0.000 1.188 272 Q HN 0.233 nan 8.270 nan 0.000 0.420 273 D N 3.713 124.091 120.400 -0.037 0.000 2.450 273 D HA -0.099 4.541 4.640 -0.000 0.000 0.247 273 D C 0.609 176.900 176.300 -0.015 0.000 1.162 273 D CA 0.032 54.003 54.000 -0.048 0.000 0.879 273 D CB 0.896 41.656 40.800 -0.067 0.000 1.163 273 D HN 0.632 nan 8.370 nan 0.000 0.472 274 L N 4.359 125.587 121.223 0.007 0.000 2.362 274 L HA -0.016 4.324 4.340 -0.000 0.000 0.219 274 L C 1.443 178.351 176.870 0.063 0.000 1.134 274 L CA 1.100 55.966 54.840 0.043 0.000 0.807 274 L CB -0.844 41.258 42.059 0.072 0.000 0.927 274 L HN 0.811 nan 8.230 nan 0.000 0.447 275 K N -0.393 120.043 120.400 0.060 0.000 3.077 275 K HA -0.244 4.076 4.320 -0.000 0.000 0.264 275 K C -0.386 176.214 176.600 -0.000 0.000 1.008 275 K CA 0.675 56.975 56.287 0.022 0.000 0.740 275 K CB -1.073 31.421 32.500 -0.010 0.000 1.273 275 K HN 0.418 nan 8.250 nan 0.000 0.477 276 M N 0.600 120.205 119.600 0.008 0.000 2.528 276 M HA 0.172 4.652 4.480 -0.000 0.000 0.318 276 M C 0.237 176.359 176.300 -0.297 0.000 1.195 276 M CA -0.851 54.355 55.300 -0.157 0.000 1.000 276 M CB 0.918 33.389 32.600 -0.215 0.000 1.615 276 M HN 0.098 nan 8.290 nan 0.000 0.469 277 D N 1.318 121.558 120.400 -0.268 0.000 2.487 277 D HA -0.033 4.607 4.640 -0.000 0.000 0.243 277 D C 1.059 177.104 176.300 -0.425 0.000 1.154 277 D CA -0.100 53.755 54.000 -0.242 0.000 0.876 277 D CB 0.961 41.658 40.800 -0.172 0.000 1.161 277 D HN 0.863 nan 8.370 nan 0.000 0.478 278 c N 3.591 121.998 118.600 -0.322 0.000 2.430 278 c HA -0.019 4.551 4.570 -0.000 0.000 0.288 278 c C 2.187 176.152 174.090 -0.210 0.000 1.448 278 c CA 0.056 56.186 56.329 -0.332 0.000 1.784 278 c CB -0.843 41.664 42.510 -0.005 0.000 1.776 278 c HN 0.706 nan 8.230 nan 0.000 0.547 279 K N 0.982 121.295 120.400 -0.144 0.000 2.211 279 K HA -0.092 4.228 4.320 -0.000 0.000 0.203 279 K C 2.060 178.638 176.600 -0.037 0.000 1.050 279 K CA 1.170 57.447 56.287 -0.018 0.000 0.945 279 K CB -0.148 32.366 32.500 0.024 0.000 0.732 279 K HN 0.518 nan 8.250 nan 0.000 0.451 280 E N -0.106 119.975 120.200 -0.198 0.000 2.150 280 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 280 E C 1.628 178.230 176.600 0.002 0.000 0.985 280 E CA 1.141 57.457 56.400 -0.140 0.000 0.814 280 E CB -0.167 29.394 29.700 -0.231 0.000 0.752 280 E HN 0.571 nan 8.360 nan 0.000 0.466 281 Y N 0.616 120.942 120.300 0.043 0.000 2.509 281 Y HA -0.007 4.542 4.550 -0.000 0.000 0.293 281 Y C 1.467 177.390 175.900 0.039 0.000 1.133 281 Y CA 0.177 58.295 58.100 0.030 0.000 1.283 281 Y CB 0.218 38.681 38.460 0.005 0.000 1.001 281 Y HN 0.003 nan 8.280 nan 0.000 0.555 282 N N -1.048 117.770 118.700 0.196 0.000 2.291 282 N HA -0.023 4.717 4.740 -0.000 0.000 0.244 282 N C -1.052 174.540 175.510 0.137 0.000 1.216 282 N CA -0.073 53.072 53.050 0.159 0.000 0.879 282 N CB 0.289 38.882 38.487 0.177 0.000 1.167 282 N HN 0.183 nan 8.380 nan 0.000 0.515 283 Y N 3.230 123.486 120.300 -0.073 0.000 2.425 283 Y HA 0.136 4.686 4.550 -0.000 0.000 0.347 283 Y C 0.671 176.440 175.900 -0.219 0.000 0.976 283 Y CA -1.098 56.828 58.100 -0.289 0.000 1.190 283 Y CB 0.431 38.701 38.460 -0.317 0.000 1.136 283 Y HN 0.005 nan 8.280 nan 0.000 0.517 284 D N 3.818 123.828 120.400 -0.651 0.000 2.369 284 D HA 0.106 4.745 4.640 -0.000 0.000 0.211 284 D C -0.581 175.758 176.300 0.064 0.000 1.077 284 D CA 0.039 53.785 54.000 -0.424 0.000 0.842 284 D CB 0.052 40.627 40.800 -0.376 0.000 0.947 284 D HN 0.613 nan 8.370 nan 0.000 0.509 285 K N -2.229 118.179 120.400 0.014 0.000 2.685 285 K HA 0.515 4.835 4.320 -0.000 0.000 0.290 285 K C -1.683 174.921 176.600 0.007 0.000 1.018 285 K CA -0.816 55.531 56.287 0.100 0.000 0.860 285 K CB 0.866 33.439 32.500 0.122 0.000 1.498 285 K HN -0.178 nan 8.250 nan 0.000 0.390 286 S N 1.268 116.994 115.700 0.043 0.000 2.532 286 S HA 0.688 5.158 4.470 -0.000 0.000 0.299 286 S C -0.440 174.168 174.600 0.012 0.000 1.105 286 S CA -0.851 57.357 58.200 0.014 0.000 1.018 286 S CB 0.569 63.798 63.200 0.047 0.000 1.021 286 S HN 0.578 nan 8.310 nan 0.000 0.483 287 I N -0.867 119.687 120.570 -0.026 0.000 3.042 287 I HA 0.794 4.963 4.170 -0.000 0.000 0.310 287 I C -1.293 174.881 176.117 0.095 0.000 1.117 287 I CA -1.325 59.991 61.300 0.027 0.000 1.003 287 I CB 1.861 39.798 38.000 -0.105 0.000 1.228 287 I HN 0.250 nan 8.210 nan 0.000 0.443 288 V N 2.457 122.493 119.914 0.203 0.000 2.347 288 V HA 0.395 4.515 4.120 -0.000 0.000 0.280 288 V C -1.007 175.244 176.094 0.262 0.000 1.021 288 V CA 0.073 62.509 62.300 0.228 0.000 0.847 288 V CB 0.928 32.893 31.823 0.237 0.000 0.990 288 V HN 0.757 nan 8.190 nan 0.000 0.444 289 D N 2.880 123.386 120.400 0.177 0.000 2.421 289 D HA 0.240 4.880 4.640 -0.000 0.000 0.254 289 D C 1.062 177.429 176.300 0.112 0.000 1.238 289 D CA -0.109 53.977 54.000 0.143 0.000 0.919 289 D CB 1.911 42.766 40.800 0.091 0.000 1.152 289 D HN 0.457 nan 8.370 nan 0.000 0.552 290 S N 1.394 117.150 115.700 0.094 0.000 2.507 290 S HA 0.006 4.476 4.470 -0.000 0.000 0.235 290 S C 1.813 176.450 174.600 0.061 0.000 0.988 290 S CA 0.570 58.813 58.200 0.072 0.000 0.944 290 S CB 0.067 63.278 63.200 0.020 0.000 0.762 290 S HN 0.417 nan 8.310 nan 0.000 0.526 291 G N 0.362 109.186 108.800 0.040 0.000 2.985 291 G HA2 0.260 4.220 3.960 -0.000 0.000 0.209 291 G HA3 0.260 4.220 3.960 -0.000 0.000 0.209 291 G C 0.167 175.092 174.900 0.043 0.000 1.165 291 G CA 0.047 45.158 45.100 0.018 0.000 0.776 291 G HN 0.481 nan 8.290 nan 0.000 0.541 292 T N 0.023 114.611 114.554 0.057 0.000 2.823 292 T HA 0.387 4.736 4.350 -0.000 0.000 0.279 292 T C 1.259 175.997 174.700 0.063 0.000 0.998 292 T CA -0.376 61.755 62.100 0.050 0.000 0.994 292 T CB 2.020 70.907 68.868 0.032 0.000 0.960 292 T HN -0.045 nan 8.240 nan 0.000 0.448 293 T N 3.035 117.622 114.554 0.055 0.000 2.698 293 T HA -0.007 4.343 4.350 -0.000 0.000 0.260 293 T C 1.113 175.844 174.700 0.052 0.000 1.044 293 T CA 0.898 63.036 62.100 0.063 0.000 1.149 293 T CB -0.090 68.807 68.868 0.049 0.000 0.864 293 T HN 0.437 nan 8.240 nan 0.000 0.419 294 N N 1.268 119.980 118.700 0.021 0.000 2.408 294 N HA 0.333 5.073 4.740 -0.000 0.000 0.260 294 N C -0.675 174.835 175.510 0.001 0.000 1.242 294 N CA -0.673 52.374 53.050 -0.004 0.000 0.959 294 N CB 0.218 38.677 38.487 -0.047 0.000 1.201 294 N HN 0.091 nan 8.380 nan 0.000 0.511 295 L N 1.080 122.293 121.223 -0.017 0.000 2.278 295 L HA 0.287 4.626 4.340 -0.000 0.000 0.287 295 L C -0.189 176.664 176.870 -0.028 0.000 1.072 295 L CA 0.059 54.893 54.840 -0.009 0.000 0.819 295 L CB -0.156 41.894 42.059 -0.016 0.000 1.176 295 L HN 0.336 nan 8.230 nan 0.000 0.435 296 R N 6.095 126.580 120.500 -0.024 0.000 2.393 296 R HA 0.680 5.020 4.340 -0.000 0.000 0.310 296 R C -1.259 175.035 176.300 -0.010 0.000 0.968 296 R CA -0.756 55.318 56.100 -0.042 0.000 0.867 296 R CB 1.455 31.714 30.300 -0.068 0.000 1.124 296 R HN 0.611 nan 8.270 nan 0.000 0.450 297 L N 3.759 125.001 121.223 0.032 0.000 2.362 297 L HA 0.491 4.831 4.340 -0.000 0.000 0.271 297 L C -2.341 174.582 176.870 0.089 0.000 1.002 297 L CA -2.665 52.231 54.840 0.094 0.000 0.818 297 L CB 2.308 44.485 42.059 0.198 0.000 1.298 297 L HN 0.249 nan 8.230 nan 0.000 0.420 298 P HA -0.063 nan 4.420 nan 0.000 0.264 298 P C 0.361 177.743 177.300 0.138 0.000 1.183 298 P CA 0.212 63.356 63.100 0.074 0.000 0.763 298 P CB 0.628 32.397 31.700 0.116 0.000 0.807 299 K N 4.613 125.078 120.400 0.107 0.000 2.071 299 K HA -0.314 4.006 4.320 -0.000 0.000 0.217 299 K C 1.723 178.437 176.600 0.190 0.000 1.054 299 K CA 2.231 58.607 56.287 0.148 0.000 0.937 299 K CB -0.168 32.392 32.500 0.100 0.000 0.719 299 K HN 0.269 nan 8.250 nan 0.000 0.454 300 K N 0.056 120.542 120.400 0.142 0.000 2.148 300 K HA -0.085 4.235 4.320 -0.000 0.000 0.204 300 K C 1.829 178.497 176.600 0.114 0.000 1.050 300 K CA 1.250 57.600 56.287 0.104 0.000 0.942 300 K CB 0.185 32.719 32.500 0.057 0.000 0.724 300 K HN 0.083 nan 8.250 nan 0.000 0.446 301 V N 0.958 120.966 119.914 0.156 0.000 2.488 301 V HA -0.171 3.948 4.120 -0.000 0.000 0.246 301 V C 1.948 178.136 176.094 0.157 0.000 1.046 301 V CA 1.406 63.813 62.300 0.178 0.000 1.053 301 V CB -0.582 31.391 31.823 0.250 0.000 0.679 301 V HN 0.309 nan 8.190 nan 0.000 0.458 302 F N 1.681 121.669 119.950 0.062 0.000 2.102 302 F HA -0.185 4.342 4.527 -0.000 0.000 0.298 302 F C 2.352 178.187 175.800 0.058 0.000 1.105 302 F CA 2.106 60.141 58.000 0.058 0.000 1.239 302 F CB -0.228 38.806 39.000 0.056 0.000 0.991 302 F HN 0.216 nan 8.300 nan 0.000 0.474 303 E N 0.205 120.424 120.200 0.031 0.000 2.077 303 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 303 E C 2.346 178.861 176.600 -0.142 0.000 0.989 303 E CA 1.104 57.455 56.400 -0.082 0.000 0.800 303 E CB -0.455 29.274 29.700 0.048 0.000 0.746 303 E HN 0.509 nan 8.360 nan 0.000 0.452 304 A N 1.346 124.125 122.820 -0.069 0.000 1.929 304 A HA 0.011 4.331 4.320 -0.000 0.000 0.216 304 A C 2.358 179.881 177.584 -0.101 0.000 1.176 304 A CA 1.378 53.377 52.037 -0.063 0.000 0.628 304 A CB -0.455 18.544 19.000 -0.002 0.000 0.816 304 A HN 0.276 nan 8.150 nan 0.000 0.444 305 A N -0.487 122.263 122.820 -0.117 0.000 1.898 305 A HA 0.034 4.354 4.320 -0.000 0.000 0.216 305 A C 2.178 179.649 177.584 -0.190 0.000 1.181 305 A CA 1.683 53.647 52.037 -0.122 0.000 0.620 305 A CB -0.830 18.116 19.000 -0.091 0.000 0.819 305 A HN 0.360 nan 8.150 nan 0.000 0.442 306 V N 0.298 120.002 119.914 -0.350 0.000 2.427 306 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 306 V C 2.387 178.225 176.094 -0.427 0.000 1.051 306 V CA 2.255 64.303 62.300 -0.421 0.000 1.048 306 V CB -0.693 30.772 31.823 -0.598 0.000 0.666 306 V HN 0.544 nan 8.190 nan 0.000 0.456 307 K N 0.045 120.258 120.400 -0.311 0.000 2.057 307 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 307 K C 2.500 178.977 176.600 -0.206 0.000 1.049 307 K CA 1.715 57.850 56.287 -0.254 0.000 0.931 307 K CB -0.381 32.020 32.500 -0.165 0.000 0.714 307 K HN 0.401 nan 8.250 nan 0.000 0.440 308 S N 0.968 116.578 115.700 -0.151 0.000 2.383 308 S HA -0.043 4.427 4.470 -0.000 0.000 0.227 308 S C 1.921 176.479 174.600 -0.070 0.000 1.026 308 S CA 0.720 58.866 58.200 -0.090 0.000 0.981 308 S CB -0.138 63.029 63.200 -0.055 0.000 0.818 308 S HN 0.188 nan 8.310 nan 0.000 0.472 309 I N 0.998 121.519 120.570 -0.081 0.000 2.394 309 I HA -0.136 4.034 4.170 -0.000 0.000 0.251 309 I C 2.411 178.517 176.117 -0.018 0.000 1.136 309 I CA 1.049 62.373 61.300 0.040 0.000 1.425 309 I CB -0.233 37.866 38.000 0.165 0.000 1.079 309 I HN 0.264 nan 8.210 nan 0.000 0.425 310 K N 1.048 121.252 120.400 -0.327 0.000 2.097 310 K HA -0.071 4.249 4.320 -0.000 0.000 0.205 310 K C 2.298 178.832 176.600 -0.111 0.000 1.050 310 K CA 1.363 57.441 56.287 -0.349 0.000 0.938 310 K CB -0.214 31.917 32.500 -0.614 0.000 0.718 310 K HN 0.271 nan 8.250 nan 0.000 0.442 311 A N 1.591 124.344 122.820 -0.111 0.000 1.898 311 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 311 A C 2.371 179.941 177.584 -0.023 0.000 1.181 311 A CA 1.771 53.771 52.037 -0.062 0.000 0.620 311 A CB -0.635 18.328 19.000 -0.062 0.000 0.819 311 A HN 0.317 nan 8.150 nan 0.000 0.442 312 A N 0.071 122.892 122.820 0.002 0.000 1.969 312 A HA -0.002 4.318 4.320 -0.000 0.000 0.218 312 A C 2.198 179.791 177.584 0.014 0.000 1.169 312 A CA 1.942 53.996 52.037 0.028 0.000 0.635 312 A CB -0.617 18.429 19.000 0.076 0.000 0.810 312 A HN 1.002 nan 8.150 nan 0.000 0.445 313 S N -0.143 115.569 115.700 0.019 0.000 2.572 313 S HA 0.056 4.526 4.470 -0.000 0.000 0.228 313 S C 1.428 176.022 174.600 -0.009 0.000 0.963 313 S CA 0.651 58.816 58.200 -0.059 0.000 0.939 313 S CB -0.468 62.654 63.200 -0.130 0.000 0.804 313 S HN 0.766 nan 8.310 nan 0.000 0.480 314 S N 2.066 117.763 115.700 -0.005 0.000 2.488 314 S HA -0.181 4.288 4.470 -0.000 0.000 0.246 314 S C 1.850 176.421 174.600 -0.048 0.000 0.992 314 S CA 1.426 59.616 58.200 -0.017 0.000 0.963 314 S CB -1.582 61.602 63.200 -0.027 0.000 0.754 314 S HN 0.797 nan 8.310 nan 0.000 0.519 315 T N -1.063 113.456 114.554 -0.059 0.000 3.051 315 T HA 0.106 4.455 4.350 -0.000 0.000 0.269 315 T C 0.336 174.977 174.700 -0.099 0.000 1.127 315 T CA 0.417 62.476 62.100 -0.067 0.000 1.107 315 T CB -0.385 68.448 68.868 -0.058 0.000 0.898 315 T HN 0.618 nan 8.240 nan 0.000 0.517 316 E N 0.690 120.801 120.200 -0.149 0.000 2.256 316 E HA 0.430 4.780 4.350 -0.000 0.000 0.268 316 E C -1.030 175.258 176.600 -0.520 0.000 0.877 316 E CA -1.078 55.131 56.400 -0.318 0.000 0.757 316 E CB 1.528 31.042 29.700 -0.310 0.000 1.183 316 E HN -0.007 nan 8.360 nan 0.000 0.418 317 K N 2.360 122.450 120.400 -0.518 0.000 2.156 317 K HA 0.497 4.817 4.320 -0.000 0.000 0.271 317 K C -0.784 175.456 176.600 -0.599 0.000 0.995 317 K CA -0.364 55.699 56.287 -0.375 0.000 0.890 317 K CB 0.659 33.076 32.500 -0.138 0.000 1.073 317 K HN 0.367 nan 8.250 nan 0.000 0.454 318 F N 3.081 123.137 119.950 0.177 0.000 2.532 318 F HA 0.348 4.875 4.527 -0.000 0.000 0.321 318 F C -1.544 174.372 175.800 0.193 0.000 1.089 318 F CA -2.077 55.950 58.000 0.046 0.000 0.926 318 F CB 1.495 40.353 39.000 -0.236 0.000 1.168 318 F HN 0.379 nan 8.300 nan 0.000 0.459 319 P HA 0.004 nan 4.420 nan 0.000 0.269 319 P C -0.121 177.387 177.300 0.345 0.000 1.215 319 P CA -0.056 63.187 63.100 0.238 0.000 0.780 319 P CB 1.160 32.947 31.700 0.144 0.000 0.898 320 D N 2.189 122.773 120.400 0.307 0.000 2.182 320 D HA -0.125 4.515 4.640 -0.000 0.000 0.201 320 D C 2.123 178.595 176.300 0.286 0.000 0.986 320 D CA 1.813 56.017 54.000 0.339 0.000 0.847 320 D CB -0.752 40.182 40.800 0.224 0.000 0.942 320 D HN 0.661 nan 8.370 nan 0.000 0.467 321 G N 0.248 109.175 108.800 0.212 0.000 2.432 321 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.219 321 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.219 321 G C 1.416 176.414 174.900 0.164 0.000 1.135 321 G CA 0.268 45.468 45.100 0.167 0.000 0.767 321 G HN 0.244 nan 8.290 nan 0.000 0.550 322 F N 0.537 120.486 119.950 -0.001 0.000 2.075 322 F HA -0.012 4.515 4.527 -0.000 0.000 0.297 322 F C 2.216 177.919 175.800 -0.162 0.000 1.113 322 F CA 1.141 59.038 58.000 -0.172 0.000 1.218 322 F CB -0.433 38.315 39.000 -0.420 0.000 0.984 322 F HN 0.226 nan 8.300 nan 0.000 0.472 323 W N 0.516 121.750 121.300 -0.111 0.000 2.525 323 W HA -0.005 4.655 4.660 -0.000 0.000 0.259 323 W C 1.711 178.299 176.519 0.114 0.000 1.253 323 W CA 0.373 57.569 57.345 -0.248 0.000 1.262 323 W CB -0.493 28.902 29.460 -0.108 0.000 1.122 323 W HN 0.011 nan 8.180 nan 0.000 0.607 324 L N 0.320 121.710 121.223 0.278 0.000 2.591 324 L HA 0.280 4.620 4.340 -0.000 0.000 0.228 324 L C 1.953 178.927 176.870 0.173 0.000 1.133 324 L CA 0.599 55.592 54.840 0.255 0.000 0.880 324 L CB -0.868 41.302 42.059 0.186 0.000 1.033 324 L HN 0.227 nan 8.230 nan 0.000 0.450 325 G N 0.473 109.356 108.800 0.138 0.000 2.155 325 G HA2 -0.318 3.641 3.960 -0.000 0.000 0.257 325 G HA3 -0.318 3.641 3.960 -0.000 0.000 0.257 325 G C 0.751 175.685 174.900 0.057 0.000 0.983 325 G CA 0.800 45.948 45.100 0.080 0.000 0.676 325 G HN 0.521 nan 8.290 nan 0.000 0.528 326 E N -0.423 119.817 120.200 0.068 0.000 2.251 326 E HA 0.097 4.446 4.350 -0.000 0.000 0.194 326 E C 1.369 178.011 176.600 0.072 0.000 0.964 326 E CA 0.878 57.317 56.400 0.065 0.000 0.868 326 E CB 0.104 29.845 29.700 0.068 0.000 0.828 326 E HN 0.850 nan 8.360 nan 0.000 0.481 327 Q N 1.284 121.140 119.800 0.094 0.000 2.345 327 Q HA 0.454 4.794 4.340 -0.000 0.000 0.268 327 Q C -0.547 175.543 176.000 0.151 0.000 1.054 327 Q CA -1.212 54.653 55.803 0.102 0.000 0.835 327 Q CB 1.598 30.392 28.738 0.093 0.000 1.339 327 Q HN -0.051 nan 8.270 nan 0.000 0.447 328 L N -0.019 121.264 121.223 0.100 0.000 2.439 328 L HA 0.689 5.029 4.340 -0.000 0.000 0.261 328 L C -0.587 176.289 176.870 0.010 0.000 1.153 328 L CA -0.612 54.287 54.840 0.098 0.000 0.808 328 L CB 0.692 42.775 42.059 0.039 0.000 1.126 328 L HN 0.481 nan 8.230 nan 0.000 0.460 329 V N 0.444 120.309 119.914 -0.083 0.000 2.604 329 V HA 0.581 4.701 4.120 -0.000 0.000 0.305 329 V C -0.381 175.451 176.094 -0.436 0.000 1.043 329 V CA -0.309 61.742 62.300 -0.415 0.000 0.888 329 V CB 1.631 32.921 31.823 -0.888 0.000 0.995 329 V HN 1.074 nan 8.190 nan 0.000 0.429 330 c N 3.869 122.149 118.600 -0.533 0.000 2.561 330 c HA 0.718 5.288 4.570 -0.000 0.000 0.319 330 c C -0.796 173.002 174.090 -0.487 0.000 1.198 330 c CA -0.908 55.218 56.329 -0.339 0.000 1.665 330 c CB 1.648 44.060 42.510 -0.164 0.000 2.258 330 c HN 0.871 nan 8.230 nan 0.000 0.493 331 W N 1.053 122.372 121.300 0.030 0.000 2.936 331 W HA 0.410 5.070 4.660 -0.000 0.000 0.338 331 W C -0.148 176.377 176.519 0.011 0.000 1.121 331 W CA -0.465 56.890 57.345 0.018 0.000 1.209 331 W CB 1.153 30.616 29.460 0.005 0.000 1.420 331 W HN 0.715 nan 8.180 nan 0.000 0.516 332 Q N 1.665 121.606 119.800 0.235 0.000 2.333 332 Q HA 0.245 4.585 4.340 -0.000 0.000 0.299 332 Q C 0.447 176.527 176.000 0.133 0.000 1.067 332 Q CA 0.190 56.073 55.803 0.134 0.000 0.943 332 Q CB 0.859 29.657 28.738 0.100 0.000 1.233 332 Q HN 0.484 nan 8.270 nan 0.000 0.401 333 A N 3.237 126.111 122.820 0.089 0.000 2.592 333 A HA 0.217 4.537 4.320 -0.000 0.000 0.250 333 A C 1.276 178.907 177.584 0.079 0.000 1.017 333 A CA 0.942 53.025 52.037 0.077 0.000 0.794 333 A CB -1.028 17.997 19.000 0.041 0.000 0.917 333 A HN 1.434 nan 8.150 nan 0.000 0.515 334 G N 1.785 110.643 108.800 0.097 0.000 2.184 334 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.264 334 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.264 334 G C 0.915 175.855 174.900 0.066 0.000 0.975 334 G CA 1.336 46.492 45.100 0.093 0.000 0.642 334 G HN 2.225 nan 8.290 nan 0.000 0.536 335 T N -1.327 113.254 114.554 0.045 0.000 3.145 335 T HA 0.405 4.755 4.350 -0.000 0.000 0.255 335 T C 0.911 175.457 174.700 -0.257 0.000 1.039 335 T CA 0.905 62.986 62.100 -0.032 0.000 0.928 335 T CB 0.171 69.058 68.868 0.031 0.000 1.029 335 T HN 0.389 nan 8.240 nan 0.000 0.554 336 T N 6.026 120.354 114.554 -0.376 0.000 2.800 336 T HA 0.119 4.469 4.350 -0.000 0.000 0.283 336 T C -2.013 172.007 174.700 -1.134 0.000 0.999 336 T CA -0.435 61.024 62.100 -1.068 0.000 1.176 336 T CB 0.593 68.694 68.868 -1.279 0.000 0.973 336 T HN 0.286 nan 8.240 nan 0.000 0.519 337 P HA 0.112 nan 4.420 nan 0.000 0.220 337 P C 0.284 177.405 177.300 -0.297 0.000 1.806 337 P CA -0.418 62.345 63.100 -0.561 0.000 0.976 337 P CB -0.281 31.164 31.700 -0.425 0.000 1.952 338 W N 2.359 123.586 121.300 -0.122 0.000 2.305 338 W HA -0.283 4.376 4.660 -0.000 0.000 0.308 338 W C 2.112 178.691 176.519 0.101 0.000 1.226 338 W CA 1.628 58.961 57.345 -0.020 0.000 1.253 338 W CB -1.511 27.922 29.460 -0.045 0.000 1.146 338 W HN 0.313 nan 8.180 nan 0.000 0.507 339 N N 1.503 120.358 118.700 0.259 0.000 2.453 339 N HA -0.173 4.567 4.740 -0.000 0.000 0.183 339 N C 1.433 177.008 175.510 0.108 0.000 1.041 339 N CA 1.823 54.971 53.050 0.163 0.000 0.900 339 N CB -0.975 37.544 38.487 0.055 0.000 0.961 339 N HN 0.421 nan 8.380 nan 0.000 0.443 340 I N -4.022 116.586 120.570 0.062 0.000 3.059 340 I HA 0.230 4.399 4.170 -0.000 0.000 0.270 340 I C -0.410 175.666 176.117 -0.068 0.000 1.238 340 I CA -0.173 61.096 61.300 -0.052 0.000 1.478 340 I CB -0.244 37.654 38.000 -0.171 0.000 1.097 340 I HN -0.161 nan 8.210 nan 0.000 0.455 341 F N 4.060 124.108 119.950 0.162 0.000 2.384 341 F HA 0.502 5.029 4.527 -0.000 0.000 0.338 341 F C -1.947 174.013 175.800 0.266 0.000 1.103 341 F CA -2.568 55.590 58.000 0.264 0.000 1.157 341 F CB 0.468 39.640 39.000 0.286 0.000 1.167 341 F HN -0.118 nan 8.300 nan 0.000 0.529 342 P HA 0.205 nan 4.420 nan 0.000 0.279 342 P C -0.812 176.732 177.300 0.407 0.000 1.252 342 P CA -0.286 63.023 63.100 0.348 0.000 0.811 342 P CB 1.801 33.653 31.700 0.252 0.000 1.035 343 V N 0.440 120.517 119.914 0.271 0.000 2.953 343 V HA 0.483 4.603 4.120 -0.000 0.000 0.304 343 V C 0.149 176.367 176.094 0.206 0.000 1.073 343 V CA -0.537 61.916 62.300 0.254 0.000 1.064 343 V CB 0.339 32.256 31.823 0.156 0.000 1.047 343 V HN 0.322 nan 8.190 nan 0.000 0.478 344 I N 2.544 123.227 120.570 0.187 0.000 2.436 344 I HA 0.473 4.642 4.170 -0.000 0.000 0.289 344 I C -0.152 175.980 176.117 0.024 0.000 1.010 344 I CA -0.194 61.153 61.300 0.078 0.000 1.098 344 I CB 2.052 40.073 38.000 0.036 0.000 1.266 344 I HN 0.704 nan 8.210 nan 0.000 0.434 345 S N 7.042 122.722 115.700 -0.033 0.000 2.478 345 S HA 0.638 5.108 4.470 -0.000 0.000 0.312 345 S C -0.479 174.024 174.600 -0.162 0.000 1.094 345 S CA -0.616 57.511 58.200 -0.122 0.000 1.081 345 S CB 1.367 64.483 63.200 -0.141 0.000 1.007 345 S HN 0.352 nan 8.310 nan 0.000 0.475 346 L N 3.689 124.746 121.223 -0.277 0.000 2.305 346 L HA 0.489 4.829 4.340 -0.000 0.000 0.284 346 L C -1.301 175.314 176.870 -0.425 0.000 1.013 346 L CA -0.801 53.861 54.840 -0.297 0.000 0.819 346 L CB 0.689 42.556 42.059 -0.321 0.000 1.227 346 L HN 0.605 nan 8.230 nan 0.000 0.417 347 Y N 3.978 124.023 120.300 -0.425 0.000 2.327 347 Y HA 0.482 5.032 4.550 -0.000 0.000 0.336 347 Y C 0.114 175.727 175.900 -0.479 0.000 1.035 347 Y CA -0.339 57.482 58.100 -0.465 0.000 1.165 347 Y CB 1.010 39.241 38.460 -0.381 0.000 1.181 347 Y HN 0.364 nan 8.280 nan 0.000 0.494 348 L N 4.277 125.135 121.223 -0.609 0.000 2.334 348 L HA 0.474 4.814 4.340 -0.000 0.000 0.276 348 L C 0.072 176.715 176.870 -0.378 0.000 1.014 348 L CA -1.065 53.420 54.840 -0.591 0.000 0.815 348 L CB 1.756 43.244 42.059 -0.952 0.000 1.268 348 L HN 0.619 nan 8.230 nan 0.000 0.428 349 M N 1.679 121.212 119.600 -0.111 0.000 2.260 349 M HA 0.168 4.648 4.480 -0.000 0.000 0.348 349 M C 0.478 176.887 176.300 0.181 0.000 1.342 349 M CA 0.391 55.718 55.300 0.046 0.000 1.040 349 M CB 0.594 33.241 32.600 0.077 0.000 1.810 349 M HN 0.723 nan 8.290 nan 0.000 0.453 350 G N 3.332 112.294 108.800 0.269 0.000 2.535 350 G HA2 0.242 4.202 3.960 -0.000 0.000 0.303 350 G HA3 0.242 4.202 3.960 -0.000 0.000 0.303 350 G C 0.016 175.088 174.900 0.287 0.000 1.237 350 G CA -0.454 44.901 45.100 0.425 0.000 0.986 350 G HN 0.891 nan 8.290 nan 0.000 0.494 351 E N -1.429 118.929 120.200 0.263 0.000 2.371 351 E HA 0.025 4.375 4.350 -0.000 0.000 0.194 351 E C 0.375 177.048 176.600 0.121 0.000 1.012 351 E CA 0.132 56.628 56.400 0.160 0.000 0.860 351 E CB 0.424 30.188 29.700 0.108 0.000 0.811 351 E HN 0.078 nan 8.360 nan 0.000 0.502 352 V N 2.241 122.242 119.914 0.144 0.000 2.509 352 V HA 0.057 4.176 4.120 -0.000 0.000 0.284 352 V C 0.437 176.597 176.094 0.110 0.000 1.047 352 V CA -0.453 61.914 62.300 0.111 0.000 0.952 352 V CB 1.538 33.431 31.823 0.117 0.000 0.988 352 V HN 0.064 nan 8.190 nan 0.000 0.469 353 T N 5.615 120.218 114.554 0.081 0.000 2.891 353 T HA -0.028 4.322 4.350 -0.000 0.000 0.296 353 T C 0.997 175.745 174.700 0.080 0.000 1.025 353 T CA 0.519 62.662 62.100 0.072 0.000 1.149 353 T CB -0.313 68.587 68.868 0.052 0.000 1.007 353 T HN 0.871 nan 8.240 nan 0.000 0.528 354 N N 0.796 119.543 118.700 0.079 0.000 2.741 354 N HA -0.178 4.562 4.740 -0.000 0.000 0.251 354 N C -0.100 175.473 175.510 0.106 0.000 1.112 354 N CA 0.986 54.084 53.050 0.079 0.000 0.750 354 N CB -0.739 37.785 38.487 0.062 0.000 1.119 354 N HN 0.840 nan 8.380 nan 0.000 0.561 355 Q N 0.582 120.462 119.800 0.135 0.000 2.353 355 Q HA 0.569 4.909 4.340 -0.000 0.000 0.268 355 Q C -0.553 175.580 176.000 0.223 0.000 1.045 355 Q CA -0.520 55.392 55.803 0.181 0.000 0.811 355 Q CB 1.465 30.321 28.738 0.197 0.000 1.305 355 Q HN 0.297 nan 8.270 nan 0.000 0.447 356 S N 2.398 118.252 115.700 0.256 0.000 2.671 356 S HA 0.871 5.341 4.470 -0.000 0.000 0.299 356 S C -0.820 173.978 174.600 0.330 0.000 1.116 356 S CA -0.733 57.614 58.200 0.246 0.000 0.912 356 S CB 1.138 64.442 63.200 0.174 0.000 1.130 356 S HN 0.596 nan 8.310 nan 0.000 0.501 357 F N -1.347 118.629 119.950 0.044 0.000 2.664 357 F HA 0.880 5.407 4.527 -0.000 0.000 0.317 357 F C -0.655 174.950 175.800 -0.325 0.000 1.108 357 F CA -1.339 56.540 58.000 -0.201 0.000 0.957 357 F CB 1.404 40.047 39.000 -0.596 0.000 1.365 357 F HN 0.930 nan 8.300 nan 0.000 0.475 358 R N 1.914 122.175 120.500 -0.397 0.000 2.807 358 R HA 0.843 5.183 4.340 -0.000 0.000 0.276 358 R C -1.494 174.522 176.300 -0.473 0.000 0.979 358 R CA -0.956 54.667 56.100 -0.796 0.000 0.928 358 R CB 2.514 31.973 30.300 -1.401 0.000 1.191 358 R HN 0.988 nan 8.270 nan 0.000 0.471 359 I N -0.856 119.383 120.570 -0.551 0.000 2.433 359 I HA 0.530 4.699 4.170 -0.000 0.000 0.292 359 I C -1.087 174.899 176.117 -0.218 0.000 1.001 359 I CA -0.739 60.294 61.300 -0.445 0.000 1.119 359 I CB 2.541 39.960 38.000 -0.968 0.000 1.289 359 I HN 0.511 nan 8.210 nan 0.000 0.438 360 T N 7.418 122.000 114.554 0.047 0.000 2.812 360 T HA 0.624 4.974 4.350 -0.000 0.000 0.282 360 T C -0.102 174.721 174.700 0.206 0.000 0.990 360 T CA -0.456 61.690 62.100 0.076 0.000 0.960 360 T CB 1.473 70.353 68.868 0.020 0.000 0.948 360 T HN 0.646 nan 8.240 nan 0.000 0.438 361 I N 0.819 121.501 120.570 0.186 0.000 2.750 361 I HA 0.721 4.891 4.170 -0.000 0.000 0.308 361 I C -0.929 175.291 176.117 0.172 0.000 1.016 361 I CA -1.357 60.045 61.300 0.170 0.000 1.098 361 I CB 1.322 39.458 38.000 0.227 0.000 1.279 361 I HN 0.412 nan 8.210 nan 0.000 0.454 362 L N 3.392 124.665 121.223 0.084 0.000 2.365 362 L HA 0.512 4.852 4.340 -0.000 0.000 0.267 362 L C -1.477 175.281 176.870 -0.187 0.000 1.033 362 L CA -1.716 53.141 54.840 0.028 0.000 0.802 362 L CB 1.469 43.501 42.059 -0.045 0.000 1.267 362 L HN 0.466 nan 8.230 nan 0.000 0.457 363 P HA -0.154 nan 4.420 nan 0.000 0.225 363 P C 0.759 177.759 177.300 -0.500 0.000 1.148 363 P CA 1.081 63.599 63.100 -0.969 0.000 0.779 363 P CB 0.360 31.814 31.700 -0.410 0.000 0.780 364 Q N -0.369 119.158 119.800 -0.455 0.000 2.364 364 Q HA -0.147 4.193 4.340 -0.000 0.000 0.209 364 Q C 2.125 177.991 176.000 -0.224 0.000 0.977 364 Q CA 1.473 56.952 55.803 -0.540 0.000 0.885 364 Q CB -0.440 27.844 28.738 -0.756 0.000 0.941 364 Q HN 0.325 nan 8.270 nan 0.000 0.464 365 Q N -1.669 118.027 119.800 -0.172 0.000 2.200 365 Q HA -0.013 4.326 4.340 -0.000 0.000 0.197 365 Q C 1.262 177.281 176.000 0.033 0.000 0.953 365 Q CA 0.940 56.722 55.803 -0.035 0.000 0.851 365 Q CB -0.094 28.658 28.738 0.023 0.000 0.938 365 Q HN 0.686 nan 8.270 nan 0.000 0.488 366 Y N -1.197 119.126 120.300 0.038 0.000 2.529 366 Y HA 0.388 4.938 4.550 -0.000 0.000 0.290 366 Y C -0.183 175.727 175.900 0.016 0.000 1.177 366 Y CA -0.271 57.831 58.100 0.003 0.000 1.305 366 Y CB -0.140 38.310 38.460 -0.017 0.000 1.047 366 Y HN -0.165 nan 8.280 nan 0.000 0.522 367 L N 3.015 124.224 121.223 -0.022 0.000 2.276 367 L HA 0.441 4.781 4.340 -0.000 0.000 0.286 367 L C -0.007 177.015 176.870 0.254 0.000 1.024 367 L CA -0.713 54.185 54.840 0.097 0.000 0.826 367 L CB 1.372 43.330 42.059 -0.169 0.000 1.211 367 L HN 0.088 nan 8.230 nan 0.000 0.422 368 R N 5.052 125.714 120.500 0.270 0.000 2.234 368 R HA 0.347 4.687 4.340 -0.000 0.000 0.324 368 R C -2.452 174.015 176.300 0.278 0.000 1.054 368 R CA -1.468 54.773 56.100 0.235 0.000 0.912 368 R CB 1.007 31.387 30.300 0.133 0.000 1.030 368 R HN 0.225 nan 8.270 nan 0.000 0.455 369 P HA -0.061 nan 4.420 nan 0.000 0.267 369 P C -1.255 176.028 177.300 -0.027 0.000 1.205 369 P CA 0.014 63.120 63.100 0.010 0.000 0.765 369 P CB 0.922 32.647 31.700 0.041 0.000 0.828 370 V N 0.396 120.253 119.914 -0.095 0.000 2.925 370 V HA 0.597 4.717 4.120 -0.000 0.000 0.311 370 V C -0.483 175.570 176.094 -0.068 0.000 1.104 370 V CA -1.366 60.906 62.300 -0.047 0.000 0.954 370 V CB 2.192 34.010 31.823 -0.008 0.000 1.022 370 V HN 0.198 nan 8.190 nan 0.000 0.427 371 E N 2.179 122.356 120.200 -0.037 0.000 2.316 371 E HA 0.254 4.604 4.350 -0.000 0.000 0.275 371 E C -0.302 176.277 176.600 -0.034 0.000 1.029 371 E CA 0.175 56.555 56.400 -0.033 0.000 0.871 371 E CB 0.961 30.651 29.700 -0.017 0.000 1.022 371 E HN 0.933 nan 8.360 nan 0.000 0.418 372 D N 2.698 123.075 120.400 -0.039 0.000 2.455 372 D HA -0.069 4.571 4.640 -0.000 0.000 0.241 372 D C 0.697 176.983 176.300 -0.024 0.000 1.138 372 D CA 0.015 53.993 54.000 -0.036 0.000 0.877 372 D CB 0.972 41.750 40.800 -0.038 0.000 1.187 372 D HN 0.290 nan 8.370 nan 0.000 0.451 373 V N 3.174 123.075 119.914 -0.021 0.000 3.140 373 V HA -0.162 3.958 4.120 -0.000 0.000 0.269 373 V C 1.753 177.838 176.094 -0.015 0.000 1.149 373 V CA 1.995 64.286 62.300 -0.015 0.000 1.162 373 V CB -1.001 30.815 31.823 -0.012 0.000 0.756 373 V HN 0.689 nan 8.190 nan 0.000 0.523 374 A N -1.935 120.874 122.820 -0.017 0.000 2.431 374 A HA 0.271 4.591 4.320 -0.000 0.000 0.239 374 A C 1.397 178.972 177.584 -0.014 0.000 1.230 374 A CA 0.823 52.851 52.037 -0.015 0.000 0.928 374 A CB 0.098 19.089 19.000 -0.016 0.000 1.006 374 A HN 0.430 nan 8.150 nan 0.000 0.520 375 T N 0.747 115.291 114.554 -0.015 0.000 7.714 375 T HA -0.254 4.096 4.350 -0.000 0.000 0.312 375 T C 0.961 175.653 174.700 -0.013 0.000 1.937 375 T CA 1.077 63.169 62.100 -0.013 0.000 2.886 375 T CB -2.534 66.327 68.868 -0.011 0.000 2.426 375 T HN 1.395 nan 8.240 nan 0.000 1.226 376 S N 0.816 116.508 115.700 -0.014 0.000 2.731 376 S HA 0.019 4.489 4.470 -0.000 0.000 0.249 376 S C 1.079 175.674 174.600 -0.009 0.000 1.390 376 S CA 0.090 58.283 58.200 -0.011 0.000 0.964 376 S CB 0.377 63.570 63.200 -0.012 0.000 0.965 376 S HN 0.582 nan 8.310 nan 0.000 0.579 377 Q N 0.061 119.858 119.800 -0.004 0.000 2.360 377 Q HA 0.154 4.494 4.340 -0.000 0.000 0.202 377 Q C -0.666 175.341 176.000 0.011 0.000 0.915 377 Q CA -0.134 55.669 55.803 -0.000 0.000 0.943 377 Q CB -0.043 28.695 28.738 0.000 0.000 1.064 377 Q HN 0.591 nan 8.270 nan 0.000 0.511 378 D N 1.648 122.054 120.400 0.011 0.000 2.362 378 D HA 0.053 4.692 4.640 -0.000 0.000 0.242 378 D C -0.434 175.880 176.300 0.023 0.000 1.132 378 D CA 0.327 54.345 54.000 0.030 0.000 0.907 378 D CB 0.669 41.477 40.800 0.015 0.000 1.195 378 D HN -0.077 nan 8.370 nan 0.000 0.429 379 D N 0.801 121.247 120.400 0.077 0.000 2.317 379 D HA 0.238 4.878 4.640 -0.000 0.000 0.234 379 D C -0.387 175.892 176.300 -0.034 0.000 1.112 379 D CA -0.173 53.843 54.000 0.027 0.000 0.840 379 D CB 0.594 41.505 40.800 0.184 0.000 1.078 379 D HN 0.173 nan 8.370 nan 0.000 0.486 380 c N 2.682 121.087 118.600 -0.324 0.000 2.529 380 c HA 0.695 5.264 4.570 -0.000 0.000 0.329 380 c C -0.660 173.076 174.090 -0.590 0.000 1.194 380 c CA -0.748 55.419 56.329 -0.270 0.000 1.779 380 c CB 0.282 42.709 42.510 -0.139 0.000 2.322 380 c HN 0.548 nan 8.230 nan 0.000 0.500 381 Y N -0.270 120.082 120.300 0.087 0.000 2.597 381 Y HA 0.533 5.083 4.550 -0.000 0.000 0.340 381 Y C -0.122 175.875 175.900 0.163 0.000 1.097 381 Y CA -0.997 57.183 58.100 0.134 0.000 1.037 381 Y CB 1.253 39.818 38.460 0.175 0.000 1.305 381 Y HN 0.447 nan 8.280 nan 0.000 0.463 382 K N 1.138 121.730 120.400 0.321 0.000 2.203 382 K HA 0.406 4.726 4.320 -0.000 0.000 0.251 382 K C -1.453 175.284 176.600 0.228 0.000 0.944 382 K CA -0.955 55.478 56.287 0.243 0.000 0.829 382 K CB 1.984 34.562 32.500 0.130 0.000 1.125 382 K HN 0.526 nan 8.250 nan 0.000 0.430 383 F N 1.946 121.775 119.950 -0.202 0.000 2.502 383 F HA 0.154 4.681 4.527 -0.000 0.000 0.371 383 F C 0.449 176.210 175.800 -0.065 0.000 1.083 383 F CA -0.537 57.272 58.000 -0.318 0.000 1.174 383 F CB 0.485 38.899 39.000 -0.977 0.000 1.096 383 F HN 0.626 nan 8.300 nan 0.000 0.545 384 A N 8.011 130.680 122.820 -0.251 0.000 2.640 384 A HA 0.407 4.727 4.320 -0.000 0.000 0.282 384 A C 0.024 177.413 177.584 -0.325 0.000 1.357 384 A CA -0.228 51.691 52.037 -0.196 0.000 0.946 384 A CB -1.108 17.880 19.000 -0.020 0.000 1.065 384 A HN 0.626 nan 8.150 nan 0.000 0.541 385 I N 1.199 121.348 120.570 -0.702 0.000 2.436 385 I HA 0.386 4.555 4.170 -0.000 0.000 0.289 385 I C -0.083 175.971 176.117 -0.106 0.000 1.010 385 I CA -0.372 60.664 61.300 -0.439 0.000 1.098 385 I CB 2.258 39.899 38.000 -0.598 0.000 1.266 385 I HN 0.306 nan 8.210 nan 0.000 0.434 386 S N 4.429 120.086 115.700 -0.071 0.000 2.627 386 S HA 0.447 4.917 4.470 -0.000 0.000 0.283 386 S C -0.882 173.353 174.600 -0.609 0.000 1.127 386 S CA -0.902 57.104 58.200 -0.323 0.000 0.863 386 S CB 2.036 65.108 63.200 -0.214 0.000 1.121 386 S HN 0.650 nan 8.310 nan 0.000 0.479 387 Q N 0.641 119.802 119.800 -1.066 0.000 2.352 387 Q HA 0.482 4.822 4.340 -0.000 0.000 0.260 387 Q C -0.620 175.198 176.000 -0.304 0.000 0.976 387 Q CA -0.082 55.277 55.803 -0.739 0.000 0.881 387 Q CB 0.830 29.144 28.738 -0.707 0.000 1.235 387 Q HN 0.744 nan 8.270 nan 0.000 0.419 388 S N 0.982 116.579 115.700 -0.172 0.000 2.542 388 S HA 0.404 4.873 4.470 -0.000 0.000 0.293 388 S C -0.057 174.480 174.600 -0.105 0.000 1.089 388 S CA -0.212 57.914 58.200 -0.124 0.000 0.961 388 S CB 1.566 64.701 63.200 -0.108 0.000 1.062 388 S HN 0.719 nan 8.310 nan 0.000 0.483 389 S N 0.972 116.605 115.700 -0.113 0.000 2.559 389 S HA 0.122 4.592 4.470 -0.000 0.000 0.226 389 S C 0.782 175.273 174.600 -0.182 0.000 1.000 389 S CA 0.402 58.530 58.200 -0.120 0.000 0.948 389 S CB -0.076 63.078 63.200 -0.078 0.000 0.870 389 S HN 0.851 nan 8.310 nan 0.000 0.497 390 T N -1.545 112.900 114.554 -0.181 0.000 3.296 390 T HA 0.620 4.970 4.350 -0.000 0.000 0.285 390 T C 0.868 175.424 174.700 -0.241 0.000 1.014 390 T CA 0.086 62.061 62.100 -0.209 0.000 0.920 390 T CB -0.006 68.760 68.868 -0.171 0.000 1.143 390 T HN 1.263 nan 8.240 nan 0.000 0.522 391 G N 1.081 109.735 108.800 -0.242 0.000 2.655 391 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.680 391 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.680 391 G C -0.456 174.375 174.900 -0.116 0.000 1.302 391 G CA -0.674 44.312 45.100 -0.190 0.000 0.872 391 G HN 0.472 nan 8.290 nan 0.000 0.540 392 T N 0.116 114.632 114.554 -0.062 0.000 2.901 392 T HA 0.475 4.825 4.350 -0.000 0.000 0.301 392 T C 0.385 175.050 174.700 -0.058 0.000 1.012 392 T CA 0.217 62.297 62.100 -0.034 0.000 1.135 392 T CB 1.246 70.117 68.868 0.004 0.000 0.936 392 T HN 1.139 nan 8.240 nan 0.000 0.539 393 V N 5.261 125.147 119.914 -0.046 0.000 2.409 393 V HA 0.312 4.432 4.120 -0.000 0.000 0.290 393 V C 0.006 176.101 176.094 0.002 0.000 1.017 393 V CA -0.718 61.559 62.300 -0.038 0.000 0.841 393 V CB 1.414 33.205 31.823 -0.054 0.000 1.003 393 V HN 0.899 nan 8.190 nan 0.000 0.426 394 M N 4.624 124.243 119.600 0.032 0.000 2.497 394 M HA 0.372 4.852 4.480 -0.000 0.000 0.336 394 M C 0.989 177.344 176.300 0.091 0.000 1.378 394 M CA 0.151 55.489 55.300 0.065 0.000 1.375 394 M CB 0.496 33.149 32.600 0.088 0.000 1.337 394 M HN 0.785 nan 8.290 nan 0.000 0.461 395 G N 1.129 109.974 108.800 0.075 0.000 2.535 395 G HA2 0.461 4.421 3.960 -0.000 0.000 0.282 395 G HA3 0.461 4.421 3.960 -0.000 0.000 0.282 395 G C 0.878 175.845 174.900 0.112 0.000 1.350 395 G CA -0.048 45.102 45.100 0.084 0.000 1.039 395 G HN 0.738 nan 8.290 nan 0.000 0.509 396 A N -1.099 121.793 122.820 0.119 0.000 1.940 396 A HA -0.052 4.268 4.320 -0.000 0.000 0.219 396 A C 2.560 180.227 177.584 0.139 0.000 1.176 396 A CA 2.897 55.022 52.037 0.147 0.000 0.631 396 A CB -0.927 18.205 19.000 0.219 0.000 0.814 396 A HN 1.339 nan 8.150 nan 0.000 0.446 397 V N -2.383 117.604 119.914 0.122 0.000 2.759 397 V HA -0.143 3.977 4.120 -0.000 0.000 0.256 397 V C 1.995 178.163 176.094 0.122 0.000 1.080 397 V CA 1.559 63.926 62.300 0.112 0.000 1.101 397 V CB -0.810 31.071 31.823 0.096 0.000 0.698 397 V HN 0.414 nan 8.190 nan 0.000 0.477 398 I N -0.120 120.539 120.570 0.149 0.000 2.400 398 I HA -0.006 4.164 4.170 -0.000 0.000 0.248 398 I C 2.619 178.919 176.117 0.305 0.000 1.109 398 I CA 1.562 62.994 61.300 0.220 0.000 1.425 398 I CB -0.900 37.218 38.000 0.196 0.000 1.094 398 I HN 0.319 nan 8.210 nan 0.000 0.425 399 M N 0.289 120.030 119.600 0.235 0.000 2.279 399 M HA -0.173 4.307 4.480 -0.000 0.000 0.264 399 M C 1.818 178.197 176.300 0.133 0.000 1.062 399 M CA 1.407 56.846 55.300 0.232 0.000 1.099 399 M CB -0.496 32.187 32.600 0.139 0.000 1.394 399 M HN 0.210 nan 8.290 nan 0.000 0.426 400 E N 0.103 120.341 120.200 0.062 0.000 2.333 400 E HA -0.108 4.242 4.350 -0.000 0.000 0.198 400 E C 1.936 178.486 176.600 -0.082 0.000 1.007 400 E CA 0.831 57.224 56.400 -0.012 0.000 0.845 400 E CB -0.189 29.520 29.700 0.016 0.000 0.766 400 E HN 0.628 nan 8.360 nan 0.000 0.507 401 G N -0.171 108.493 108.800 -0.227 0.000 2.939 401 G HA2 0.104 4.064 3.960 -0.000 0.000 0.210 401 G HA3 0.104 4.064 3.960 -0.000 0.000 0.210 401 G C 0.091 174.332 174.900 -1.099 0.000 1.160 401 G CA -0.105 44.580 45.100 -0.692 0.000 0.770 401 G HN -0.010 nan 8.290 nan 0.000 0.543 402 F N -2.105 117.876 119.950 0.051 0.000 2.613 402 F HA 0.469 4.996 4.527 -0.000 0.000 0.314 402 F C -0.942 174.910 175.800 0.086 0.000 1.075 402 F CA -1.758 56.286 58.000 0.072 0.000 0.945 402 F CB 1.497 40.590 39.000 0.155 0.000 1.310 402 F HN -0.099 nan 8.300 nan 0.000 0.467 403 Y N 2.303 122.661 120.300 0.097 0.000 2.350 403 Y HA 0.638 5.188 4.550 -0.000 0.000 0.340 403 Y C -0.970 174.806 175.900 -0.208 0.000 1.006 403 Y CA -1.433 56.635 58.100 -0.053 0.000 1.166 403 Y CB 0.747 39.168 38.460 -0.066 0.000 1.168 403 Y HN 0.298 nan 8.280 nan 0.000 0.502 404 V N 7.465 127.099 119.914 -0.466 0.000 2.409 404 V HA 0.350 4.470 4.120 -0.000 0.000 0.291 404 V C -0.647 174.875 176.094 -0.953 0.000 1.020 404 V CA -1.041 60.765 62.300 -0.822 0.000 0.848 404 V CB 1.368 32.768 31.823 -0.705 0.000 0.990 404 V HN 0.550 nan 8.190 nan 0.000 0.430 405 V N 5.619 124.891 119.914 -1.069 0.000 2.350 405 V HA 0.399 4.518 4.120 -0.000 0.000 0.276 405 V C -0.354 175.221 176.094 -0.865 0.000 1.028 405 V CA -0.260 61.537 62.300 -0.839 0.000 0.860 405 V CB 0.889 32.326 31.823 -0.644 0.000 0.990 405 V HN 0.713 nan 8.190 nan 0.000 0.453 406 F N 2.963 122.385 119.950 -0.880 0.000 2.451 406 F HA 0.274 4.801 4.527 -0.000 0.000 0.356 406 F C 0.786 176.205 175.800 -0.635 0.000 1.178 406 F CA -0.436 56.981 58.000 -0.971 0.000 1.210 406 F CB 0.435 38.317 39.000 -1.863 0.000 1.504 406 F HN 0.431 nan 8.300 nan 0.000 0.598 407 D N 2.937 123.202 120.400 -0.225 0.000 2.517 407 D HA 0.111 4.751 4.640 -0.000 0.000 0.220 407 D C 1.342 177.653 176.300 0.019 0.000 1.158 407 D CA 0.021 53.968 54.000 -0.090 0.000 0.992 407 D CB 0.310 41.072 40.800 -0.063 0.000 1.058 407 D HN 0.429 nan 8.370 nan 0.000 0.516 408 R N 1.772 122.316 120.500 0.074 0.000 2.115 408 R HA -0.064 4.276 4.340 -0.000 0.000 0.230 408 R C 2.093 178.498 176.300 0.175 0.000 1.111 408 R CA 1.335 57.572 56.100 0.227 0.000 0.976 408 R CB -0.028 30.448 30.300 0.293 0.000 0.870 408 R HN 0.363 nan 8.270 nan 0.000 0.445 409 A N 1.170 124.061 122.820 0.119 0.000 1.972 409 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 409 A C 1.745 179.357 177.584 0.046 0.000 1.169 409 A CA 1.253 53.342 52.037 0.087 0.000 0.635 409 A CB -0.160 18.882 19.000 0.069 0.000 0.810 409 A HN 0.218 nan 8.150 nan 0.000 0.446 410 R N -1.567 118.941 120.500 0.014 0.000 2.468 410 R HA 0.203 4.543 4.340 -0.000 0.000 0.280 410 R C 0.090 176.390 176.300 -0.001 0.000 0.963 410 R CA 0.258 56.342 56.100 -0.026 0.000 1.083 410 R CB 0.099 30.334 30.300 -0.109 0.000 1.200 410 R HN 0.479 nan 8.270 nan 0.000 0.541 411 K N 2.095 122.529 120.400 0.057 0.000 3.278 411 K HA -0.238 4.082 4.320 -0.000 0.000 0.270 411 K C -1.102 175.554 176.600 0.094 0.000 0.955 411 K CA 0.827 57.171 56.287 0.094 0.000 0.723 411 K CB -0.669 31.866 32.500 0.059 0.000 1.382 411 K HN 0.443 nan 8.250 nan 0.000 0.461 412 R N 0.014 120.565 120.500 0.085 0.000 2.739 412 R HA 0.617 4.957 4.340 -0.000 0.000 0.271 412 R C -0.864 175.490 176.300 0.089 0.000 1.010 412 R CA -1.164 55.002 56.100 0.110 0.000 0.897 412 R CB 1.136 31.476 30.300 0.066 0.000 1.236 412 R HN 0.085 nan 8.270 nan 0.000 0.466 413 I N 1.241 121.864 120.570 0.088 0.000 2.406 413 I HA 0.439 4.609 4.170 -0.000 0.000 0.290 413 I C 0.116 176.100 176.117 -0.220 0.000 0.999 413 I CA -0.917 60.252 61.300 -0.217 0.000 1.124 413 I CB 2.229 40.029 38.000 -0.335 0.000 1.289 413 I HN 0.873 nan 8.210 nan 0.000 0.441 414 G N 5.315 113.745 108.800 -0.616 0.000 2.389 414 G HA2 0.719 4.679 3.960 -0.000 0.000 0.328 414 G HA3 0.719 4.679 3.960 -0.000 0.000 0.328 414 G C -1.285 173.046 174.900 -0.948 0.000 1.133 414 G CA -0.225 44.253 45.100 -1.037 0.000 0.891 414 G HN 0.335 nan 8.290 nan 0.000 0.485 415 F N 0.388 119.985 119.950 -0.587 0.000 2.540 415 F HA 0.734 5.261 4.527 -0.000 0.000 0.317 415 F C 0.378 176.021 175.800 -0.262 0.000 1.104 415 F CA -0.648 57.133 58.000 -0.365 0.000 0.913 415 F CB 2.721 41.546 39.000 -0.291 0.000 1.170 415 F HN 0.713 nan 8.300 nan 0.000 0.450 416 A N 1.541 124.405 122.820 0.073 0.000 2.572 416 A HA 0.737 5.057 4.320 -0.000 0.000 0.295 416 A C -1.327 176.463 177.584 0.343 0.000 1.072 416 A CA -0.866 51.259 52.037 0.146 0.000 0.691 416 A CB 1.138 20.086 19.000 -0.087 0.000 1.291 416 A HN 0.474 nan 8.150 nan 0.000 0.404 417 V N 1.769 121.860 119.914 0.294 0.000 2.557 417 V HA 0.162 4.281 4.120 -0.000 0.000 0.301 417 V C 1.247 177.414 176.094 0.122 0.000 1.026 417 V CA 0.573 62.945 62.300 0.121 0.000 1.137 417 V CB 1.007 32.841 31.823 0.019 0.000 0.917 417 V HN 0.930 nan 8.190 nan 0.000 0.484 418 S N 4.157 119.859 115.700 0.003 0.000 2.549 418 S HA 0.358 4.828 4.470 -0.000 0.000 0.279 418 S C 1.297 176.000 174.600 0.172 0.000 1.321 418 S CA -0.169 58.093 58.200 0.104 0.000 1.054 418 S CB 1.172 64.401 63.200 0.048 0.000 0.899 418 S HN 1.011 nan 8.310 nan 0.000 0.497 419 A N 3.337 126.210 122.820 0.089 0.000 2.172 419 A HA -0.017 4.302 4.320 -0.000 0.000 0.216 419 A C 1.743 179.348 177.584 0.036 0.000 1.154 419 A CA 1.153 53.220 52.037 0.050 0.000 0.701 419 A CB -1.055 17.932 19.000 -0.021 0.000 0.789 419 A HN 1.243 nan 8.150 nan 0.000 0.465 420 c N -0.956 117.669 118.600 0.041 0.000 2.994 420 c HA 0.397 4.967 4.570 -0.000 0.000 0.284 420 c C 0.688 174.776 174.090 -0.003 0.000 1.404 420 c CA -0.424 55.903 56.329 -0.004 0.000 1.775 420 c CB -1.844 40.652 42.510 -0.024 0.000 2.458 420 c HN 0.649 nan 8.230 nan 0.000 0.593 421 H N 0.378 119.415 119.070 -0.054 0.000 2.629 421 H HA 0.550 5.106 4.556 -0.000 0.000 0.357 421 H C -0.652 174.659 175.328 -0.028 0.000 1.121 421 H CA -0.259 55.737 56.048 -0.086 0.000 1.406 421 H CB 0.825 30.483 29.762 -0.174 0.000 1.456 421 H HN 0.158 nan 8.280 nan 0.000 0.579 422 V N 5.638 125.466 119.914 -0.143 0.000 2.530 422 V HA 0.193 4.312 4.120 -0.000 0.000 0.282 422 V C 0.661 176.594 176.094 -0.268 0.000 1.048 422 V CA -0.058 62.084 62.300 -0.263 0.000 0.997 422 V CB 0.372 32.064 31.823 -0.218 0.000 0.987 422 V HN 1.063 nan 8.190 nan 0.000 0.477 423 H N 2.496 121.327 119.070 -0.399 0.000 2.984 423 H HA 0.678 5.234 4.556 -0.000 0.000 0.277 423 H C -1.493 173.626 175.328 -0.348 0.000 1.502 423 H CA -0.818 55.018 56.048 -0.352 0.000 1.195 423 H CB 1.708 31.318 29.762 -0.253 0.000 1.866 423 H HN 0.636 nan 8.280 nan 0.000 0.594 424 D N -1.344 118.972 120.400 -0.141 0.000 2.687 424 D HA 0.086 4.726 4.640 -0.000 0.000 0.264 424 D C 1.015 177.290 176.300 -0.041 0.000 1.091 424 D CA -0.563 53.334 54.000 -0.171 0.000 1.123 424 D CB 0.945 41.670 40.800 -0.124 0.000 1.407 424 D HN 0.602 nan 8.370 nan 0.000 0.591 425 E N -0.246 119.800 120.200 -0.256 0.000 2.418 425 E HA -0.080 4.270 4.350 -0.000 0.000 0.197 425 E C 0.889 177.224 176.600 -0.440 0.000 1.026 425 E CA 0.816 56.976 56.400 -0.401 0.000 0.862 425 E CB -0.434 28.887 29.700 -0.632 0.000 0.799 425 E HN 0.572 nan 8.360 nan 0.000 0.518 426 F N 0.702 120.688 119.950 0.060 0.000 2.622 426 F HA 0.325 4.852 4.527 -0.000 0.000 0.288 426 F C 1.333 177.162 175.800 0.048 0.000 1.120 426 F CA -0.197 57.834 58.000 0.052 0.000 1.423 426 F CB 0.528 39.561 39.000 0.055 0.000 1.127 426 F HN -0.234 nan 8.300 nan 0.000 0.588 427 R N -0.713 119.906 120.500 0.198 0.000 2.771 427 R HA 0.555 4.895 4.340 -0.000 0.000 0.274 427 R C -0.992 175.352 176.300 0.073 0.000 0.987 427 R CA -0.586 55.590 56.100 0.128 0.000 0.908 427 R CB 2.253 32.635 30.300 0.136 0.000 1.213 427 R HN -0.191 nan 8.270 nan 0.000 0.468 428 T N -0.069 114.507 114.554 0.036 0.000 2.896 428 T HA 0.651 5.000 4.350 -0.000 0.000 0.297 428 T C -0.735 173.977 174.700 0.020 0.000 1.108 428 T CA -0.409 61.706 62.100 0.024 0.000 1.004 428 T CB 1.588 70.402 68.868 -0.091 0.000 1.159 428 T HN 0.673 nan 8.240 nan 0.000 0.499 429 A N 1.744 124.525 122.820 -0.066 0.000 2.386 429 A HA 0.772 5.092 4.320 -0.000 0.000 0.246 429 A C 0.381 177.875 177.584 -0.150 0.000 1.089 429 A CA 0.151 52.040 52.037 -0.246 0.000 0.790 429 A CB -0.341 18.207 19.000 -0.753 0.000 1.042 429 A HN 1.509 nan 8.150 nan 0.000 0.497 430 A N -0.245 122.590 122.820 0.024 0.000 2.594 430 A HA 0.643 4.963 4.320 -0.000 0.000 0.295 430 A C -1.315 176.366 177.584 0.162 0.000 1.071 430 A CA -0.396 51.685 52.037 0.073 0.000 0.685 430 A CB 1.456 20.475 19.000 0.032 0.000 1.285 430 A HN 1.407 nan 8.150 nan 0.000 0.405 431 V N 1.681 121.666 119.914 0.118 0.000 2.447 431 V HA 0.550 4.669 4.120 -0.000 0.000 0.292 431 V C -0.598 175.462 176.094 -0.057 0.000 1.021 431 V CA -0.268 62.064 62.300 0.055 0.000 0.850 431 V CB 1.166 33.090 31.823 0.169 0.000 1.005 431 V HN 0.947 nan 8.190 nan 0.000 0.426 432 E N 2.438 122.499 120.200 -0.231 0.000 2.340 432 E HA 0.854 5.203 4.350 -0.000 0.000 0.273 432 E C -0.099 176.114 176.600 -0.646 0.000 0.891 432 E CA -0.715 55.497 56.400 -0.313 0.000 0.757 432 E CB 2.977 32.635 29.700 -0.071 0.000 1.231 432 E HN 0.865 nan 8.360 nan 0.000 0.439 433 G N 1.510 109.765 108.800 -0.908 0.000 2.495 433 G HA2 0.491 4.450 3.960 -0.000 0.000 0.294 433 G HA3 0.491 4.450 3.960 -0.000 0.000 0.294 433 G C -2.973 171.557 174.900 -0.617 0.000 1.397 433 G CA -0.739 43.649 45.100 -1.187 0.000 0.790 433 G HN 0.382 nan 8.290 nan 0.000 0.486 434 P HA 0.779 nan 4.420 nan 0.000 0.285 434 P C -1.655 175.296 177.300 -0.581 0.000 1.280 434 P CA -0.636 62.248 63.100 -0.360 0.000 0.862 434 P CB 1.850 33.623 31.700 0.121 0.000 1.153 435 F N -0.869 119.102 119.950 0.036 0.000 2.520 435 F HA 0.285 4.812 4.527 -0.000 0.000 0.322 435 F C 0.265 176.103 175.800 0.063 0.000 1.103 435 F CA -1.124 56.913 58.000 0.061 0.000 0.926 435 F CB 1.983 41.051 39.000 0.114 0.000 1.154 435 F HN -0.073 nan 8.300 nan 0.000 0.453 436 V N 2.488 122.528 119.914 0.209 0.000 2.470 436 V HA 0.304 4.424 4.120 -0.000 0.000 0.276 436 V C -0.121 176.043 176.094 0.117 0.000 1.040 436 V CA 0.204 62.585 62.300 0.135 0.000 1.008 436 V CB 0.610 32.487 31.823 0.090 0.000 0.990 436 V HN 0.824 nan 8.190 nan 0.000 0.477 437 T N 6.752 121.364 114.554 0.097 0.000 2.937 437 T HA 0.569 4.919 4.350 -0.000 0.000 0.297 437 T C -0.432 174.295 174.700 0.044 0.000 0.991 437 T CA -0.443 61.689 62.100 0.054 0.000 0.990 437 T CB 1.159 70.059 68.868 0.052 0.000 0.991 437 T HN 0.318 nan 8.240 nan 0.000 0.440 438 L N 2.333 123.571 121.223 0.024 0.000 2.360 438 L HA 0.449 4.789 4.340 -0.000 0.000 0.271 438 L C 0.209 177.089 176.870 0.017 0.000 1.057 438 L CA -0.744 54.109 54.840 0.023 0.000 0.803 438 L CB 0.562 42.630 42.059 0.015 0.000 1.207 438 L HN 0.672 nan 8.230 nan 0.000 0.445 439 D N 1.437 121.849 120.400 0.020 0.000 2.751 439 D HA -0.227 4.413 4.640 -0.000 0.000 0.233 439 D C 1.109 177.422 176.300 0.021 0.000 1.149 439 D CA 0.856 54.866 54.000 0.017 0.000 0.682 439 D CB -0.628 40.176 40.800 0.007 0.000 1.068 439 D HN 0.593 nan 8.370 nan 0.000 0.429 440 M N -0.446 119.173 119.600 0.032 0.000 2.358 440 M HA -0.144 4.336 4.480 -0.000 0.000 0.264 440 M C 1.881 178.208 176.300 0.045 0.000 1.064 440 M CA 1.324 56.648 55.300 0.040 0.000 1.093 440 M CB -0.137 32.493 32.600 0.051 0.000 1.401 440 M HN 0.080 nan 8.290 nan 0.000 0.440 441 E N 0.398 120.621 120.200 0.039 0.000 2.274 441 E HA -0.138 4.211 4.350 -0.000 0.000 0.194 441 E C 1.044 177.665 176.600 0.035 0.000 0.996 441 E CA 0.580 57.004 56.400 0.040 0.000 0.840 441 E CB -0.041 29.678 29.700 0.031 0.000 0.772 441 E HN 0.503 nan 8.360 nan 0.000 0.491 442 D N 0.090 120.506 120.400 0.027 0.000 2.348 442 D HA -0.065 4.575 4.640 -0.000 0.000 0.216 442 D C 1.419 177.739 176.300 0.033 0.000 0.970 442 D CA 0.472 54.484 54.000 0.020 0.000 0.889 442 D CB -0.055 40.749 40.800 0.006 0.000 0.912 442 D HN 0.234 nan 8.370 nan 0.000 0.524 443 c N 0.836 119.463 118.600 0.046 0.000 2.481 443 c HA 0.185 4.755 4.570 -0.000 0.000 0.275 443 c C 1.657 175.809 174.090 0.104 0.000 1.419 443 c CA -0.324 56.042 56.329 0.063 0.000 1.773 443 c CB -0.940 41.613 42.510 0.072 0.000 1.862 443 c HN 0.205 nan 8.230 nan 0.000 0.530 444 G N -0.996 107.866 108.800 0.104 0.000 2.432 444 G HA2 0.387 4.347 3.960 -0.000 0.000 0.257 444 G HA3 0.387 4.347 3.960 -0.000 0.000 0.257 444 G C -1.025 173.981 174.900 0.176 0.000 1.238 444 G CA 0.030 45.215 45.100 0.141 0.000 0.838 444 G HN 0.399 nan 8.290 nan 0.000 0.547 445 Y N 2.338 122.699 120.300 0.102 0.000 2.323 445 Y HA 0.394 4.944 4.550 -0.000 0.000 0.331 445 Y C 0.281 176.239 175.900 0.096 0.000 1.092 445 Y CA -0.871 57.298 58.100 0.114 0.000 1.150 445 Y CB 0.927 39.500 38.460 0.188 0.000 1.200 445 Y HN 0.487 nan 8.280 nan 0.000 0.472 446 N N 0.000 118.320 118.700 -0.633 0.000 1.763 446 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 446 N CA 0.000 52.780 53.050 -0.450 0.000 0.885 446 N CB 0.000 38.335 38.487 -0.253 0.000 1.341 446 N HN 0.000 nan 8.380 nan 0.000 0.667