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 2qmd_1_A DATA FIRST_RESID 58 DATA SEQUENCE GSFVEMVDNL RGKSGQGYYV EMTVGSPPQT LNILVDTGSS NFAVGAAPHP DATA SEQUENCE FLHRYYQRQL SSTYRDLRKG VYVPYTQGKW EGELGTDLVS IPHGPNVTVR DATA SEQUENCE ANIAAITESD KFFINGSNWE GILGLAYAEI ARPDDSLEPF FDSLVKQTHV DATA SEQUENCE PNLFSLQLcG AGFPLNQSEV LASVGGSMII GGIDHSLYTG SLWYTPIRRE DATA SEQUENCE WYYEVIIVRV EINGQDLKMD cKEYNYDKSI VDSGTTNLRL PKKVFEAAVK DATA SEQUENCE SIKAASSTEK FPDGFWLGEQ LVcWQAGTTP WNIFPVISLY LMGEVTNQSF DATA SEQUENCE RITILPQQYL RPVEDVATSQ DDcYKFAISQ SSTGTVMGAV IMEGFYVVFD DATA SEQUENCE RARKRIGFAV SAcHVHDEFR TAAVEGPFVT LDMEDcGYNI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 58 G HA2 0.000 nan 3.960 nan 0.000 0.244 58 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 58 G C 0.000 174.930 174.900 0.050 0.000 0.946 58 G CA 0.000 45.147 45.100 0.078 0.000 0.502 59 S N 0.968 116.695 115.700 0.044 0.000 2.556 59 S HA 0.245 4.720 4.470 0.008 0.000 0.216 59 S C 0.162 174.485 174.600 -0.461 0.000 0.970 59 S CA 0.048 58.125 58.200 -0.204 0.000 0.912 59 S CB -0.114 62.907 63.200 -0.298 0.000 0.790 59 S HN 0.475 nan 8.310 nan 0.000 0.504 60 F N 0.359 120.336 119.950 0.045 0.000 2.739 60 F HA 0.333 4.865 4.527 0.008 0.000 0.345 60 F C 1.154 176.980 175.800 0.043 0.000 1.373 60 F CA -0.535 57.496 58.000 0.051 0.000 1.160 60 F CB -0.015 39.024 39.000 0.066 0.000 1.137 60 F HN -0.130 nan 8.300 nan 0.000 0.524 61 V N -0.102 119.881 119.914 0.114 0.000 2.546 61 V HA -0.311 3.814 4.120 0.008 0.000 0.254 61 V C 2.353 178.509 176.094 0.103 0.000 1.076 61 V CA 2.278 64.630 62.300 0.086 0.000 1.087 61 V CB -0.336 31.512 31.823 0.041 0.000 0.674 61 V HN 0.615 nan 8.190 nan 0.000 0.470 62 E N -0.453 119.823 120.200 0.127 0.000 2.268 62 E HA -0.148 4.207 4.350 0.008 0.000 0.195 62 E C 2.046 178.746 176.600 0.167 0.000 0.995 62 E CA 0.979 57.463 56.400 0.141 0.000 0.836 62 E CB 0.005 29.784 29.700 0.131 0.000 0.763 62 E HN 0.607 nan 8.360 nan 0.000 0.491 63 M N 0.072 119.777 119.600 0.175 0.000 2.414 63 M HA 0.118 4.603 4.480 0.008 0.000 0.251 63 M C 0.197 176.557 176.300 0.100 0.000 1.116 63 M CA -0.169 55.221 55.300 0.150 0.000 1.056 63 M CB 1.301 33.991 32.600 0.151 0.000 1.388 63 M HN -0.178 nan 8.290 nan 0.000 0.487 64 V N 2.910 122.881 119.914 0.094 0.000 2.673 64 V HA -0.093 4.032 4.120 0.008 0.000 0.303 64 V C 0.185 176.284 176.094 0.007 0.000 1.046 64 V CA 0.714 63.041 62.300 0.046 0.000 1.126 64 V CB 0.199 32.047 31.823 0.040 0.000 0.934 64 V HN 0.558 nan 8.190 nan 0.000 0.487 65 D N 2.700 123.091 120.400 -0.014 0.000 2.981 65 D HA -0.170 4.475 4.640 0.008 0.000 0.223 65 D C 0.886 177.145 176.300 -0.069 0.000 1.151 65 D CA 1.224 55.200 54.000 -0.041 0.000 0.827 65 D CB -1.184 39.588 40.800 -0.045 0.000 1.101 65 D HN 0.917 nan 8.370 nan 0.000 0.426 66 N N 0.104 118.778 118.700 -0.044 0.000 2.398 66 N HA -0.017 4.728 4.740 0.008 0.000 0.188 66 N C 0.458 175.938 175.510 -0.050 0.000 1.122 66 N CA 0.191 53.211 53.050 -0.049 0.000 0.866 66 N CB 0.159 38.676 38.487 0.050 0.000 0.970 66 N HN 0.346 nan 8.380 nan 0.000 0.462 67 L N 0.172 121.357 121.223 -0.064 0.000 2.344 67 L HA 0.537 4.882 4.340 0.008 0.000 0.272 67 L C 0.370 177.143 176.870 -0.161 0.000 1.035 67 L CA -0.846 53.935 54.840 -0.098 0.000 0.807 67 L CB 1.436 43.473 42.059 -0.037 0.000 1.237 67 L HN -0.060 nan 8.230 nan 0.000 0.442 68 R N 0.255 120.518 120.500 -0.396 0.000 2.836 68 R HA 0.831 5.176 4.340 0.008 0.000 0.269 68 R C -0.483 175.456 176.300 -0.603 0.000 1.010 68 R CA -0.505 55.299 56.100 -0.494 0.000 0.930 68 R CB 2.289 32.269 30.300 -0.534 0.000 1.218 68 R HN 0.859 nan 8.270 nan 0.000 0.473 69 G N 0.903 109.504 108.800 -0.332 0.000 2.318 69 G HA2 0.013 3.978 3.960 0.008 0.000 0.367 69 G HA3 0.013 3.978 3.960 0.008 0.000 0.367 69 G C -1.788 172.767 174.900 -0.574 0.000 1.260 69 G CA -0.522 44.376 45.100 -0.337 0.000 1.055 69 G HN 0.692 nan 8.290 nan 0.000 0.484 70 K N -2.280 117.637 120.400 -0.806 0.000 2.579 70 K HA 0.695 5.020 4.320 0.008 0.000 0.284 70 K C 1.212 177.503 176.600 -0.515 0.000 0.990 70 K CA 0.088 56.008 56.287 -0.612 0.000 0.880 70 K CB 1.256 33.626 32.500 -0.217 0.000 1.488 70 K HN 1.303 nan 8.250 nan 0.000 0.425 71 S N 0.072 115.704 115.700 -0.114 0.000 2.383 71 S HA -0.149 4.326 4.470 0.008 0.000 0.229 71 S C 1.876 176.486 174.600 0.015 0.000 1.030 71 S CA 1.393 59.634 58.200 0.068 0.000 1.002 71 S CB -0.919 62.370 63.200 0.149 0.000 0.829 71 S HN 0.825 nan 8.310 nan 0.000 0.467 72 G N 0.468 109.262 108.800 -0.009 0.000 2.471 72 G HA2 0.006 3.970 3.960 0.008 0.000 0.219 72 G HA3 0.006 3.970 3.960 0.008 0.000 0.219 72 G C 1.367 176.273 174.900 0.011 0.000 1.125 72 G CA 0.484 45.587 45.100 0.005 0.000 0.775 72 G HN 0.660 nan 8.290 nan 0.000 0.548 73 Q N -0.995 118.806 119.800 0.002 0.000 2.164 73 Q HA 0.386 4.731 4.340 0.008 0.000 0.226 73 Q C 0.684 176.823 176.000 0.231 0.000 0.813 73 Q CA 0.147 56.000 55.803 0.083 0.000 0.978 73 Q CB 1.799 30.558 28.738 0.034 0.000 1.149 73 Q HN 0.431 nan 8.270 nan 0.000 0.489 74 G N 0.794 109.626 108.800 0.055 0.000 2.663 74 G HA2 -0.223 3.741 3.960 0.008 0.000 0.686 74 G HA3 -0.223 3.741 3.960 0.008 0.000 0.686 74 G C -1.348 173.487 174.900 -0.109 0.000 1.246 74 G CA -0.978 44.137 45.100 0.025 0.000 0.795 74 G HN 0.127 nan 8.290 nan 0.000 0.627 75 Y N 0.425 120.735 120.300 0.017 0.000 2.330 75 Y HA 0.655 5.209 4.550 0.008 0.000 0.336 75 Y C 0.758 176.637 175.900 -0.035 0.000 1.036 75 Y CA -0.139 57.939 58.100 -0.036 0.000 1.125 75 Y CB 1.594 40.009 38.460 -0.076 0.000 1.194 75 Y HN 0.781 nan 8.280 nan 0.000 0.469 76 Y N 0.401 120.741 120.300 0.066 0.000 2.570 76 Y HA 0.830 5.385 4.550 0.008 0.000 0.345 76 Y C -1.655 174.267 175.900 0.038 0.000 1.014 76 Y CA -1.715 56.385 58.100 0.000 0.000 1.063 76 Y CB 1.019 39.505 38.460 0.045 0.000 1.272 76 Y HN 0.397 nan 8.280 nan 0.000 0.477 77 V N 1.832 121.856 119.914 0.183 0.000 2.769 77 V HA 0.386 4.510 4.120 0.008 0.000 0.312 77 V C -0.715 175.489 176.094 0.182 0.000 1.061 77 V CA -0.843 61.525 62.300 0.113 0.000 0.931 77 V CB 1.767 33.601 31.823 0.018 0.000 1.010 77 V HN 0.989 nan 8.190 nan 0.000 0.433 78 E N 5.317 125.626 120.200 0.183 0.000 2.338 78 E HA 0.478 4.833 4.350 0.008 0.000 0.272 78 E C -0.829 175.817 176.600 0.076 0.000 1.029 78 E CA -0.212 56.287 56.400 0.165 0.000 0.872 78 E CB 0.882 30.704 29.700 0.202 0.000 1.015 78 E HN 0.683 nan 8.360 nan 0.000 0.417 79 M N 1.931 121.559 119.600 0.046 0.000 2.631 79 M HA 0.339 4.823 4.480 0.008 0.000 0.288 79 M C -0.735 175.570 176.300 0.007 0.000 1.260 79 M CA -0.937 54.359 55.300 -0.006 0.000 0.842 79 M CB 2.523 35.091 32.600 -0.054 0.000 1.743 79 M HN 0.566 nan 8.290 nan 0.000 0.461 80 T N -0.438 114.115 114.554 -0.003 0.000 2.893 80 T HA 0.829 5.184 4.350 0.008 0.000 0.291 80 T C -0.744 173.959 174.700 0.004 0.000 1.028 80 T CA -0.812 61.289 62.100 0.003 0.000 0.995 80 T CB 1.637 70.509 68.868 0.006 0.000 1.051 80 T HN 0.710 nan 8.240 nan 0.000 0.470 81 V N -1.110 118.790 119.914 -0.023 0.000 2.789 81 V HA 0.985 5.110 4.120 0.008 0.000 0.311 81 V C 0.411 176.515 176.094 0.017 0.000 1.073 81 V CA 0.164 62.428 62.300 -0.061 0.000 0.921 81 V CB 0.653 32.281 31.823 -0.325 0.000 1.009 81 V HN 2.065 nan 8.190 nan 0.000 0.426 82 G N 3.076 111.927 108.800 0.086 0.000 2.757 82 G HA2 0.135 4.099 3.960 0.008 0.000 0.638 82 G HA3 0.135 4.099 3.960 0.008 0.000 0.638 82 G C -0.388 174.578 174.900 0.109 0.000 1.344 82 G CA -0.285 44.913 45.100 0.162 0.000 0.855 82 G HN 1.841 nan 8.290 nan 0.000 0.537 83 S N 2.404 118.170 115.700 0.110 0.000 2.779 83 S HA 0.685 5.160 4.470 0.008 0.000 0.293 83 S C -2.129 172.510 174.600 0.064 0.000 1.150 83 S CA -0.448 57.797 58.200 0.074 0.000 1.057 83 S CB 2.773 66.014 63.200 0.069 0.000 1.021 83 S HN 0.826 nan 8.310 nan 0.000 0.485 84 P HA 0.240 nan 4.420 nan 0.000 0.272 84 P C -2.768 174.559 177.300 0.045 0.000 1.230 84 P CA -1.461 61.662 63.100 0.038 0.000 0.788 84 P CB -0.429 31.286 31.700 0.026 0.000 0.949 85 P HA 0.021 nan 4.420 nan 0.000 0.264 85 P C -0.667 176.650 177.300 0.029 0.000 1.193 85 P CA 0.587 63.707 63.100 0.034 0.000 0.763 85 P CB 0.466 32.180 31.700 0.023 0.000 0.810 86 Q N 1.762 121.583 119.800 0.034 0.000 2.347 86 Q HA 0.279 4.624 4.340 0.008 0.000 0.262 86 Q C -0.097 175.907 176.000 0.006 0.000 0.980 86 Q CA -0.492 55.325 55.803 0.025 0.000 0.867 86 Q CB 1.194 29.968 28.738 0.062 0.000 1.242 86 Q HN 0.392 nan 8.270 nan 0.000 0.453 87 T N 3.916 118.473 114.554 0.005 0.000 2.851 87 T HA 0.440 4.795 4.350 0.008 0.000 0.298 87 T C -0.190 174.509 174.700 -0.001 0.000 0.977 87 T CA -0.044 62.062 62.100 0.010 0.000 1.126 87 T CB 0.223 69.105 68.868 0.024 0.000 0.916 87 T HN 0.338 nan 8.240 nan 0.000 0.529 88 L N 3.335 124.563 121.223 0.008 0.000 2.445 88 L HA 0.470 4.815 4.340 0.008 0.000 0.262 88 L C -0.399 176.495 176.870 0.040 0.000 0.974 88 L CA -1.256 53.584 54.840 -0.001 0.000 0.822 88 L CB 2.101 44.154 42.059 -0.012 0.000 1.339 88 L HN 0.450 nan 8.230 nan 0.000 0.409 89 N N 3.044 121.758 118.700 0.024 0.000 2.472 89 N HA 0.498 5.243 4.740 0.008 0.000 0.277 89 N C -0.970 174.606 175.510 0.110 0.000 1.081 89 N CA -0.297 52.793 53.050 0.067 0.000 0.973 89 N CB 1.878 40.274 38.487 -0.151 0.000 1.105 89 N HN 0.307 nan 8.380 nan 0.000 0.470 90 I N 2.651 123.313 120.570 0.152 0.000 2.447 90 I HA 0.193 4.368 4.170 0.008 0.000 0.287 90 I C 0.036 176.136 176.117 -0.028 0.000 1.023 90 I CA -0.936 60.415 61.300 0.085 0.000 1.083 90 I CB 1.430 39.483 38.000 0.088 0.000 1.245 90 I HN 0.283 nan 8.210 nan 0.000 0.434 91 L N 7.913 128.938 121.223 -0.330 0.000 2.559 91 L HA 0.079 4.424 4.340 0.008 0.000 0.274 91 L C -0.137 176.552 176.870 -0.302 0.000 1.205 91 L CA 0.536 55.013 54.840 -0.605 0.000 0.907 91 L CB 0.519 41.765 42.059 -1.355 0.000 1.153 91 L HN 0.334 nan 8.230 nan 0.000 0.490 92 V N 5.374 125.171 119.914 -0.196 0.000 2.405 92 V HA 0.208 4.333 4.120 0.008 0.000 0.264 92 V C -0.190 175.806 176.094 -0.162 0.000 1.048 92 V CA -0.270 61.928 62.300 -0.170 0.000 0.966 92 V CB 0.824 32.568 31.823 -0.132 0.000 1.015 92 V HN 0.793 nan 8.190 nan 0.000 0.477 93 D N 3.357 123.664 120.400 -0.155 0.000 2.440 93 D HA 0.222 4.866 4.640 0.008 0.000 0.252 93 D C 1.122 177.391 176.300 -0.053 0.000 1.180 93 D CA -0.227 53.718 54.000 -0.091 0.000 0.894 93 D CB 1.692 42.450 40.800 -0.069 0.000 1.111 93 D HN 0.582 nan 8.370 nan 0.000 0.544 94 T N -0.157 114.371 114.554 -0.044 0.000 3.160 94 T HA 0.128 4.483 4.350 0.008 0.000 0.257 94 T C 1.499 176.330 174.700 0.220 0.000 1.147 94 T CA 0.313 62.437 62.100 0.040 0.000 1.064 94 T CB 0.166 68.961 68.868 -0.121 0.000 0.949 94 T HN 0.295 nan 8.240 nan 0.000 0.526 95 G N 0.770 109.666 108.800 0.160 0.000 3.189 95 G HA2 0.446 4.411 3.960 0.008 0.000 0.225 95 G HA3 0.446 4.411 3.960 0.008 0.000 0.225 95 G C 0.307 175.348 174.900 0.235 0.000 1.159 95 G CA 0.118 45.354 45.100 0.226 0.000 0.763 95 G HN 0.768 nan 8.290 nan 0.000 0.549 96 S N -2.049 113.745 115.700 0.156 0.000 2.688 96 S HA 0.640 5.114 4.470 0.008 0.000 0.275 96 S C -0.071 174.575 174.600 0.077 0.000 1.175 96 S CA -0.270 58.015 58.200 0.142 0.000 0.818 96 S CB 1.717 65.118 63.200 0.336 0.000 1.157 96 S HN -0.072 nan 8.310 nan 0.000 0.482 97 S N 0.114 115.858 115.700 0.074 0.000 2.900 97 S HA 0.385 4.860 4.470 0.008 0.000 0.253 97 S C -0.629 174.054 174.600 0.139 0.000 1.029 97 S CA -0.435 57.806 58.200 0.068 0.000 1.096 97 S CB -0.338 62.870 63.200 0.013 0.000 1.067 97 S HN 0.670 nan 8.310 nan 0.000 0.610 98 N N 1.319 120.143 118.700 0.205 0.000 2.430 98 N HA 0.456 5.201 4.740 0.008 0.000 0.292 98 N C -1.260 174.460 175.510 0.349 0.000 1.051 98 N CA -0.407 52.814 53.050 0.285 0.000 0.917 98 N CB 1.024 39.727 38.487 0.359 0.000 1.164 98 N HN 0.281 nan 8.380 nan 0.000 0.484 99 F N 2.020 122.050 119.950 0.133 0.000 2.391 99 F HA 0.673 5.205 4.527 0.008 0.000 0.359 99 F C -0.412 175.393 175.800 0.008 0.000 1.122 99 F CA -0.645 57.385 58.000 0.050 0.000 1.120 99 F CB 0.388 39.413 39.000 0.042 0.000 1.142 99 F HN 0.468 nan 8.300 nan 0.000 0.483 100 A N 5.821 128.465 122.820 -0.293 0.000 2.486 100 A HA 0.731 5.056 4.320 0.008 0.000 0.300 100 A C -1.510 175.777 177.584 -0.495 0.000 1.048 100 A CA -0.537 51.166 52.037 -0.556 0.000 0.696 100 A CB 1.690 20.153 19.000 -0.894 0.000 1.278 100 A HN 0.995 nan 8.150 nan 0.000 0.405 101 V N -0.418 119.230 119.914 -0.445 0.000 2.789 101 V HA 0.920 5.044 4.120 0.008 0.000 0.311 101 V C 0.409 176.494 176.094 -0.015 0.000 1.073 101 V CA -0.233 61.956 62.300 -0.186 0.000 0.921 101 V CB 1.242 32.903 31.823 -0.271 0.000 1.009 101 V HN 1.770 nan 8.190 nan 0.000 0.426 102 G N 1.848 110.740 108.800 0.154 0.000 2.353 102 G HA2 0.502 4.467 3.960 0.008 0.000 0.239 102 G HA3 0.502 4.467 3.960 0.008 0.000 0.239 102 G C 0.546 175.511 174.900 0.109 0.000 1.295 102 G CA 0.193 45.368 45.100 0.124 0.000 0.884 102 G HN 1.994 nan 8.290 nan 0.000 0.537 103 A N 1.269 124.113 122.820 0.039 0.000 2.624 103 A HA 0.782 5.106 4.320 0.008 0.000 0.287 103 A C 0.653 178.142 177.584 -0.160 0.000 1.087 103 A CA 0.782 52.856 52.037 0.061 0.000 0.964 103 A CB 0.154 19.159 19.000 0.008 0.000 1.231 103 A HN 1.954 nan 8.150 nan 0.000 0.551 104 A N -0.148 122.376 122.820 -0.493 0.000 2.604 104 A HA 0.716 5.041 4.320 0.008 0.000 0.295 104 A C -3.271 173.750 177.584 -0.937 0.000 1.067 104 A CA -1.300 50.270 52.037 -0.778 0.000 0.683 104 A CB 0.409 19.223 19.000 -0.310 0.000 1.281 104 A HN 0.004 nan 8.150 nan 0.000 0.407 105 P HA 0.132 nan 4.420 nan 0.000 0.263 105 P C -0.820 176.357 177.300 -0.205 0.000 1.175 105 P CA 0.942 63.777 63.100 -0.442 0.000 0.761 105 P CB 0.104 31.668 31.700 -0.228 0.000 0.794 106 H N 3.620 122.552 119.070 -0.229 0.000 2.954 106 H HA 0.216 4.777 4.556 0.007 0.000 0.361 106 H C -2.200 173.026 175.328 -0.169 0.000 1.122 106 H CA -1.903 54.022 56.048 -0.204 0.000 1.217 106 H CB 1.953 31.566 29.762 -0.249 0.000 1.776 106 H HN 0.160 nan 8.280 nan 0.000 0.533 107 P HA -0.100 nan 4.420 nan 0.000 0.217 107 P C 0.773 178.172 177.300 0.165 0.000 1.148 107 P CA 1.532 64.475 63.100 -0.262 0.000 0.834 107 P CB -0.015 31.353 31.700 -0.554 0.000 0.783 108 F N -2.359 117.743 119.950 0.253 0.000 2.727 108 F HA 0.185 4.717 4.527 0.008 0.000 0.302 108 F C 0.790 176.547 175.800 -0.071 0.000 1.097 108 F CA -0.633 57.425 58.000 0.097 0.000 1.330 108 F CB 0.239 39.296 39.000 0.095 0.000 1.084 108 F HN -0.211 nan 8.300 nan 0.000 0.578 109 L N 1.299 122.568 121.223 0.077 0.000 2.322 109 L HA 0.256 4.600 4.340 0.008 0.000 0.281 109 L C 1.054 177.931 176.870 0.011 0.000 1.014 109 L CA -0.625 54.145 54.840 -0.117 0.000 0.815 109 L CB 1.191 43.086 42.059 -0.274 0.000 1.247 109 L HN 0.186 nan 8.230 nan 0.000 0.421 110 H N 2.621 121.673 119.070 -0.030 0.000 2.586 110 H HA 0.276 4.837 4.556 0.009 0.000 0.273 110 H C -0.150 175.172 175.328 -0.010 0.000 0.997 110 H CA -0.521 55.523 56.048 -0.007 0.000 1.177 110 H CB 0.648 30.396 29.762 -0.024 0.000 1.471 110 H HN 0.667 nan 8.280 nan 0.000 0.538 111 R N -0.136 120.229 120.500 -0.226 0.000 2.690 111 R HA 0.437 4.781 4.340 0.008 0.000 0.269 111 R C -2.078 174.174 176.300 -0.080 0.000 1.037 111 R CA -1.000 54.984 56.100 -0.193 0.000 0.877 111 R CB 1.390 31.549 30.300 -0.236 0.000 1.255 111 R HN 0.104 nan 8.270 nan 0.000 0.467 112 Y N -1.478 118.757 120.300 -0.108 0.000 2.656 112 Y HA 0.472 5.025 4.550 0.006 0.000 0.334 112 Y C -1.658 174.253 175.900 0.018 0.000 1.179 112 Y CA -1.729 56.327 58.100 -0.073 0.000 1.050 112 Y CB 0.662 39.065 38.460 -0.095 0.000 1.308 112 Y HN 0.604 nan 8.280 nan 0.000 0.456 113 Y N 2.984 123.324 120.300 0.066 0.000 2.569 113 Y HA 0.286 4.842 4.550 0.010 0.000 0.332 113 Y C -0.481 175.430 175.900 0.018 0.000 1.120 113 Y CA -0.533 57.558 58.100 -0.015 0.000 1.416 113 Y CB 0.719 39.154 38.460 -0.043 0.000 1.210 113 Y HN 0.699 nan 8.280 nan 0.000 0.528 114 Q N 7.405 127.128 119.800 -0.129 0.000 2.509 114 Q HA 0.271 4.616 4.340 0.008 0.000 0.236 114 Q C 0.982 176.701 176.000 -0.469 0.000 1.073 114 Q CA -0.450 55.195 55.803 -0.264 0.000 0.867 114 Q CB 0.955 29.583 28.738 -0.182 0.000 1.181 114 Q HN 0.805 nan 8.270 nan 0.000 0.526 115 R N 1.137 121.140 120.500 -0.828 0.000 2.117 115 R HA -0.208 4.137 4.340 0.008 0.000 0.243 115 R C 2.040 178.034 176.300 -0.510 0.000 1.143 115 R CA 1.535 57.048 56.100 -0.978 0.000 0.968 115 R CB 0.076 29.547 30.300 -1.382 0.000 0.863 115 R HN 0.577 nan 8.270 nan 0.000 0.444 116 Q N 1.011 120.615 119.800 -0.327 0.000 2.437 116 Q HA -0.112 4.233 4.340 0.008 0.000 0.210 116 Q C 1.469 177.419 176.000 -0.084 0.000 0.972 116 Q CA 1.371 57.083 55.803 -0.153 0.000 0.903 116 Q CB -0.112 28.564 28.738 -0.103 0.000 0.967 116 Q HN 0.436 nan 8.270 nan 0.000 0.486 117 L N 0.628 121.793 121.223 -0.097 0.000 2.607 117 L HA 0.253 4.598 4.340 0.008 0.000 0.228 117 L C 0.785 177.659 176.870 0.007 0.000 1.123 117 L CA -0.171 54.646 54.840 -0.039 0.000 0.890 117 L CB 0.394 42.425 42.059 -0.046 0.000 1.103 117 L HN -0.014 nan 8.230 nan 0.000 0.468 118 S N -0.412 115.303 115.700 0.025 0.000 2.422 118 S HA 0.172 4.647 4.470 0.008 0.000 0.308 118 S C 1.231 175.908 174.600 0.129 0.000 1.097 118 S CA -0.459 57.805 58.200 0.108 0.000 1.099 118 S CB 1.224 64.547 63.200 0.205 0.000 0.976 118 S HN 0.313 nan 8.310 nan 0.000 0.471 119 S N 3.008 118.768 115.700 0.100 0.000 2.481 119 S HA -0.086 4.389 4.470 0.008 0.000 0.231 119 S C 1.453 176.112 174.600 0.100 0.000 0.996 119 S CA 1.090 59.342 58.200 0.088 0.000 0.942 119 S CB -0.681 62.555 63.200 0.059 0.000 0.768 119 S HN 0.851 nan 8.310 nan 0.000 0.520 120 T N -2.491 112.137 114.554 0.124 0.000 3.086 120 T HA 0.213 4.568 4.350 0.008 0.000 0.250 120 T C 0.271 175.059 174.700 0.147 0.000 1.074 120 T CA -0.603 61.565 62.100 0.112 0.000 0.988 120 T CB -0.714 68.212 68.868 0.097 0.000 0.988 120 T HN 0.399 nan 8.240 nan 0.000 0.530 121 Y N 3.418 123.767 120.300 0.083 0.000 2.620 121 Y HA 0.337 4.891 4.550 0.006 0.000 0.330 121 Y C 0.122 176.060 175.900 0.063 0.000 1.186 121 Y CA -0.970 57.186 58.100 0.094 0.000 1.467 121 Y CB 0.291 38.788 38.460 0.062 0.000 1.262 121 Y HN 0.086 nan 8.280 nan 0.000 0.550 122 R N 4.890 124.956 120.500 -0.723 0.000 2.476 122 R HA 0.179 4.523 4.340 0.008 0.000 0.305 122 R C -1.490 174.303 176.300 -0.844 0.000 0.965 122 R CA -1.043 54.675 56.100 -0.637 0.000 0.867 122 R CB 1.217 31.371 30.300 -0.243 0.000 1.176 122 R HN 0.629 nan 8.270 nan 0.000 0.447 123 D N 3.395 123.375 120.400 -0.700 0.000 2.295 123 D HA 0.086 4.731 4.640 0.008 0.000 0.248 123 D C 0.667 176.899 176.300 -0.113 0.000 1.154 123 D CA -0.207 53.607 54.000 -0.310 0.000 0.857 123 D CB 1.183 41.936 40.800 -0.078 0.000 1.117 123 D HN 0.483 nan 8.370 nan 0.000 0.468 124 L N 3.576 124.783 121.223 -0.027 0.000 2.591 124 L HA 0.179 4.524 4.340 0.008 0.000 0.228 124 L C 0.971 177.855 176.870 0.022 0.000 1.133 124 L CA -0.105 54.737 54.840 0.003 0.000 0.880 124 L CB -0.206 41.872 42.059 0.031 0.000 1.033 124 L HN 0.480 nan 8.230 nan 0.000 0.450 125 R N 0.598 121.119 120.500 0.035 0.000 3.416 125 R HA -0.199 4.146 4.340 0.008 0.000 0.263 125 R C 0.015 176.340 176.300 0.042 0.000 1.053 125 R CA 0.682 56.806 56.100 0.039 0.000 0.705 125 R CB -1.700 28.614 30.300 0.023 0.000 1.124 125 R HN 0.292 nan 8.270 nan 0.000 0.444 126 K N 0.048 120.481 120.400 0.056 0.000 2.501 126 K HA 0.476 4.801 4.320 0.008 0.000 0.252 126 K C -0.072 176.573 176.600 0.076 0.000 0.934 126 K CA -0.160 56.161 56.287 0.057 0.000 0.797 126 K CB 1.914 34.447 32.500 0.055 0.000 1.270 126 K HN 0.140 nan 8.250 nan 0.000 0.431 127 G N 1.209 110.052 108.800 0.072 0.000 2.504 127 G HA2 0.537 4.502 3.960 0.008 0.000 0.288 127 G HA3 0.537 4.502 3.960 0.008 0.000 0.288 127 G C -1.282 173.686 174.900 0.113 0.000 1.182 127 G CA -0.523 44.632 45.100 0.092 0.000 0.894 127 G HN 0.396 nan 8.290 nan 0.000 0.521 128 V N 0.611 120.623 119.914 0.163 0.000 2.851 128 V HA 0.670 4.795 4.120 0.008 0.000 0.307 128 V C -2.083 174.129 176.094 0.198 0.000 1.129 128 V CA -0.944 61.462 62.300 0.177 0.000 0.932 128 V CB 1.897 33.861 31.823 0.235 0.000 1.024 128 V HN 0.814 nan 8.190 nan 0.000 0.426 129 Y N 5.464 125.690 120.300 -0.123 0.000 2.361 129 Y HA 0.786 5.340 4.550 0.006 0.000 0.337 129 Y C -1.172 174.387 175.900 -0.568 0.000 0.965 129 Y CA -0.861 57.065 58.100 -0.291 0.000 1.091 129 Y CB 2.139 40.492 38.460 -0.179 0.000 1.182 129 Y HN 0.451 nan 8.280 nan 0.000 0.450 130 V N 9.233 128.225 119.914 -1.538 0.000 2.409 130 V HA 0.442 4.567 4.120 0.008 0.000 0.290 130 V C -2.576 172.523 176.094 -1.658 0.000 1.017 130 V CA -1.536 59.766 62.300 -1.662 0.000 0.841 130 V CB 1.841 32.506 31.823 -1.931 0.000 1.003 130 V HN 0.680 nan 8.190 nan 0.000 0.426 131 P HA 0.431 nan 4.420 nan 0.000 0.300 131 P C -1.155 175.818 177.300 -0.545 0.000 1.375 131 P CA -0.367 62.257 63.100 -0.794 0.000 0.864 131 P CB 0.979 32.333 31.700 -0.577 0.000 0.958 132 Y N 0.940 121.094 120.300 -0.243 0.000 2.421 132 Y HA 0.188 4.743 4.550 0.008 0.000 0.366 132 Y C 2.517 178.386 175.900 -0.051 0.000 1.360 132 Y CA -0.004 58.034 58.100 -0.103 0.000 1.663 132 Y CB -0.446 38.006 38.460 -0.014 0.000 1.677 132 Y HN 0.192 nan 8.280 nan 0.000 0.584 133 T N -0.740 113.926 114.554 0.186 0.000 2.812 133 T HA -0.154 4.200 4.350 0.008 0.000 0.264 133 T C 1.624 176.381 174.700 0.094 0.000 1.042 133 T CA 1.512 63.666 62.100 0.090 0.000 1.140 133 T CB -0.164 68.738 68.868 0.056 0.000 0.870 133 T HN 0.463 nan 8.240 nan 0.000 0.445 134 Q N 1.252 121.128 119.800 0.126 0.000 1.896 134 Q HA 0.222 4.567 4.340 0.008 0.000 0.205 134 Q C 1.205 177.292 176.000 0.146 0.000 0.978 134 Q CA 1.568 57.439 55.803 0.114 0.000 0.850 134 Q CB -0.856 27.937 28.738 0.091 0.000 0.908 134 Q HN 0.442 nan 8.270 nan 0.000 0.431 135 G N -0.759 108.173 108.800 0.221 0.000 3.209 135 G HA2 0.650 4.614 3.960 0.008 0.000 0.236 135 G HA3 0.650 4.614 3.960 0.008 0.000 0.236 135 G C -1.393 173.662 174.900 0.258 0.000 1.329 135 G CA -0.364 44.885 45.100 0.247 0.000 1.015 135 G HN 0.384 nan 8.290 nan 0.000 0.571 136 K N -1.414 119.099 120.400 0.188 0.000 2.556 136 K HA 0.561 4.886 4.320 0.008 0.000 0.274 136 K C -1.547 175.028 176.600 -0.043 0.000 0.966 136 K CA -1.061 55.186 56.287 -0.067 0.000 0.865 136 K CB 2.183 34.619 32.500 -0.106 0.000 1.444 136 K HN 0.865 nan 8.250 nan 0.000 0.433 137 W N 0.322 121.488 121.300 -0.223 0.000 3.118 137 W HA 0.558 5.221 4.660 0.005 0.000 0.328 137 W C -1.566 174.920 176.519 -0.056 0.000 1.239 137 W CA -0.669 56.556 57.345 -0.199 0.000 1.176 137 W CB 1.190 30.358 29.460 -0.488 0.000 1.433 137 W HN 0.639 nan 8.180 nan 0.000 0.562 138 E N 0.718 121.218 120.200 0.500 0.000 2.266 138 E HA 0.690 5.045 4.350 0.008 0.000 0.268 138 E C -0.207 176.656 176.600 0.437 0.000 0.879 138 E CA -0.690 55.978 56.400 0.447 0.000 0.762 138 E CB 2.750 32.610 29.700 0.267 0.000 1.199 138 E HN 0.694 nan 8.360 nan 0.000 0.422 139 G N 1.321 110.361 108.800 0.399 0.000 2.682 139 G HA2 0.425 4.390 3.960 0.008 0.000 0.303 139 G HA3 0.425 4.390 3.960 0.008 0.000 0.303 139 G C -1.365 173.638 174.900 0.171 0.000 1.341 139 G CA -0.658 44.574 45.100 0.220 0.000 0.784 139 G HN 0.400 nan 8.290 nan 0.000 0.497 140 E N 0.076 120.343 120.200 0.113 0.000 2.199 140 E HA 0.426 4.781 4.350 0.008 0.000 0.265 140 E C -0.566 176.111 176.600 0.128 0.000 0.882 140 E CA -0.521 55.946 56.400 0.112 0.000 0.759 140 E CB 2.579 32.331 29.700 0.088 0.000 1.148 140 E HN 0.254 nan 8.360 nan 0.000 0.412 141 L N 2.223 123.525 121.223 0.133 0.000 2.397 141 L HA 0.591 4.936 4.340 0.008 0.000 0.271 141 L C 0.725 177.685 176.870 0.150 0.000 1.148 141 L CA 0.043 54.964 54.840 0.135 0.000 0.825 141 L CB 0.761 42.889 42.059 0.115 0.000 1.117 141 L HN 0.704 nan 8.230 nan 0.000 0.456 142 G N 0.562 109.461 108.800 0.165 0.000 2.548 142 G HA2 0.595 4.560 3.960 0.008 0.000 0.301 142 G HA3 0.595 4.560 3.960 0.008 0.000 0.301 142 G C -1.245 173.736 174.900 0.136 0.000 1.349 142 G CA -0.107 45.079 45.100 0.143 0.000 0.792 142 G HN 0.584 nan 8.290 nan 0.000 0.481 143 T N -2.096 112.506 114.554 0.080 0.000 2.906 143 T HA 0.783 5.138 4.350 0.008 0.000 0.295 143 T C -1.431 173.363 174.700 0.157 0.000 1.075 143 T CA -0.593 61.575 62.100 0.114 0.000 1.005 143 T CB 2.924 71.828 68.868 0.060 0.000 1.136 143 T HN 0.740 nan 8.240 nan 0.000 0.498 144 D N -0.330 120.175 120.400 0.175 0.000 2.725 144 D HA 0.307 4.952 4.640 0.008 0.000 0.292 144 D C -1.160 175.227 176.300 0.146 0.000 1.288 144 D CA -0.683 53.431 54.000 0.189 0.000 0.784 144 D CB 1.496 42.477 40.800 0.302 0.000 1.308 144 D HN 0.702 nan 8.370 nan 0.000 0.429 145 L N 1.025 122.323 121.223 0.125 0.000 2.331 145 L HA 0.506 4.851 4.340 0.008 0.000 0.278 145 L C -0.165 176.767 176.870 0.104 0.000 1.106 145 L CA -0.597 54.302 54.840 0.098 0.000 0.824 145 L CB 1.132 43.235 42.059 0.074 0.000 1.142 145 L HN 0.092 nan 8.230 nan 0.000 0.443 146 V N 2.259 122.245 119.914 0.120 0.000 2.656 146 V HA 0.566 4.691 4.120 0.008 0.000 0.307 146 V C -0.201 175.952 176.094 0.099 0.000 1.051 146 V CA -0.416 61.958 62.300 0.124 0.000 0.893 146 V CB 2.028 33.973 31.823 0.203 0.000 0.999 146 V HN 0.843 nan 8.190 nan 0.000 0.426 147 S N 3.769 119.497 115.700 0.047 0.000 2.627 147 S HA 0.749 5.223 4.470 0.008 0.000 0.283 147 S C -0.829 173.767 174.600 -0.006 0.000 1.127 147 S CA -0.603 57.617 58.200 0.032 0.000 0.863 147 S CB 2.035 65.245 63.200 0.016 0.000 1.121 147 S HN 0.555 nan 8.310 nan 0.000 0.479 148 I N 2.366 122.934 120.570 -0.002 0.000 2.466 148 I HA 0.278 4.453 4.170 0.008 0.000 0.279 148 I C -2.115 173.979 176.117 -0.038 0.000 1.033 148 I CA -2.153 59.135 61.300 -0.020 0.000 1.123 148 I CB 1.954 39.954 38.000 0.000 0.000 1.237 148 I HN 0.379 nan 8.210 nan 0.000 0.460 149 P HA -0.187 nan 4.420 nan 0.000 0.216 149 P C 0.422 177.490 177.300 -0.387 0.000 1.157 149 P CA 1.552 64.498 63.100 -0.257 0.000 0.880 149 P CB 0.073 31.581 31.700 -0.321 0.000 0.791 150 H N -1.175 117.918 119.070 0.037 0.000 2.498 150 H HA 0.514 5.075 4.556 0.008 0.000 0.239 150 H C 0.923 176.281 175.328 0.049 0.000 1.586 150 H CA 0.083 56.157 56.048 0.043 0.000 1.164 150 H CB -0.160 29.625 29.762 0.039 0.000 1.597 150 H HN 0.130 nan 8.280 nan 0.000 0.516 151 G N 1.145 109.997 108.800 0.087 0.000 3.003 151 G HA2 0.245 4.210 3.960 0.008 0.000 0.243 151 G HA3 0.245 4.210 3.960 0.008 0.000 0.243 151 G C -2.766 172.190 174.900 0.093 0.000 1.176 151 G CA -0.973 44.183 45.100 0.094 0.000 0.812 151 G HN 0.001 nan 8.290 nan 0.000 0.584 152 P HA 0.188 nan 4.420 nan 0.000 0.279 152 P C -0.871 176.462 177.300 0.055 0.000 1.239 152 P CA -0.320 62.832 63.100 0.086 0.000 0.789 152 P CB 1.007 32.751 31.700 0.073 0.000 0.933 153 N N 2.363 121.095 118.700 0.053 0.000 3.050 153 N HA 0.184 4.928 4.740 0.008 0.000 0.289 153 N C 0.057 175.583 175.510 0.028 0.000 1.209 153 N CA 0.150 53.220 53.050 0.033 0.000 1.154 153 N CB -0.117 38.389 38.487 0.032 0.000 1.444 153 N HN 0.315 nan 8.380 nan 0.000 0.529 154 V N -2.015 117.912 119.914 0.021 0.000 3.114 154 V HA 0.662 4.787 4.120 0.008 0.000 0.308 154 V C -0.218 175.882 176.094 0.010 0.000 1.168 154 V CA -0.719 61.587 62.300 0.010 0.000 1.015 154 V CB 2.229 34.047 31.823 -0.007 0.000 1.050 154 V HN 0.067 nan 8.190 nan 0.000 0.433 155 T N 2.571 117.127 114.554 0.004 0.000 2.848 155 T HA 0.773 5.128 4.350 0.008 0.000 0.285 155 T C -0.454 174.244 174.700 -0.004 0.000 0.995 155 T CA -0.319 61.790 62.100 0.015 0.000 0.970 155 T CB 1.427 70.307 68.868 0.020 0.000 0.976 155 T HN 1.601 nan 8.240 nan 0.000 0.441 156 V N 1.229 121.147 119.914 0.006 0.000 2.914 156 V HA 0.736 4.860 4.120 0.008 0.000 0.314 156 V C -0.395 175.708 176.094 0.016 0.000 1.084 156 V CA -1.520 60.759 62.300 -0.034 0.000 0.963 156 V CB 1.987 33.723 31.823 -0.145 0.000 1.025 156 V HN 0.850 nan 8.190 nan 0.000 0.432 157 R N 2.138 122.637 120.500 -0.001 0.000 2.221 157 R HA 0.789 5.133 4.340 0.008 0.000 0.327 157 R C -0.321 176.005 176.300 0.044 0.000 1.033 157 R CA 0.307 56.430 56.100 0.038 0.000 0.887 157 R CB 0.948 31.264 30.300 0.026 0.000 1.057 157 R HN 1.252 nan 8.270 nan 0.000 0.455 158 A N 4.148 127.043 122.820 0.124 0.000 2.469 158 A HA 0.423 4.748 4.320 0.008 0.000 0.299 158 A C -1.052 176.667 177.584 0.224 0.000 1.098 158 A CA -1.080 51.064 52.037 0.179 0.000 0.737 158 A CB 1.332 20.535 19.000 0.338 0.000 1.312 158 A HN 0.796 nan 8.150 nan 0.000 0.414 159 N N 0.493 119.326 118.700 0.221 0.000 2.492 159 N HA 0.366 5.111 4.740 0.008 0.000 0.262 159 N C -0.871 174.804 175.510 0.276 0.000 1.202 159 N CA 0.668 53.843 53.050 0.209 0.000 0.926 159 N CB 0.610 39.201 38.487 0.173 0.000 1.078 159 N HN 0.519 nan 8.380 nan 0.000 0.454 160 I N 0.799 121.471 120.570 0.169 0.000 2.534 160 I HA 0.306 4.480 4.170 0.008 0.000 0.288 160 I C -0.374 175.747 176.117 0.008 0.000 1.077 160 I CA -1.003 60.301 61.300 0.008 0.000 1.051 160 I CB 1.943 39.903 38.000 -0.067 0.000 1.234 160 I HN 0.365 nan 8.210 nan 0.000 0.425 161 A N 5.000 127.757 122.820 -0.105 0.000 2.269 161 A HA 0.765 5.090 4.320 0.008 0.000 0.302 161 A C 0.230 177.691 177.584 -0.205 0.000 1.266 161 A CA -0.416 51.565 52.037 -0.094 0.000 0.894 161 A CB 0.540 19.477 19.000 -0.105 0.000 1.147 161 A HN 0.805 nan 8.150 nan 0.000 0.537 162 A N 4.086 126.880 122.820 -0.043 0.000 2.343 162 A HA 0.535 4.859 4.320 0.008 0.000 0.305 162 A C 0.119 177.654 177.584 -0.082 0.000 1.308 162 A CA -0.346 51.682 52.037 -0.014 0.000 0.949 162 A CB -0.439 18.586 19.000 0.043 0.000 1.148 162 A HN 0.772 nan 8.150 nan 0.000 0.545 163 I N 3.441 123.912 120.570 -0.165 0.000 2.505 163 I HA 0.035 4.210 4.170 0.008 0.000 0.287 163 I C 1.558 177.681 176.117 0.011 0.000 1.104 163 I CA 0.423 61.646 61.300 -0.127 0.000 1.387 163 I CB 0.907 38.788 38.000 -0.198 0.000 1.404 163 I HN 0.838 nan 8.210 nan 0.000 0.528 164 T N 1.195 115.783 114.554 0.055 0.000 2.990 164 T HA 0.290 4.645 4.350 0.008 0.000 0.250 164 T C 0.461 175.211 174.700 0.083 0.000 1.041 164 T CA -0.101 62.024 62.100 0.042 0.000 1.010 164 T CB 0.299 69.185 68.868 0.030 0.000 1.003 164 T HN 0.584 nan 8.240 nan 0.000 0.499 165 E N 0.918 121.206 120.200 0.147 0.000 2.343 165 E HA 0.585 4.939 4.350 0.008 0.000 0.278 165 E C -1.466 175.274 176.600 0.234 0.000 0.910 165 E CA -0.838 55.664 56.400 0.171 0.000 0.757 165 E CB 2.437 32.214 29.700 0.128 0.000 1.218 165 E HN 0.379 nan 8.360 nan 0.000 0.435 166 S N 1.154 117.005 115.700 0.252 0.000 2.570 166 S HA 0.629 5.104 4.470 0.008 0.000 0.270 166 S C -1.666 173.078 174.600 0.240 0.000 1.149 166 S CA -0.991 57.360 58.200 0.253 0.000 0.837 166 S CB 2.281 65.620 63.200 0.230 0.000 1.124 166 S HN 0.457 nan 8.310 nan 0.000 0.465 167 D N 0.338 120.871 120.400 0.221 0.000 2.736 167 D HA 0.402 5.047 4.640 0.008 0.000 0.243 167 D C -0.675 175.753 176.300 0.212 0.000 1.304 167 D CA -0.417 53.700 54.000 0.195 0.000 0.934 167 D CB 0.875 41.766 40.800 0.151 0.000 1.382 167 D HN 0.735 nan 8.370 nan 0.000 0.571 168 K N 1.961 122.489 120.400 0.212 0.000 3.088 168 K HA -0.261 4.064 4.320 0.008 0.000 0.273 168 K C 0.234 176.968 176.600 0.224 0.000 1.111 168 K CA 0.686 57.094 56.287 0.202 0.000 0.803 168 K CB -1.418 31.178 32.500 0.161 0.000 1.226 168 K HN 0.422 nan 8.250 nan 0.000 0.485 169 F N 0.434 120.408 119.950 0.040 0.000 2.287 169 F HA 0.247 4.780 4.527 0.010 0.000 0.276 169 F C 0.774 176.516 175.800 -0.096 0.000 1.047 169 F CA 0.089 58.056 58.000 -0.055 0.000 1.194 169 F CB 0.149 39.045 39.000 -0.173 0.000 1.118 169 F HN -0.063 nan 8.300 nan 0.000 0.556 170 F N 2.060 121.949 119.950 -0.102 0.000 2.563 170 F HA 0.187 4.717 4.527 0.006 0.000 0.363 170 F C 0.123 175.810 175.800 -0.189 0.000 1.123 170 F CA 0.099 57.861 58.000 -0.396 0.000 1.307 170 F CB 0.057 38.817 39.000 -0.400 0.000 1.115 170 F HN -0.203 nan 8.300 nan 0.000 0.592 171 I N 2.650 123.023 120.570 -0.328 0.000 2.378 171 I HA 0.126 4.300 4.170 0.008 0.000 0.291 171 I C 0.029 175.857 176.117 -0.482 0.000 0.992 171 I CA -0.630 60.482 61.300 -0.312 0.000 1.154 171 I CB 1.370 39.161 38.000 -0.348 0.000 1.315 171 I HN 0.605 nan 8.210 nan 0.000 0.448 172 N N 4.919 123.116 118.700 -0.837 0.000 2.411 172 N HA 0.032 4.776 4.740 0.008 0.000 0.265 172 N C 1.042 176.247 175.510 -0.508 0.000 1.266 172 N CA 0.981 53.391 53.050 -1.066 0.000 0.889 172 N CB 0.441 38.036 38.487 -1.488 0.000 1.069 172 N HN 1.001 nan 8.380 nan 0.000 0.476 173 G N 1.924 110.507 108.800 -0.361 0.000 2.159 173 G HA2 -0.339 3.626 3.960 0.008 0.000 0.256 173 G HA3 -0.339 3.626 3.960 0.008 0.000 0.256 173 G C 0.861 175.633 174.900 -0.214 0.000 0.977 173 G CA 0.574 45.536 45.100 -0.230 0.000 0.652 173 G HN 0.769 nan 8.290 nan 0.000 0.531 174 S N -0.159 115.340 115.700 -0.336 0.000 2.453 174 S HA 0.040 4.515 4.470 0.008 0.000 0.231 174 S C 1.369 175.805 174.600 -0.273 0.000 1.005 174 S CA 1.284 59.287 58.200 -0.328 0.000 0.949 174 S CB -0.170 62.584 63.200 -0.743 0.000 0.774 174 S HN 1.649 nan 8.310 nan 0.000 0.510 175 N N 0.411 118.916 118.700 -0.326 0.000 2.909 175 N HA -0.124 4.621 4.740 0.008 0.000 0.242 175 N C -0.349 174.869 175.510 -0.488 0.000 0.975 175 N CA 1.452 54.332 53.050 -0.284 0.000 0.921 175 N CB -1.883 36.518 38.487 -0.143 0.000 1.112 175 N HN 0.888 nan 8.380 nan 0.000 0.581 176 W N -0.441 120.580 121.300 -0.465 0.000 2.627 176 W HA 0.711 5.375 4.660 0.006 0.000 0.339 176 W C 0.003 176.409 176.519 -0.188 0.000 1.058 176 W CA -0.601 56.502 57.345 -0.404 0.000 1.223 176 W CB 0.648 29.915 29.460 -0.321 0.000 1.389 176 W HN -0.088 nan 8.180 nan 0.000 0.541 177 E N 1.630 121.965 120.200 0.225 0.000 2.630 177 E HA 0.357 4.711 4.350 0.008 0.000 0.218 177 E C 0.519 177.357 176.600 0.398 0.000 0.977 177 E CA -0.014 56.470 56.400 0.140 0.000 1.038 177 E CB 1.300 30.955 29.700 -0.075 0.000 1.051 177 E HN 0.667 nan 8.360 nan 0.000 0.487 178 G N -0.054 109.054 108.800 0.513 0.000 2.548 178 G HA2 0.600 4.565 3.960 0.008 0.000 0.301 178 G HA3 0.600 4.565 3.960 0.008 0.000 0.301 178 G C -1.747 173.270 174.900 0.195 0.000 1.349 178 G CA -0.711 44.596 45.100 0.345 0.000 0.792 178 G HN 0.066 nan 8.290 nan 0.000 0.481 179 I N -0.356 120.297 120.570 0.139 0.000 2.582 179 I HA 0.663 4.837 4.170 0.008 0.000 0.292 179 I C -1.607 174.619 176.117 0.182 0.000 1.066 179 I CA -1.229 60.106 61.300 0.059 0.000 1.053 179 I CB 2.118 40.229 38.000 0.185 0.000 1.241 179 I HN 0.461 nan 8.210 nan 0.000 0.421 180 L N 7.766 129.028 121.223 0.065 0.000 2.313 180 L HA 0.618 4.963 4.340 0.008 0.000 0.273 180 L C -0.014 176.857 176.870 0.000 0.000 1.028 180 L CA -0.082 54.780 54.840 0.037 0.000 0.871 180 L CB 0.901 42.841 42.059 -0.197 0.000 1.242 180 L HN 0.625 nan 8.230 nan 0.000 0.434 181 G N 5.078 113.943 108.800 0.107 0.000 2.372 181 G HA2 0.352 4.317 3.960 0.008 0.000 0.286 181 G HA3 0.352 4.317 3.960 0.008 0.000 0.286 181 G C 0.520 175.436 174.900 0.026 0.000 1.153 181 G CA -0.384 44.768 45.100 0.088 0.000 0.985 181 G HN 0.737 nan 8.290 nan 0.000 0.429 182 L N 1.940 123.131 121.223 -0.053 0.000 2.592 182 L HA 0.226 4.570 4.340 0.008 0.000 0.227 182 L C 1.963 178.826 176.870 -0.012 0.000 1.127 182 L CA -0.078 54.689 54.840 -0.122 0.000 0.884 182 L CB -0.136 41.648 42.059 -0.458 0.000 1.065 182 L HN 0.583 nan 8.230 nan 0.000 0.457 183 A N -0.849 121.946 122.820 -0.042 0.000 2.336 183 A HA 0.369 4.694 4.320 0.008 0.000 0.278 183 A C -0.595 176.771 177.584 -0.363 0.000 1.371 183 A CA -0.195 51.638 52.037 -0.339 0.000 0.842 183 A CB -0.030 18.831 19.000 -0.232 0.000 1.363 183 A HN 0.087 nan 8.150 nan 0.000 0.517 184 Y N -1.583 118.607 120.300 -0.184 0.000 2.300 184 Y HA 0.395 4.950 4.550 0.007 0.000 0.328 184 Y C 1.662 177.545 175.900 -0.028 0.000 1.270 184 Y CA 0.263 58.322 58.100 -0.068 0.000 1.352 184 Y CB 0.784 39.209 38.460 -0.059 0.000 1.286 184 Y HN 0.655 nan 8.280 nan 0.000 0.536 185 A N 0.765 123.700 122.820 0.192 0.000 2.024 185 A HA -0.244 4.080 4.320 0.008 0.000 0.220 185 A C 2.004 179.637 177.584 0.082 0.000 1.164 185 A CA 1.886 53.990 52.037 0.112 0.000 0.643 185 A CB -0.779 18.282 19.000 0.103 0.000 0.806 185 A HN 0.962 nan 8.150 nan 0.000 0.451 186 E N 0.208 120.468 120.200 0.102 0.000 2.171 186 E HA -0.197 4.158 4.350 0.008 0.000 0.197 186 E C 1.532 178.167 176.600 0.058 0.000 0.997 186 E CA 1.565 58.012 56.400 0.077 0.000 0.810 186 E CB -0.252 29.509 29.700 0.102 0.000 0.738 186 E HN 0.853 nan 8.360 nan 0.000 0.467 187 I N -2.677 117.900 120.570 0.012 0.000 3.941 187 I HA 0.399 4.574 4.170 0.008 0.000 0.335 187 I C 0.493 176.570 176.117 -0.067 0.000 1.402 187 I CA -0.574 60.683 61.300 -0.072 0.000 1.112 187 I CB 0.424 38.243 38.000 -0.302 0.000 1.043 187 I HN -0.100 nan 8.210 nan 0.000 0.395 188 A N 2.065 124.876 122.820 -0.014 0.000 2.407 188 A HA 0.577 4.902 4.320 0.008 0.000 0.248 188 A C 0.086 177.660 177.584 -0.016 0.000 1.082 188 A CA -0.313 51.726 52.037 0.003 0.000 0.785 188 A CB 0.397 19.426 19.000 0.048 0.000 1.020 188 A HN 0.335 nan 8.150 nan 0.000 0.489 189 R N 1.785 122.264 120.500 -0.034 0.000 2.604 189 R HA 0.358 4.703 4.340 0.008 0.000 0.287 189 R C -2.281 174.027 176.300 0.013 0.000 0.970 189 R CA -2.249 53.819 56.100 -0.054 0.000 0.946 189 R CB 0.547 30.747 30.300 -0.168 0.000 1.127 189 R HN 0.397 nan 8.270 nan 0.000 0.473 190 P HA -0.098 nan 4.420 nan 0.000 0.221 190 P C -0.678 176.625 177.300 0.005 0.000 1.150 190 P CA 1.262 64.367 63.100 0.009 0.000 0.800 190 P CB 0.418 32.135 31.700 0.029 0.000 0.787 191 D N -4.072 116.337 120.400 0.016 0.000 2.713 191 D HA 0.041 4.686 4.640 0.008 0.000 0.306 191 D C -0.376 175.939 176.300 0.025 0.000 1.299 191 D CA -0.660 53.349 54.000 0.016 0.000 0.823 191 D CB -0.412 40.398 40.800 0.016 0.000 1.353 191 D HN -0.253 nan 8.370 nan 0.000 0.447 192 D N -0.837 119.578 120.400 0.025 0.000 2.392 192 D HA -0.096 4.549 4.640 0.008 0.000 0.228 192 D C 1.186 177.509 176.300 0.037 0.000 1.003 192 D CA 0.968 54.989 54.000 0.034 0.000 0.917 192 D CB -0.468 40.350 40.800 0.031 0.000 0.890 192 D HN 0.297 nan 8.370 nan 0.000 0.532 193 S N -0.733 114.987 115.700 0.033 0.000 2.527 193 S HA 0.017 4.492 4.470 0.008 0.000 0.222 193 S C 0.793 175.419 174.600 0.043 0.000 0.985 193 S CA -0.601 57.619 58.200 0.033 0.000 0.921 193 S CB -0.372 62.843 63.200 0.027 0.000 0.772 193 S HN 0.216 nan 8.310 nan 0.000 0.529 194 L N 3.396 124.650 121.223 0.052 0.000 2.334 194 L HA 0.387 4.732 4.340 0.008 0.000 0.286 194 L C 0.144 177.060 176.870 0.078 0.000 1.108 194 L CA -0.343 54.538 54.840 0.069 0.000 0.875 194 L CB 0.127 42.235 42.059 0.081 0.000 1.246 194 L HN 0.267 nan 8.230 nan 0.000 0.439 195 E N 6.356 126.598 120.200 0.070 0.000 2.480 195 E HA 0.081 4.435 4.350 0.008 0.000 0.258 195 E C -2.152 174.503 176.600 0.092 0.000 0.984 195 E CA -1.355 55.085 56.400 0.067 0.000 0.930 195 E CB 0.589 30.312 29.700 0.039 0.000 0.936 195 E HN 0.455 nan 8.360 nan 0.000 0.466 196 P HA -0.034 nan 4.420 nan 0.000 0.272 196 P C -0.064 177.309 177.300 0.122 0.000 1.230 196 P CA -0.166 63.016 63.100 0.136 0.000 0.788 196 P CB 0.374 32.145 31.700 0.117 0.000 0.949 197 F N 2.074 122.041 119.950 0.028 0.000 2.091 197 F HA -0.242 4.288 4.527 0.006 0.000 0.299 197 F C 1.862 177.626 175.800 -0.060 0.000 1.103 197 F CA 1.606 59.566 58.000 -0.067 0.000 1.228 197 F CB -0.629 38.219 39.000 -0.253 0.000 0.984 197 F HN 0.246 nan 8.300 nan 0.000 0.477 198 F N 1.164 121.021 119.950 -0.154 0.000 2.234 198 F HA -0.101 4.431 4.527 0.008 0.000 0.299 198 F C 1.899 177.570 175.800 -0.216 0.000 1.087 198 F CA 1.858 59.716 58.000 -0.237 0.000 1.340 198 F CB -0.560 38.400 39.000 -0.066 0.000 1.031 198 F HN -0.016 nan 8.300 nan 0.000 0.500 199 D N -0.871 119.525 120.400 -0.006 0.000 2.144 199 D HA -0.159 4.486 4.640 0.008 0.000 0.200 199 D C 2.364 178.562 176.300 -0.169 0.000 0.978 199 D CA 1.573 55.558 54.000 -0.024 0.000 0.833 199 D CB -0.214 40.616 40.800 0.051 0.000 0.961 199 D HN 0.144 nan 8.370 nan 0.000 0.470 200 S N 0.238 115.789 115.700 -0.249 0.000 2.368 200 S HA -0.112 4.362 4.470 0.008 0.000 0.224 200 S C 1.768 176.125 174.600 -0.406 0.000 1.029 200 S CA 0.329 58.360 58.200 -0.282 0.000 0.988 200 S CB -0.289 62.750 63.200 -0.267 0.000 0.838 200 S HN 0.175 nan 8.310 nan 0.000 0.462 201 L N 2.098 122.915 121.223 -0.677 0.000 1.989 201 L HA -0.077 4.268 4.340 0.008 0.000 0.211 201 L C 2.192 178.766 176.870 -0.493 0.000 1.071 201 L CA 1.745 56.164 54.840 -0.702 0.000 0.749 201 L CB -0.806 40.632 42.059 -1.036 0.000 0.890 201 L HN 0.146 nan 8.230 nan 0.000 0.431 202 V N -0.191 119.428 119.914 -0.492 0.000 2.358 202 V HA -0.277 3.848 4.120 0.008 0.000 0.246 202 V C 2.629 178.603 176.094 -0.200 0.000 1.047 202 V CA 2.052 64.172 62.300 -0.300 0.000 1.035 202 V CB -0.745 30.963 31.823 -0.191 0.000 0.658 202 V HN 0.540 nan 8.190 nan 0.000 0.452 203 K N -0.168 120.123 120.400 -0.181 0.000 2.148 203 K HA -0.175 4.149 4.320 0.008 0.000 0.204 203 K C 2.049 178.555 176.600 -0.156 0.000 1.050 203 K CA 1.437 57.644 56.287 -0.134 0.000 0.942 203 K CB -0.009 32.431 32.500 -0.100 0.000 0.724 203 K HN 0.530 nan 8.250 nan 0.000 0.446 204 Q N -0.018 119.670 119.800 -0.186 0.000 2.408 204 Q HA 0.013 4.358 4.340 0.008 0.000 0.205 204 Q C 0.436 176.312 176.000 -0.207 0.000 0.919 204 Q CA 0.744 56.443 55.803 -0.174 0.000 0.932 204 Q CB 1.015 29.660 28.738 -0.154 0.000 1.058 204 Q HN 0.384 nan 8.270 nan 0.000 0.517 205 T N -4.110 110.296 114.554 -0.247 0.000 2.669 205 T HA 0.277 4.632 4.350 0.008 0.000 0.283 205 T C -0.069 174.420 174.700 -0.353 0.000 1.019 205 T CA -0.741 61.200 62.100 -0.264 0.000 1.039 205 T CB 0.756 69.533 68.868 -0.152 0.000 1.374 205 T HN 0.038 nan 8.240 nan 0.000 0.523 206 H N -1.039 118.007 119.070 -0.039 0.000 2.520 206 H HA 0.496 5.057 4.556 0.009 0.000 0.284 206 H C 0.195 175.518 175.328 -0.008 0.000 1.037 206 H CA -0.280 55.758 56.048 -0.017 0.000 1.168 206 H CB 0.059 29.821 29.762 0.001 0.000 1.497 206 H HN 0.259 nan 8.280 nan 0.000 0.547 207 V N 3.125 123.056 119.914 0.027 0.000 2.540 207 V HA 0.010 4.135 4.120 0.008 0.000 0.297 207 V C -1.774 174.340 176.094 0.033 0.000 1.024 207 V CA -1.318 60.995 62.300 0.022 0.000 1.105 207 V CB 0.523 32.303 31.823 -0.072 0.000 0.938 207 V HN 0.178 nan 8.190 nan 0.000 0.482 208 P HA 0.016 nan 4.420 nan 0.000 0.267 208 P C -0.003 177.399 177.300 0.169 0.000 1.200 208 P CA -0.041 63.129 63.100 0.118 0.000 0.772 208 P CB 0.270 32.048 31.700 0.129 0.000 0.855 209 N N 3.450 122.261 118.700 0.184 0.000 2.971 209 N HA 0.193 4.938 4.740 0.008 0.000 0.294 209 N C -1.031 174.668 175.510 0.315 0.000 1.210 209 N CA 0.312 53.553 53.050 0.319 0.000 1.157 209 N CB -1.093 37.535 38.487 0.234 0.000 1.450 209 N HN 0.302 nan 8.380 nan 0.000 0.527 210 L N 1.899 123.344 121.223 0.369 0.000 2.591 210 L HA 0.560 4.905 4.340 0.008 0.000 0.257 210 L C -1.839 175.131 176.870 0.167 0.000 0.935 210 L CA -0.907 54.006 54.840 0.123 0.000 0.873 210 L CB 0.989 43.070 42.059 0.037 0.000 1.397 210 L HN 0.174 nan 8.230 nan 0.000 0.414 211 F N 1.453 121.324 119.950 -0.132 0.000 2.626 211 F HA 0.909 5.441 4.527 0.009 0.000 0.311 211 F C -1.012 174.703 175.800 -0.141 0.000 1.088 211 F CA -0.533 57.375 58.000 -0.154 0.000 0.949 211 F CB 1.807 40.642 39.000 -0.275 0.000 1.322 211 F HN 0.453 nan 8.300 nan 0.000 0.461 212 S N 1.948 117.654 115.700 0.011 0.000 2.549 212 S HA 0.850 5.325 4.470 0.008 0.000 0.280 212 S C -1.594 173.052 174.600 0.075 0.000 1.109 212 S CA -0.820 57.294 58.200 -0.145 0.000 0.905 212 S CB 1.805 64.755 63.200 -0.417 0.000 1.081 212 S HN 0.869 nan 8.310 nan 0.000 0.477 213 L N 2.009 123.257 121.223 0.043 0.000 2.356 213 L HA 0.576 4.921 4.340 0.008 0.000 0.277 213 L C -0.378 176.598 176.870 0.177 0.000 0.996 213 L CA -0.436 54.478 54.840 0.124 0.000 0.822 213 L CB 2.043 44.173 42.059 0.119 0.000 1.256 213 L HN 0.801 nan 8.230 nan 0.000 0.413 214 Q N 4.709 124.615 119.800 0.177 0.000 2.413 214 Q HA 0.494 4.839 4.340 0.008 0.000 0.258 214 Q C -1.634 174.315 176.000 -0.085 0.000 1.037 214 Q CA -0.529 55.353 55.803 0.131 0.000 0.764 214 Q CB 1.210 29.989 28.738 0.068 0.000 1.217 214 Q HN 0.621 nan 8.270 nan 0.000 0.490 215 L N 3.331 124.440 121.223 -0.189 0.000 2.275 215 L HA 0.483 4.827 4.340 0.008 0.000 0.288 215 L C -0.665 176.000 176.870 -0.341 0.000 1.046 215 L CA -0.866 53.651 54.840 -0.537 0.000 0.805 215 L CB 1.324 42.952 42.059 -0.719 0.000 1.193 215 L HN 0.680 nan 8.230 nan 0.000 0.426 216 c N 3.230 121.659 118.600 -0.286 0.000 2.258 216 c HA 0.505 5.080 4.570 0.008 0.000 0.321 216 c C 1.043 175.156 174.090 0.038 0.000 1.168 216 c CA -0.967 55.316 56.329 -0.078 0.000 1.531 216 c CB 0.121 42.601 42.510 -0.050 0.000 2.095 216 c HN 0.927 nan 8.230 nan 0.000 0.449 217 G N 1.757 110.572 108.800 0.025 0.000 2.467 217 G HA2 0.455 4.420 3.960 0.008 0.000 0.257 217 G HA3 0.455 4.420 3.960 0.008 0.000 0.257 217 G C 0.792 175.624 174.900 -0.114 0.000 1.227 217 G CA 0.222 45.338 45.100 0.026 0.000 0.835 217 G HN 0.953 nan 8.290 nan 0.000 0.556 218 A N 0.742 123.413 122.820 -0.248 0.000 2.067 218 A HA 0.421 4.746 4.320 0.008 0.000 0.217 218 A C 2.150 179.345 177.584 -0.648 0.000 1.156 218 A CA 1.546 53.245 52.037 -0.563 0.000 0.683 218 A CB -0.437 17.998 19.000 -0.941 0.000 0.808 218 A HN 2.307 nan 8.150 nan 0.000 0.455 219 G N -2.206 106.390 108.800 -0.339 0.000 2.176 219 G HA2 -0.224 3.741 3.960 0.008 0.000 0.253 219 G HA3 -0.224 3.741 3.960 0.008 0.000 0.253 219 G C 0.121 175.103 174.900 0.136 0.000 0.979 219 G CA 0.519 45.575 45.100 -0.074 0.000 0.641 219 G HN 1.495 nan 8.290 nan 0.000 0.530 220 F N -2.443 117.553 119.950 0.078 0.000 2.711 220 F HA 0.787 5.319 4.527 0.008 0.000 0.313 220 F C -2.980 172.830 175.800 0.017 0.000 1.141 220 F CA -2.940 55.091 58.000 0.051 0.000 0.941 220 F CB 0.230 39.255 39.000 0.042 0.000 1.349 220 F HN -0.065 nan 8.300 nan 0.000 0.464 221 P HA 0.335 nan 4.420 nan 0.000 0.268 221 P C -1.119 176.276 177.300 0.159 0.000 1.205 221 P CA 0.095 63.260 63.100 0.109 0.000 0.771 221 P CB 0.680 32.425 31.700 0.075 0.000 0.858 222 L N 3.432 124.689 121.223 0.057 0.000 2.305 222 L HA 0.380 4.725 4.340 0.008 0.000 0.284 222 L C 0.772 177.663 176.870 0.036 0.000 1.013 222 L CA -0.955 53.922 54.840 0.060 0.000 0.819 222 L CB 1.293 43.355 42.059 0.004 0.000 1.227 222 L HN 0.417 nan 8.230 nan 0.000 0.417 223 N N 1.505 120.230 118.700 0.043 0.000 2.327 223 N HA -0.010 4.734 4.740 0.008 0.000 0.257 223 N C 0.646 176.161 175.510 0.008 0.000 1.281 223 N CA -0.428 52.632 53.050 0.018 0.000 0.942 223 N CB 0.409 38.906 38.487 0.016 0.000 1.199 223 N HN 0.622 nan 8.380 nan 0.000 0.532 224 Q N -0.661 119.136 119.800 -0.005 0.000 2.135 224 Q HA -0.162 4.183 4.340 0.008 0.000 0.204 224 Q C 1.209 177.209 176.000 0.000 0.000 0.981 224 Q CA 1.868 57.665 55.803 -0.011 0.000 0.856 224 Q CB -0.130 28.591 28.738 -0.027 0.000 0.902 224 Q HN 0.732 nan 8.270 nan 0.000 0.425 225 S N 0.472 116.174 115.700 0.003 0.000 2.387 225 S HA -0.098 4.377 4.470 0.008 0.000 0.226 225 S C 1.546 176.158 174.600 0.021 0.000 1.026 225 S CA 1.114 59.319 58.200 0.008 0.000 0.972 225 S CB -0.089 63.114 63.200 0.004 0.000 0.814 225 S HN 0.435 nan 8.310 nan 0.000 0.477 226 E N 0.595 120.812 120.200 0.028 0.000 2.106 226 E HA -0.070 4.285 4.350 0.008 0.000 0.192 226 E C 2.001 178.622 176.600 0.036 0.000 0.984 226 E CA 0.922 57.347 56.400 0.041 0.000 0.806 226 E CB -0.204 29.536 29.700 0.066 0.000 0.750 226 E HN 0.255 nan 8.360 nan 0.000 0.458 227 V N 1.161 121.092 119.914 0.028 0.000 2.970 227 V HA -0.124 4.001 4.120 0.008 0.000 0.260 227 V C 1.723 177.845 176.094 0.046 0.000 1.100 227 V CA 1.054 63.367 62.300 0.022 0.000 1.122 227 V CB -0.140 31.690 31.823 0.012 0.000 0.721 227 V HN 0.227 nan 8.190 nan 0.000 0.483 228 L N -0.194 121.060 121.223 0.053 0.000 2.270 228 L HA 0.171 4.515 4.340 0.008 0.000 0.210 228 L C 2.362 179.264 176.870 0.055 0.000 1.104 228 L CA 1.130 56.015 54.840 0.076 0.000 0.804 228 L CB -0.458 41.636 42.059 0.059 0.000 0.937 228 L HN 0.371 nan 8.230 nan 0.000 0.450 229 A N -1.504 121.337 122.820 0.036 0.000 2.303 229 A HA 0.114 4.439 4.320 0.008 0.000 0.217 229 A C 1.136 178.730 177.584 0.017 0.000 1.205 229 A CA 0.017 52.069 52.037 0.026 0.000 0.875 229 A CB 0.118 19.132 19.000 0.024 0.000 0.910 229 A HN 0.201 nan 8.150 nan 0.000 0.501 230 S N 0.096 115.806 115.700 0.016 0.000 2.554 230 S HA 0.465 4.940 4.470 0.008 0.000 0.278 230 S C -0.162 174.430 174.600 -0.013 0.000 1.242 230 S CA -0.389 57.816 58.200 0.007 0.000 1.051 230 S CB 0.874 64.080 63.200 0.009 0.000 0.986 230 S HN 0.200 nan 8.310 nan 0.000 0.502 231 V N 5.028 124.933 119.914 -0.015 0.000 2.470 231 V HA 0.331 4.456 4.120 0.008 0.000 0.276 231 V C 1.463 177.552 176.094 -0.009 0.000 1.040 231 V CA 0.438 62.721 62.300 -0.027 0.000 1.008 231 V CB 0.825 32.631 31.823 -0.029 0.000 0.990 231 V HN 1.098 nan 8.190 nan 0.000 0.477 232 G N 2.784 111.587 108.800 0.004 0.000 3.088 232 G HA2 0.568 4.533 3.960 0.008 0.000 0.217 232 G HA3 0.568 4.533 3.960 0.008 0.000 0.217 232 G C 0.532 175.468 174.900 0.061 0.000 1.159 232 G CA 0.546 45.721 45.100 0.124 0.000 0.760 232 G HN 1.285 nan 8.290 nan 0.000 0.550 233 G N -0.993 107.792 108.800 -0.024 0.000 2.320 233 G HA2 0.369 4.334 3.960 0.008 0.000 0.274 233 G HA3 0.369 4.334 3.960 0.008 0.000 0.274 233 G C -1.257 173.613 174.900 -0.050 0.000 1.324 233 G CA -0.167 44.888 45.100 -0.075 0.000 0.957 233 G HN 0.660 nan 8.290 nan 0.000 0.481 234 S N -0.355 115.323 115.700 -0.037 0.000 2.547 234 S HA 0.709 5.184 4.470 0.008 0.000 0.281 234 S C -0.487 174.135 174.600 0.037 0.000 1.118 234 S CA -0.442 57.761 58.200 0.005 0.000 0.947 234 S CB 1.713 64.924 63.200 0.018 0.000 1.053 234 S HN 0.883 nan 8.310 nan 0.000 0.482 235 M N 4.622 124.244 119.600 0.037 0.000 2.046 235 M HA 0.492 4.977 4.480 0.008 0.000 0.309 235 M C -1.791 174.548 176.300 0.064 0.000 0.935 235 M CA -0.677 54.652 55.300 0.049 0.000 0.915 235 M CB 0.267 32.863 32.600 -0.008 0.000 1.474 235 M HN 0.451 nan 8.290 nan 0.000 0.415 236 I N 6.467 127.083 120.570 0.076 0.000 2.297 236 I HA 0.284 4.459 4.170 0.008 0.000 0.291 236 I C -0.143 175.972 176.117 -0.002 0.000 1.033 236 I CA -0.514 60.778 61.300 -0.014 0.000 1.253 236 I CB 0.620 38.559 38.000 -0.103 0.000 1.396 236 I HN 0.606 nan 8.210 nan 0.000 0.476 237 I N 5.461 126.048 120.570 0.029 0.000 2.312 237 I HA 0.313 4.488 4.170 0.008 0.000 0.291 237 I C 1.239 177.400 176.117 0.073 0.000 1.031 237 I CA 0.066 61.456 61.300 0.150 0.000 1.293 237 I CB 0.494 38.599 38.000 0.175 0.000 1.403 237 I HN 0.892 nan 8.210 nan 0.000 0.484 238 G N 4.382 113.269 108.800 0.146 0.000 2.141 238 G HA2 -0.086 3.879 3.960 0.008 0.000 0.242 238 G HA3 -0.086 3.879 3.960 0.008 0.000 0.242 238 G C 0.359 175.221 174.900 -0.063 0.000 0.982 238 G CA -0.067 45.089 45.100 0.094 0.000 0.662 238 G HN 1.186 nan 8.290 nan 0.000 0.527 239 G N -1.281 107.334 108.800 -0.308 0.000 2.488 239 G HA2 0.617 4.582 3.960 0.008 0.000 0.301 239 G HA3 0.617 4.582 3.960 0.008 0.000 0.301 239 G C -1.480 173.177 174.900 -0.405 0.000 1.339 239 G CA -0.506 44.321 45.100 -0.455 0.000 0.803 239 G HN 0.758 nan 8.290 nan 0.000 0.482 240 I N 1.222 121.678 120.570 -0.190 0.000 2.418 240 I HA 0.301 4.476 4.170 0.008 0.000 0.287 240 I C -1.242 174.906 176.117 0.052 0.000 1.008 240 I CA -0.645 60.639 61.300 -0.028 0.000 1.104 240 I CB 2.126 40.099 38.000 -0.044 0.000 1.264 240 I HN 0.362 nan 8.210 nan 0.000 0.438 241 D N 5.883 126.380 120.400 0.161 0.000 2.373 241 D HA 0.155 4.800 4.640 0.008 0.000 0.227 241 D C 0.898 177.198 176.300 0.000 0.000 1.091 241 D CA -0.268 53.827 54.000 0.158 0.000 0.840 241 D CB 0.877 41.791 40.800 0.190 0.000 1.060 241 D HN 0.519 nan 8.370 nan 0.000 0.502 242 H N 1.827 121.016 119.070 0.199 0.000 2.561 242 H HA -0.078 4.483 4.556 0.008 0.000 0.278 242 H C 1.756 176.928 175.328 -0.260 0.000 1.014 242 H CA 0.846 56.890 56.048 -0.007 0.000 1.211 242 H CB 0.256 30.004 29.762 -0.022 0.000 1.365 242 H HN 0.388 nan 8.280 nan 0.000 0.594 243 S N 0.309 115.965 115.700 -0.073 0.000 2.527 243 S HA 0.028 4.503 4.470 0.008 0.000 0.222 243 S C 1.850 176.349 174.600 -0.168 0.000 0.985 243 S CA -0.010 58.121 58.200 -0.115 0.000 0.921 243 S CB -0.369 62.797 63.200 -0.057 0.000 0.772 243 S HN 0.274 nan 8.310 nan 0.000 0.529 244 L N 0.522 121.596 121.223 -0.248 0.000 2.599 244 L HA 0.292 4.637 4.340 0.008 0.000 0.230 244 L C 0.380 177.138 176.870 -0.187 0.000 1.141 244 L CA -0.125 54.511 54.840 -0.340 0.000 0.877 244 L CB -0.474 41.124 42.059 -0.768 0.000 1.009 244 L HN 0.572 nan 8.230 nan 0.000 0.447 245 Y N -2.513 117.667 120.300 -0.199 0.000 2.655 245 Y HA 0.679 5.233 4.550 0.008 0.000 0.336 245 Y C -0.328 175.591 175.900 0.032 0.000 1.154 245 Y CA -1.652 56.432 58.100 -0.027 0.000 1.055 245 Y CB 0.858 39.380 38.460 0.103 0.000 1.295 245 Y HN -0.102 nan 8.280 nan 0.000 0.465 246 T N -0.944 113.714 114.554 0.174 0.000 2.924 246 T HA 0.784 5.139 4.350 0.008 0.000 0.291 246 T C 0.405 175.235 174.700 0.217 0.000 1.045 246 T CA -0.219 61.924 62.100 0.072 0.000 1.015 246 T CB 1.087 69.991 68.868 0.061 0.000 1.103 246 T HN 2.296 nan 8.240 nan 0.000 0.496 247 G N 1.568 110.452 108.800 0.141 0.000 2.598 247 G HA2 -0.075 3.890 3.960 0.008 0.000 0.244 247 G HA3 -0.075 3.890 3.960 0.008 0.000 0.244 247 G C -0.202 174.871 174.900 0.288 0.000 1.302 247 G CA -0.253 44.960 45.100 0.188 0.000 0.903 247 G HN 1.251 nan 8.290 nan 0.000 0.575 248 S N -0.501 115.350 115.700 0.253 0.000 2.617 248 S HA 0.656 5.130 4.470 0.008 0.000 0.283 248 S C 0.449 175.106 174.600 0.095 0.000 1.189 248 S CA -0.587 57.718 58.200 0.175 0.000 1.036 248 S CB 1.410 64.629 63.200 0.031 0.000 1.014 248 S HN 0.638 nan 8.310 nan 0.000 0.522 249 L N 2.191 123.344 121.223 -0.116 0.000 2.319 249 L HA 0.347 4.691 4.340 0.008 0.000 0.280 249 L C -1.069 175.470 176.870 -0.552 0.000 1.099 249 L CA -0.183 54.437 54.840 -0.366 0.000 0.828 249 L CB 0.410 42.163 42.059 -0.510 0.000 1.150 249 L HN 0.633 nan 8.230 nan 0.000 0.442 250 W N 2.750 123.666 121.300 -0.641 0.000 2.587 250 W HA 0.456 5.120 4.660 0.008 0.000 0.324 250 W C -0.697 175.225 176.519 -0.994 0.000 1.040 250 W CA -0.301 56.514 57.345 -0.884 0.000 1.222 250 W CB 1.030 29.641 29.460 -1.415 0.000 1.381 250 W HN 0.198 nan 8.180 nan 0.000 0.483 251 Y N 1.501 121.610 120.300 -0.318 0.000 2.360 251 Y HA 0.537 5.092 4.550 0.008 0.000 0.337 251 Y C 0.594 176.641 175.900 0.246 0.000 1.039 251 Y CA -0.772 57.297 58.100 -0.051 0.000 1.109 251 Y CB 2.045 40.462 38.460 -0.071 0.000 1.201 251 Y HN 0.169 nan 8.280 nan 0.000 0.458 252 T N 4.550 119.411 114.554 0.512 0.000 2.856 252 T HA 0.501 4.855 4.350 0.008 0.000 0.283 252 T C -2.852 172.027 174.700 0.297 0.000 1.008 252 T CA -2.626 59.758 62.100 0.473 0.000 0.997 252 T CB 1.143 70.267 68.868 0.427 0.000 0.992 252 T HN 0.253 nan 8.240 nan 0.000 0.454 253 P HA 0.254 nan 4.420 nan 0.000 0.268 253 P C -0.564 176.843 177.300 0.179 0.000 1.205 253 P CA -0.130 63.074 63.100 0.172 0.000 0.771 253 P CB 0.331 32.116 31.700 0.141 0.000 0.858 254 I N 3.774 124.450 120.570 0.176 0.000 2.379 254 I HA 0.135 4.310 4.170 0.008 0.000 0.290 254 I C 1.952 178.171 176.117 0.170 0.000 1.063 254 I CA 0.014 61.443 61.300 0.215 0.000 1.351 254 I CB 0.568 38.726 38.000 0.264 0.000 1.410 254 I HN 0.455 nan 8.210 nan 0.000 0.505 255 R N 5.767 126.380 120.500 0.189 0.000 2.081 255 R HA -0.008 4.337 4.340 0.008 0.000 0.235 255 R C 0.764 177.139 176.300 0.126 0.000 1.131 255 R CA 1.360 57.554 56.100 0.157 0.000 0.960 255 R CB 0.293 30.705 30.300 0.186 0.000 0.856 255 R HN 0.612 nan 8.270 nan 0.000 0.436 256 R N -0.142 120.468 120.500 0.183 0.000 2.594 256 R HA 0.107 4.452 4.340 0.008 0.000 0.265 256 R C -1.621 174.779 176.300 0.168 0.000 1.070 256 R CA -0.511 55.647 56.100 0.097 0.000 0.909 256 R CB 1.600 31.887 30.300 -0.022 0.000 1.243 256 R HN 0.086 nan 8.270 nan 0.000 0.455 257 E N 4.861 124.990 120.200 -0.117 0.000 1.861 257 E HA 0.095 4.450 4.350 0.008 0.000 0.263 257 E C -0.234 176.277 176.600 -0.148 0.000 1.137 257 E CA -0.055 56.005 56.400 -0.568 0.000 0.944 257 E CB 0.326 29.412 29.700 -1.024 0.000 1.092 257 E HN 0.484 nan 8.360 nan 0.000 0.420 258 W N 1.993 123.232 121.300 -0.101 0.000 4.500 258 W HA 0.163 4.827 4.660 0.007 0.000 0.166 258 W C -0.413 176.081 176.519 -0.042 0.000 3.462 258 W CA -0.266 57.050 57.345 -0.048 0.000 1.183 258 W CB -0.422 28.998 29.460 -0.067 0.000 2.096 258 W HN 0.072 nan 8.180 nan 0.000 0.378 259 Y N 0.763 120.817 120.300 -0.411 0.000 2.282 259 Y HA 0.315 4.871 4.550 0.009 0.000 0.335 259 Y C -0.096 175.709 175.900 -0.158 0.000 1.335 259 Y CA -0.295 57.576 58.100 -0.382 0.000 1.529 259 Y CB 0.054 38.148 38.460 -0.611 0.000 1.429 259 Y HN -0.149 nan 8.280 nan 0.000 0.563 260 Y N 0.908 121.392 120.300 0.307 0.000 2.594 260 Y HA 0.115 4.670 4.550 0.008 0.000 0.344 260 Y C 0.365 176.407 175.900 0.236 0.000 1.185 260 Y CA -0.341 57.958 58.100 0.332 0.000 1.565 260 Y CB -0.248 38.434 38.460 0.371 0.000 1.415 260 Y HN 0.409 nan 8.280 nan 0.000 0.488 261 E N 3.143 123.539 120.200 0.326 0.000 2.259 261 E HA 0.469 4.824 4.350 0.008 0.000 0.281 261 E C -0.784 175.969 176.600 0.256 0.000 1.027 261 E CA -0.590 55.974 56.400 0.273 0.000 0.838 261 E CB 0.844 30.786 29.700 0.404 0.000 1.066 261 E HN 0.437 nan 8.360 nan 0.000 0.401 262 V N 1.598 121.630 119.914 0.197 0.000 3.155 262 V HA 0.639 4.764 4.120 0.008 0.000 0.313 262 V C -0.462 175.709 176.094 0.128 0.000 1.162 262 V CA -1.012 61.386 62.300 0.163 0.000 1.048 262 V CB 1.671 33.581 31.823 0.145 0.000 1.092 262 V HN 0.620 nan 8.190 nan 0.000 0.447 263 I N 1.731 122.359 120.570 0.097 0.000 2.418 263 I HA 0.482 4.656 4.170 0.008 0.000 0.287 263 I C -0.726 175.407 176.117 0.027 0.000 1.008 263 I CA -0.409 60.940 61.300 0.083 0.000 1.104 263 I CB 1.813 39.871 38.000 0.096 0.000 1.264 263 I HN 0.497 nan 8.210 nan 0.000 0.438 264 I N 6.706 127.298 120.570 0.036 0.000 2.342 264 I HA 0.119 4.294 4.170 0.008 0.000 0.291 264 I C 1.127 177.290 176.117 0.075 0.000 1.010 264 I CA -0.251 61.039 61.300 -0.016 0.000 1.308 264 I CB 1.624 39.596 38.000 -0.047 0.000 1.400 264 I HN 0.497 nan 8.210 nan 0.000 0.488 265 V N 2.859 122.787 119.914 0.024 0.000 3.645 265 V HA 0.403 4.528 4.120 0.008 0.000 0.275 265 V C 0.490 176.616 176.094 0.053 0.000 1.356 265 V CA 0.052 62.391 62.300 0.066 0.000 1.051 265 V CB -0.070 31.763 31.823 0.017 0.000 0.828 265 V HN 0.880 nan 8.190 nan 0.000 0.441 266 R N -0.347 120.122 120.500 -0.051 0.000 2.634 266 R HA 0.664 5.009 4.340 0.008 0.000 0.263 266 R C -2.497 173.630 176.300 -0.288 0.000 1.060 266 R CA -0.363 55.626 56.100 -0.184 0.000 0.898 266 R CB 2.578 32.527 30.300 -0.585 0.000 1.253 266 R HN 0.051 nan 8.270 nan 0.000 0.461 267 V N 2.819 122.516 119.914 -0.362 0.000 2.638 267 V HA 0.489 4.614 4.120 0.008 0.000 0.306 267 V C -0.791 175.215 176.094 -0.146 0.000 1.052 267 V CA -0.722 61.374 62.300 -0.340 0.000 0.885 267 V CB 2.002 33.445 31.823 -0.633 0.000 0.999 267 V HN 0.787 nan 8.190 nan 0.000 0.424 268 E N 4.371 124.534 120.200 -0.061 0.000 2.288 268 E HA 0.608 4.963 4.350 0.008 0.000 0.268 268 E C -1.511 175.081 176.600 -0.013 0.000 0.885 268 E CA -0.881 55.506 56.400 -0.021 0.000 0.767 268 E CB 2.807 32.528 29.700 0.034 0.000 1.220 268 E HN 0.359 nan 8.360 nan 0.000 0.427 269 I N 3.018 123.587 120.570 -0.001 0.000 2.382 269 I HA 0.191 4.366 4.170 0.008 0.000 0.285 269 I C -0.138 176.005 176.117 0.043 0.000 1.007 269 I CA -0.723 60.591 61.300 0.023 0.000 1.142 269 I CB 0.736 38.743 38.000 0.011 0.000 1.289 269 I HN 0.580 nan 8.210 nan 0.000 0.453 270 N N 5.185 123.927 118.700 0.070 0.000 2.727 270 N HA -0.214 4.530 4.740 0.008 0.000 0.249 270 N C 1.232 176.768 175.510 0.043 0.000 1.048 270 N CA 1.352 54.442 53.050 0.068 0.000 0.714 270 N CB -0.829 37.703 38.487 0.074 0.000 0.959 270 N HN 1.119 nan 8.380 nan 0.000 0.544 271 G N -1.051 107.771 108.800 0.036 0.000 2.212 271 G HA2 -0.387 3.578 3.960 0.008 0.000 0.266 271 G HA3 -0.387 3.578 3.960 0.008 0.000 0.266 271 G C -0.064 174.840 174.900 0.006 0.000 0.978 271 G CA 0.692 45.807 45.100 0.025 0.000 0.632 271 G HN 0.688 nan 8.290 nan 0.000 0.537 272 Q N 1.030 120.833 119.800 0.004 0.000 2.294 272 Q HA 0.426 4.771 4.340 0.008 0.000 0.257 272 Q C -0.431 175.555 176.000 -0.022 0.000 0.955 272 Q CA -0.642 55.155 55.803 -0.009 0.000 0.936 272 Q CB 0.587 29.322 28.738 -0.005 0.000 1.188 272 Q HN 0.231 nan 8.270 nan 0.000 0.420 273 D N 3.656 124.033 120.400 -0.038 0.000 2.450 273 D HA -0.097 4.548 4.640 0.008 0.000 0.247 273 D C 0.640 176.929 176.300 -0.018 0.000 1.162 273 D CA 0.046 54.016 54.000 -0.050 0.000 0.879 273 D CB 0.931 41.689 40.800 -0.069 0.000 1.163 273 D HN 0.624 nan 8.370 nan 0.000 0.472 274 L N 4.397 125.622 121.223 0.004 0.000 2.376 274 L HA -0.009 4.336 4.340 0.008 0.000 0.219 274 L C 1.541 178.447 176.870 0.060 0.000 1.133 274 L CA 1.173 56.037 54.840 0.040 0.000 0.816 274 L CB -0.706 41.395 42.059 0.070 0.000 0.933 274 L HN 0.820 nan 8.230 nan 0.000 0.449 275 K N -0.528 119.907 120.400 0.058 0.000 3.071 275 K HA -0.240 4.085 4.320 0.008 0.000 0.265 275 K C -0.347 176.249 176.600 -0.006 0.000 1.060 275 K CA 0.631 56.929 56.287 0.019 0.000 0.767 275 K CB -1.153 31.340 32.500 -0.012 0.000 1.241 275 K HN 0.404 nan 8.250 nan 0.000 0.486 276 M N 0.768 120.368 119.600 -0.000 0.000 2.409 276 M HA 0.152 4.637 4.480 0.008 0.000 0.329 276 M C 0.268 176.385 176.300 -0.306 0.000 1.180 276 M CA -0.751 54.446 55.300 -0.172 0.000 1.053 276 M CB 0.860 33.309 32.600 -0.252 0.000 1.586 276 M HN 0.078 nan 8.290 nan 0.000 0.461 277 D N 1.453 121.690 120.400 -0.272 0.000 2.472 277 D HA -0.033 4.612 4.640 0.008 0.000 0.248 277 D C 1.089 177.143 176.300 -0.410 0.000 1.174 277 D CA -0.131 53.726 54.000 -0.238 0.000 0.883 277 D CB 0.930 41.628 40.800 -0.170 0.000 1.149 277 D HN 0.857 nan 8.370 nan 0.000 0.488 278 c N 3.640 122.059 118.600 -0.302 0.000 2.409 278 c HA -0.048 4.527 4.570 0.008 0.000 0.288 278 c C 2.208 176.184 174.090 -0.191 0.000 1.395 278 c CA 0.138 56.291 56.329 -0.292 0.000 1.792 278 c CB -0.825 41.700 42.510 0.025 0.000 1.847 278 c HN 0.703 nan 8.230 nan 0.000 0.534 279 K N 0.837 121.158 120.400 -0.132 0.000 2.211 279 K HA -0.098 4.226 4.320 0.008 0.000 0.203 279 K C 2.066 178.647 176.600 -0.032 0.000 1.050 279 K CA 1.183 57.465 56.287 -0.008 0.000 0.945 279 K CB -0.127 32.391 32.500 0.030 0.000 0.732 279 K HN 0.478 nan 8.250 nan 0.000 0.451 280 E N -0.080 120.000 120.200 -0.200 0.000 2.153 280 E HA -0.192 4.162 4.350 0.008 0.000 0.194 280 E C 1.630 178.229 176.600 -0.002 0.000 0.988 280 E CA 1.211 57.518 56.400 -0.156 0.000 0.811 280 E CB -0.217 29.324 29.700 -0.265 0.000 0.746 280 E HN 0.568 nan 8.360 nan 0.000 0.466 281 Y N 0.548 120.875 120.300 0.043 0.000 2.509 281 Y HA -0.010 4.545 4.550 0.008 0.000 0.293 281 Y C 1.327 177.252 175.900 0.042 0.000 1.133 281 Y CA 0.230 58.350 58.100 0.032 0.000 1.283 281 Y CB 0.228 38.691 38.460 0.006 0.000 1.001 281 Y HN 0.004 nan 8.280 nan 0.000 0.555 282 N N -0.984 117.838 118.700 0.203 0.000 2.351 282 N HA -0.011 4.733 4.740 0.008 0.000 0.254 282 N C -1.189 174.407 175.510 0.143 0.000 1.241 282 N CA -0.091 53.057 53.050 0.163 0.000 0.883 282 N CB 0.301 38.897 38.487 0.183 0.000 1.202 282 N HN 0.186 nan 8.380 nan 0.000 0.512 283 Y N 3.073 123.332 120.300 -0.068 0.000 2.404 283 Y HA 0.159 4.714 4.550 0.008 0.000 0.344 283 Y C 0.668 176.438 175.900 -0.217 0.000 0.970 283 Y CA -1.106 56.819 58.100 -0.291 0.000 1.180 283 Y CB 0.501 38.761 38.460 -0.334 0.000 1.138 283 Y HN 0.006 nan 8.280 nan 0.000 0.510 284 D N 3.804 123.798 120.400 -0.678 0.000 2.349 284 D HA 0.099 4.744 4.640 0.008 0.000 0.214 284 D C -0.542 175.802 176.300 0.073 0.000 1.063 284 D CA 0.093 53.838 54.000 -0.425 0.000 0.847 284 D CB 0.081 40.675 40.800 -0.344 0.000 0.933 284 D HN 0.623 nan 8.370 nan 0.000 0.513 285 K N -2.290 118.120 120.400 0.016 0.000 2.685 285 K HA 0.548 4.873 4.320 0.008 0.000 0.290 285 K C -1.625 174.984 176.600 0.015 0.000 1.018 285 K CA -0.855 55.493 56.287 0.102 0.000 0.860 285 K CB 0.959 33.536 32.500 0.127 0.000 1.498 285 K HN -0.185 nan 8.250 nan 0.000 0.390 286 S N 1.125 116.852 115.700 0.046 0.000 2.561 286 S HA 0.646 5.121 4.470 0.008 0.000 0.303 286 S C -0.522 174.085 174.600 0.013 0.000 1.110 286 S CA -0.860 57.351 58.200 0.019 0.000 1.034 286 S CB 0.534 63.767 63.200 0.054 0.000 1.010 286 S HN 0.573 nan 8.310 nan 0.000 0.482 287 I N -0.573 119.980 120.570 -0.028 0.000 2.892 287 I HA 0.794 4.969 4.170 0.008 0.000 0.306 287 I C -1.212 174.964 176.117 0.098 0.000 1.078 287 I CA -1.291 60.021 61.300 0.020 0.000 1.032 287 I CB 1.843 39.766 38.000 -0.128 0.000 1.229 287 I HN 0.241 nan 8.210 nan 0.000 0.435 288 V N 2.781 122.821 119.914 0.209 0.000 2.350 288 V HA 0.389 4.514 4.120 0.008 0.000 0.276 288 V C -0.894 175.361 176.094 0.268 0.000 1.028 288 V CA 0.084 62.526 62.300 0.237 0.000 0.860 288 V CB 0.880 32.846 31.823 0.239 0.000 0.990 288 V HN 0.754 nan 8.190 nan 0.000 0.453 289 D N 2.924 123.436 120.400 0.185 0.000 2.358 289 D HA 0.214 4.859 4.640 0.008 0.000 0.253 289 D C 1.036 177.403 176.300 0.111 0.000 1.288 289 D CA -0.121 53.967 54.000 0.147 0.000 0.950 289 D CB 1.831 42.686 40.800 0.092 0.000 1.197 289 D HN 0.470 nan 8.370 nan 0.000 0.550 290 S N 1.264 117.020 115.700 0.094 0.000 2.507 290 S HA 0.021 4.496 4.470 0.008 0.000 0.235 290 S C 1.708 176.336 174.600 0.048 0.000 0.988 290 S CA 0.513 58.755 58.200 0.070 0.000 0.944 290 S CB 0.104 63.319 63.200 0.024 0.000 0.762 290 S HN 0.394 nan 8.310 nan 0.000 0.526 291 G N 0.309 109.122 108.800 0.023 0.000 3.233 291 G HA2 0.360 4.325 3.960 0.008 0.000 0.227 291 G HA3 0.360 4.325 3.960 0.008 0.000 0.227 291 G C -0.082 174.815 174.900 -0.006 0.000 1.175 291 G CA -0.156 44.930 45.100 -0.024 0.000 0.781 291 G HN 0.460 nan 8.290 nan 0.000 0.542 292 T N -0.379 114.193 114.554 0.029 0.000 2.881 292 T HA 0.343 4.698 4.350 0.008 0.000 0.290 292 T C 1.170 175.898 174.700 0.047 0.000 1.000 292 T CA -0.403 61.714 62.100 0.028 0.000 0.978 292 T CB 2.059 70.939 68.868 0.021 0.000 0.997 292 T HN -0.050 nan 8.240 nan 0.000 0.443 293 T N 2.954 117.533 114.554 0.043 0.000 2.701 293 T HA -0.031 4.324 4.350 0.008 0.000 0.263 293 T C 1.094 175.823 174.700 0.048 0.000 1.040 293 T CA 1.100 63.233 62.100 0.055 0.000 1.147 293 T CB -0.124 68.770 68.868 0.042 0.000 0.865 293 T HN 0.431 nan 8.240 nan 0.000 0.426 294 N N 1.298 120.009 118.700 0.019 0.000 2.445 294 N HA 0.334 5.079 4.740 0.008 0.000 0.264 294 N C -0.684 174.827 175.510 0.002 0.000 1.227 294 N CA -0.689 52.359 53.050 -0.002 0.000 0.963 294 N CB 0.256 38.720 38.487 -0.040 0.000 1.188 294 N HN 0.094 nan 8.380 nan 0.000 0.491 295 L N 1.300 122.515 121.223 -0.013 0.000 2.315 295 L HA 0.252 4.597 4.340 0.008 0.000 0.283 295 L C -0.171 176.687 176.870 -0.019 0.000 1.089 295 L CA 0.144 54.980 54.840 -0.005 0.000 0.833 295 L CB -0.235 41.816 42.059 -0.014 0.000 1.170 295 L HN 0.353 nan 8.230 nan 0.000 0.442 296 R N 5.991 126.482 120.500 -0.015 0.000 2.393 296 R HA 0.691 5.036 4.340 0.008 0.000 0.310 296 R C -1.213 175.089 176.300 0.002 0.000 0.968 296 R CA -0.753 55.330 56.100 -0.028 0.000 0.867 296 R CB 1.421 31.687 30.300 -0.057 0.000 1.124 296 R HN 0.609 nan 8.270 nan 0.000 0.450 297 L N 3.600 124.850 121.223 0.046 0.000 2.362 297 L HA 0.500 4.845 4.340 0.008 0.000 0.271 297 L C -2.332 174.595 176.870 0.095 0.000 1.002 297 L CA -2.690 52.211 54.840 0.101 0.000 0.818 297 L CB 2.286 44.466 42.059 0.201 0.000 1.298 297 L HN 0.253 nan 8.230 nan 0.000 0.420 298 P HA -0.061 nan 4.420 nan 0.000 0.265 298 P C 0.345 177.730 177.300 0.142 0.000 1.187 298 P CA 0.199 63.349 63.100 0.085 0.000 0.766 298 P CB 0.631 32.410 31.700 0.132 0.000 0.820 299 K N 4.017 124.484 120.400 0.112 0.000 2.049 299 K HA -0.304 4.021 4.320 0.008 0.000 0.219 299 K C 1.355 178.068 176.600 0.189 0.000 1.056 299 K CA 2.196 58.568 56.287 0.143 0.000 0.946 299 K CB -0.164 32.395 32.500 0.099 0.000 0.723 299 K HN 0.308 nan 8.250 nan 0.000 0.453 300 K N -0.089 120.394 120.400 0.139 0.000 2.147 300 K HA -0.092 4.233 4.320 0.008 0.000 0.205 300 K C 2.029 178.696 176.600 0.112 0.000 1.049 300 K CA 1.408 57.755 56.287 0.100 0.000 0.936 300 K CB 0.047 32.574 32.500 0.045 0.000 0.722 300 K HN 0.049 nan 8.250 nan 0.000 0.446 301 V N 0.877 120.883 119.914 0.153 0.000 2.453 301 V HA -0.199 3.925 4.120 0.008 0.000 0.247 301 V C 1.905 178.095 176.094 0.159 0.000 1.048 301 V CA 1.382 63.788 62.300 0.177 0.000 1.049 301 V CB -0.498 31.473 31.823 0.246 0.000 0.672 301 V HN 0.206 nan 8.190 nan 0.000 0.457 302 F N 1.569 121.556 119.950 0.061 0.000 2.102 302 F HA -0.177 4.355 4.527 0.008 0.000 0.298 302 F C 2.374 178.206 175.800 0.053 0.000 1.105 302 F CA 2.086 60.121 58.000 0.058 0.000 1.239 302 F CB -0.241 38.794 39.000 0.059 0.000 0.991 302 F HN 0.205 nan 8.300 nan 0.000 0.474 303 E N 0.246 120.487 120.200 0.069 0.000 2.085 303 E HA -0.223 4.132 4.350 0.008 0.000 0.194 303 E C 2.364 178.888 176.600 -0.128 0.000 0.994 303 E CA 1.156 57.527 56.400 -0.049 0.000 0.801 303 E CB -0.477 29.262 29.700 0.064 0.000 0.743 303 E HN 0.516 nan 8.360 nan 0.000 0.453 304 A N 1.416 124.200 122.820 -0.060 0.000 1.898 304 A HA -0.033 4.291 4.320 0.008 0.000 0.216 304 A C 2.386 179.909 177.584 -0.101 0.000 1.181 304 A CA 1.506 53.507 52.037 -0.059 0.000 0.620 304 A CB -0.565 18.437 19.000 0.003 0.000 0.819 304 A HN 0.283 nan 8.150 nan 0.000 0.442 305 A N -0.491 122.261 122.820 -0.113 0.000 1.902 305 A HA 0.001 4.325 4.320 0.008 0.000 0.217 305 A C 2.204 179.666 177.584 -0.203 0.000 1.181 305 A CA 1.789 53.750 52.037 -0.127 0.000 0.623 305 A CB -0.916 18.026 19.000 -0.096 0.000 0.818 305 A HN 0.388 nan 8.150 nan 0.000 0.443 306 V N 0.301 119.994 119.914 -0.368 0.000 2.427 306 V HA -0.252 3.873 4.120 0.008 0.000 0.248 306 V C 2.514 178.332 176.094 -0.461 0.000 1.051 306 V CA 2.307 64.329 62.300 -0.464 0.000 1.048 306 V CB -0.656 30.767 31.823 -0.666 0.000 0.666 306 V HN 0.692 nan 8.190 nan 0.000 0.456 307 K N -0.060 120.142 120.400 -0.330 0.000 2.057 307 K HA -0.198 4.126 4.320 0.008 0.000 0.207 307 K C 2.462 178.934 176.600 -0.212 0.000 1.049 307 K CA 1.767 57.896 56.287 -0.264 0.000 0.931 307 K CB -0.245 32.152 32.500 -0.171 0.000 0.714 307 K HN 0.405 nan 8.250 nan 0.000 0.440 308 S N 0.370 115.974 115.700 -0.160 0.000 2.387 308 S HA -0.019 4.456 4.470 0.008 0.000 0.226 308 S C 1.864 176.417 174.600 -0.079 0.000 1.026 308 S CA 0.776 58.918 58.200 -0.097 0.000 0.972 308 S CB -0.170 62.994 63.200 -0.062 0.000 0.814 308 S HN 0.343 nan 8.310 nan 0.000 0.477 309 I N 1.064 121.575 120.570 -0.098 0.000 2.315 309 I HA -0.137 4.037 4.170 0.008 0.000 0.248 309 I C 2.460 178.553 176.117 -0.039 0.000 1.117 309 I CA 1.034 62.342 61.300 0.014 0.000 1.404 309 I CB -0.237 37.836 38.000 0.121 0.000 1.071 309 I HN 0.252 nan 8.210 nan 0.000 0.419 310 K N 1.077 121.279 120.400 -0.331 0.000 2.057 310 K HA -0.116 4.209 4.320 0.008 0.000 0.207 310 K C 2.306 178.850 176.600 -0.094 0.000 1.049 310 K CA 1.503 57.599 56.287 -0.319 0.000 0.931 310 K CB -0.268 31.896 32.500 -0.559 0.000 0.714 310 K HN 0.283 nan 8.250 nan 0.000 0.440 311 A N 1.498 124.256 122.820 -0.104 0.000 1.933 311 A HA -0.108 4.217 4.320 0.008 0.000 0.218 311 A C 2.341 179.915 177.584 -0.018 0.000 1.175 311 A CA 1.831 53.836 52.037 -0.055 0.000 0.628 311 A CB -0.608 18.358 19.000 -0.057 0.000 0.814 311 A HN 0.338 nan 8.150 nan 0.000 0.444 312 A N -0.004 122.817 122.820 0.003 0.000 1.968 312 A HA 0.030 4.354 4.320 0.008 0.000 0.217 312 A C 2.142 179.735 177.584 0.016 0.000 1.169 312 A CA 1.821 53.874 52.037 0.027 0.000 0.638 312 A CB -0.568 18.474 19.000 0.070 0.000 0.812 312 A HN 0.998 nan 8.150 nan 0.000 0.446 313 S N -0.129 115.581 115.700 0.017 0.000 2.582 313 S HA 0.077 4.552 4.470 0.008 0.000 0.234 313 S C 1.345 175.954 174.600 0.015 0.000 0.961 313 S CA 0.592 58.758 58.200 -0.056 0.000 0.953 313 S CB -0.453 62.638 63.200 -0.182 0.000 0.800 313 S HN 0.734 nan 8.310 nan 0.000 0.471 314 S N 1.836 117.544 115.700 0.013 0.000 2.493 314 S HA -0.161 4.314 4.470 0.008 0.000 0.243 314 S C 1.818 176.404 174.600 -0.025 0.000 0.991 314 S CA 1.290 59.494 58.200 0.006 0.000 0.957 314 S CB -1.475 61.719 63.200 -0.010 0.000 0.756 314 S HN 0.780 nan 8.310 nan 0.000 0.521 315 T N -1.129 113.403 114.554 -0.037 0.000 3.072 315 T HA 0.135 4.490 4.350 0.008 0.000 0.266 315 T C 0.303 174.954 174.700 -0.082 0.000 1.127 315 T CA 0.309 62.379 62.100 -0.050 0.000 1.107 315 T CB -0.373 68.470 68.868 -0.042 0.000 0.910 315 T HN 0.605 nan 8.240 nan 0.000 0.513 316 E N 0.558 120.685 120.200 -0.122 0.000 2.256 316 E HA 0.510 4.865 4.350 0.008 0.000 0.268 316 E C -1.281 175.032 176.600 -0.478 0.000 0.877 316 E CA -1.057 55.161 56.400 -0.304 0.000 0.757 316 E CB 1.866 31.368 29.700 -0.330 0.000 1.183 316 E HN -0.024 nan 8.360 nan 0.000 0.418 317 K N 2.787 122.897 120.400 -0.485 0.000 2.227 317 K HA 0.384 4.709 4.320 0.008 0.000 0.280 317 K C -1.701 174.560 176.600 -0.565 0.000 1.041 317 K CA -0.134 55.958 56.287 -0.324 0.000 0.905 317 K CB 0.296 32.710 32.500 -0.143 0.000 1.068 317 K HN 0.283 nan 8.250 nan 0.000 0.470 318 F N 5.603 125.633 119.950 0.134 0.000 2.508 318 F HA 0.440 4.972 4.527 0.008 0.000 0.325 318 F C -1.665 174.216 175.800 0.134 0.000 1.090 318 F CA -2.139 55.844 58.000 -0.028 0.000 0.945 318 F CB 1.555 40.329 39.000 -0.376 0.000 1.156 318 F HN 0.526 nan 8.300 nan 0.000 0.463 319 P HA -0.012 nan 4.420 nan 0.000 0.267 319 P C -0.155 177.336 177.300 0.318 0.000 1.200 319 P CA -0.033 63.192 63.100 0.208 0.000 0.772 319 P CB 1.162 32.934 31.700 0.119 0.000 0.855 320 D N 2.464 123.043 120.400 0.298 0.000 2.190 320 D HA -0.128 4.517 4.640 0.008 0.000 0.200 320 D C 2.201 178.675 176.300 0.291 0.000 0.992 320 D CA 1.870 56.075 54.000 0.341 0.000 0.854 320 D CB -0.878 40.059 40.800 0.229 0.000 0.936 320 D HN 0.651 nan 8.370 nan 0.000 0.462 321 G N 0.101 109.029 108.800 0.212 0.000 2.450 321 G HA2 -0.284 3.681 3.960 0.008 0.000 0.220 321 G HA3 -0.284 3.681 3.960 0.008 0.000 0.220 321 G C 1.436 176.441 174.900 0.176 0.000 1.130 321 G CA 0.360 45.563 45.100 0.171 0.000 0.760 321 G HN 0.271 nan 8.290 nan 0.000 0.557 322 F N 0.368 120.317 119.950 -0.002 0.000 2.113 322 F HA 0.015 4.547 4.527 0.008 0.000 0.297 322 F C 2.247 177.970 175.800 -0.128 0.000 1.103 322 F CA 1.127 59.034 58.000 -0.155 0.000 1.248 322 F CB -0.355 38.404 39.000 -0.401 0.000 0.999 322 F HN 0.225 nan 8.300 nan 0.000 0.475 323 W N 0.492 121.777 121.300 -0.026 0.000 2.525 323 W HA -0.014 4.650 4.660 0.008 0.000 0.259 323 W C 1.794 178.411 176.519 0.163 0.000 1.253 323 W CA 0.365 57.608 57.345 -0.169 0.000 1.262 323 W CB -0.454 28.968 29.460 -0.062 0.000 1.122 323 W HN -0.005 nan 8.180 nan 0.000 0.607 324 L N 0.401 121.818 121.223 0.323 0.000 2.599 324 L HA 0.230 4.575 4.340 0.008 0.000 0.230 324 L C 1.914 178.900 176.870 0.193 0.000 1.141 324 L CA 0.689 55.695 54.840 0.276 0.000 0.877 324 L CB -0.957 41.218 42.059 0.193 0.000 1.009 324 L HN 0.254 nan 8.230 nan 0.000 0.447 325 G N 0.364 109.263 108.800 0.165 0.000 2.155 325 G HA2 -0.301 3.663 3.960 0.008 0.000 0.257 325 G HA3 -0.301 3.663 3.960 0.008 0.000 0.257 325 G C 0.718 175.655 174.900 0.061 0.000 0.983 325 G CA 0.722 45.878 45.100 0.093 0.000 0.676 325 G HN 0.523 nan 8.290 nan 0.000 0.528 326 E N -0.562 119.682 120.200 0.073 0.000 2.244 326 E HA 0.080 4.434 4.350 0.008 0.000 0.196 326 E C 1.342 177.988 176.600 0.077 0.000 0.939 326 E CA 0.793 57.235 56.400 0.070 0.000 0.884 326 E CB 0.124 29.869 29.700 0.074 0.000 0.850 326 E HN 0.841 nan 8.360 nan 0.000 0.481 327 Q N 1.441 121.301 119.800 0.101 0.000 2.309 327 Q HA 0.454 4.799 4.340 0.008 0.000 0.264 327 Q C -0.465 175.633 176.000 0.165 0.000 1.008 327 Q CA -1.152 54.718 55.803 0.111 0.000 0.853 327 Q CB 1.561 30.359 28.738 0.100 0.000 1.314 327 Q HN -0.047 nan 8.270 nan 0.000 0.448 328 L N 0.415 121.708 121.223 0.115 0.000 2.439 328 L HA 0.695 5.040 4.340 0.008 0.000 0.261 328 L C -0.191 176.710 176.870 0.052 0.000 1.153 328 L CA -0.681 54.233 54.840 0.123 0.000 0.808 328 L CB 0.735 42.827 42.059 0.056 0.000 1.126 328 L HN 0.552 nan 8.230 nan 0.000 0.460 329 V N -1.747 118.156 119.914 -0.017 0.000 2.680 329 V HA 0.828 4.953 4.120 0.008 0.000 0.309 329 V C -0.388 175.495 176.094 -0.352 0.000 1.052 329 V CA -0.581 61.529 62.300 -0.316 0.000 0.908 329 V CB 1.043 32.458 31.823 -0.681 0.000 1.001 329 V HN 1.061 nan 8.190 nan 0.000 0.431 330 c N 3.937 122.245 118.600 -0.487 0.000 2.634 330 c HA 0.792 5.367 4.570 0.008 0.000 0.313 330 c C -0.704 173.113 174.090 -0.455 0.000 1.198 330 c CA -0.462 55.682 56.329 -0.309 0.000 1.605 330 c CB 1.549 43.969 42.510 -0.150 0.000 2.196 330 c HN 0.989 nan 8.230 nan 0.000 0.486 331 W N 0.912 122.233 121.300 0.035 0.000 2.864 331 W HA 0.428 5.093 4.660 0.008 0.000 0.343 331 W C -0.141 176.386 176.519 0.013 0.000 1.109 331 W CA -0.470 56.887 57.345 0.021 0.000 1.192 331 W CB 1.172 30.640 29.460 0.013 0.000 1.426 331 W HN 0.703 nan 8.180 nan 0.000 0.529 332 Q N 1.562 121.509 119.800 0.245 0.000 2.349 332 Q HA 0.272 4.617 4.340 0.008 0.000 0.287 332 Q C 0.423 176.506 176.000 0.140 0.000 1.044 332 Q CA 0.114 56.000 55.803 0.139 0.000 0.918 332 Q CB 0.860 29.660 28.738 0.103 0.000 1.242 332 Q HN 0.471 nan 8.270 nan 0.000 0.405 333 A N 3.333 126.210 122.820 0.095 0.000 2.592 333 A HA 0.206 4.530 4.320 0.008 0.000 0.250 333 A C 1.274 178.908 177.584 0.083 0.000 1.017 333 A CA 0.953 53.039 52.037 0.081 0.000 0.794 333 A CB -1.068 17.959 19.000 0.045 0.000 0.917 333 A HN 1.443 nan 8.150 nan 0.000 0.515 334 G N 1.797 110.658 108.800 0.101 0.000 2.184 334 G HA2 -0.280 3.684 3.960 0.008 0.000 0.264 334 G HA3 -0.280 3.684 3.960 0.008 0.000 0.264 334 G C 0.918 175.861 174.900 0.071 0.000 0.975 334 G CA 1.336 46.493 45.100 0.095 0.000 0.642 334 G HN 2.236 nan 8.290 nan 0.000 0.536 335 T N -1.413 113.171 114.554 0.050 0.000 3.105 335 T HA 0.395 4.750 4.350 0.008 0.000 0.253 335 T C 0.931 175.478 174.700 -0.255 0.000 1.047 335 T CA 0.915 63.000 62.100 -0.025 0.000 0.944 335 T CB 0.156 69.048 68.868 0.040 0.000 1.016 335 T HN 0.394 nan 8.240 nan 0.000 0.544 336 T N 6.011 120.342 114.554 -0.371 0.000 2.822 336 T HA 0.125 4.480 4.350 0.008 0.000 0.288 336 T C -2.018 172.008 174.700 -1.124 0.000 0.991 336 T CA -0.470 60.981 62.100 -1.081 0.000 1.176 336 T CB 0.617 68.738 68.868 -1.244 0.000 0.951 336 T HN 0.283 nan 8.240 nan 0.000 0.526 337 P HA 0.109 nan 4.420 nan 0.000 0.220 337 P C 0.301 177.421 177.300 -0.301 0.000 1.806 337 P CA -0.412 62.357 63.100 -0.551 0.000 0.976 337 P CB -0.297 31.163 31.700 -0.400 0.000 1.952 338 W N 2.309 123.529 121.300 -0.133 0.000 2.305 338 W HA -0.288 4.377 4.660 0.008 0.000 0.308 338 W C 2.097 178.673 176.519 0.095 0.000 1.226 338 W CA 1.649 58.977 57.345 -0.029 0.000 1.253 338 W CB -1.531 27.897 29.460 -0.052 0.000 1.146 338 W HN 0.312 nan 8.180 nan 0.000 0.507 339 N N 1.476 120.332 118.700 0.260 0.000 2.443 339 N HA -0.175 4.570 4.740 0.008 0.000 0.184 339 N C 1.424 177.005 175.510 0.118 0.000 1.037 339 N CA 1.809 54.960 53.050 0.168 0.000 0.896 339 N CB -0.974 37.550 38.487 0.062 0.000 0.959 339 N HN 0.430 nan 8.380 nan 0.000 0.442 340 I N -4.058 116.561 120.570 0.081 0.000 3.059 340 I HA 0.234 4.408 4.170 0.008 0.000 0.270 340 I C -0.411 175.677 176.117 -0.048 0.000 1.238 340 I CA -0.180 61.104 61.300 -0.026 0.000 1.478 340 I CB -0.222 37.702 38.000 -0.127 0.000 1.097 340 I HN -0.164 nan 8.210 nan 0.000 0.455 341 F N 4.189 124.237 119.950 0.163 0.000 2.396 341 F HA 0.491 5.023 4.527 0.008 0.000 0.343 341 F C -1.914 174.044 175.800 0.264 0.000 1.104 341 F CA -2.539 55.615 58.000 0.257 0.000 1.161 341 F CB 0.450 39.611 39.000 0.269 0.000 1.146 341 F HN -0.104 nan 8.300 nan 0.000 0.522 342 P HA 0.192 nan 4.420 nan 0.000 0.276 342 P C -0.789 176.755 177.300 0.407 0.000 1.244 342 P CA -0.278 63.030 63.100 0.346 0.000 0.801 342 P CB 1.732 33.581 31.700 0.247 0.000 1.006 343 V N 0.269 120.345 119.914 0.270 0.000 2.953 343 V HA 0.483 4.608 4.120 0.008 0.000 0.304 343 V C 0.120 176.333 176.094 0.198 0.000 1.073 343 V CA -0.543 61.908 62.300 0.251 0.000 1.064 343 V CB 0.362 32.280 31.823 0.158 0.000 1.047 343 V HN 0.316 nan 8.190 nan 0.000 0.478 344 I N 2.706 123.383 120.570 0.178 0.000 2.436 344 I HA 0.462 4.636 4.170 0.008 0.000 0.289 344 I C -0.121 176.009 176.117 0.021 0.000 1.010 344 I CA -0.171 61.171 61.300 0.070 0.000 1.098 344 I CB 1.998 40.010 38.000 0.021 0.000 1.266 344 I HN 0.700 nan 8.210 nan 0.000 0.434 345 S N 7.061 122.741 115.700 -0.032 0.000 2.454 345 S HA 0.636 5.111 4.470 0.008 0.000 0.306 345 S C -0.449 174.061 174.600 -0.151 0.000 1.100 345 S CA -0.619 57.511 58.200 -0.117 0.000 1.087 345 S CB 1.378 64.489 63.200 -0.147 0.000 1.019 345 S HN 0.356 nan 8.310 nan 0.000 0.480 346 L N 3.714 124.781 121.223 -0.261 0.000 2.305 346 L HA 0.488 4.833 4.340 0.008 0.000 0.284 346 L C -1.298 175.336 176.870 -0.393 0.000 1.013 346 L CA -0.801 53.871 54.840 -0.281 0.000 0.819 346 L CB 0.686 42.556 42.059 -0.315 0.000 1.227 346 L HN 0.606 nan 8.230 nan 0.000 0.417 347 Y N 3.925 123.970 120.300 -0.425 0.000 2.313 347 Y HA 0.496 5.050 4.550 0.008 0.000 0.332 347 Y C 0.120 175.730 175.900 -0.484 0.000 1.071 347 Y CA -0.402 57.416 58.100 -0.469 0.000 1.169 347 Y CB 1.059 39.291 38.460 -0.380 0.000 1.192 347 Y HN 0.360 nan 8.280 nan 0.000 0.487 348 L N 4.174 125.029 121.223 -0.614 0.000 2.334 348 L HA 0.475 4.820 4.340 0.008 0.000 0.276 348 L C 0.061 176.715 176.870 -0.359 0.000 1.014 348 L CA -1.090 53.411 54.840 -0.565 0.000 0.815 348 L CB 1.781 43.320 42.059 -0.868 0.000 1.268 348 L HN 0.618 nan 8.230 nan 0.000 0.428 349 M N 1.740 121.285 119.600 -0.091 0.000 2.261 349 M HA 0.142 4.627 4.480 0.008 0.000 0.350 349 M C 0.503 176.921 176.300 0.197 0.000 1.343 349 M CA 0.411 55.747 55.300 0.059 0.000 1.003 349 M CB 0.530 33.182 32.600 0.087 0.000 1.848 349 M HN 0.729 nan 8.290 nan 0.000 0.456 350 G N 3.511 112.481 108.800 0.283 0.000 2.557 350 G HA2 0.238 4.203 3.960 0.008 0.000 0.292 350 G HA3 0.238 4.203 3.960 0.008 0.000 0.292 350 G C -0.062 175.015 174.900 0.295 0.000 1.237 350 G CA -0.479 44.886 45.100 0.441 0.000 0.978 350 G HN 0.898 nan 8.290 nan 0.000 0.498 351 E N -1.482 118.877 120.200 0.265 0.000 2.442 351 E HA 0.065 4.420 4.350 0.008 0.000 0.195 351 E C 0.233 176.907 176.600 0.122 0.000 1.030 351 E CA -0.013 56.485 56.400 0.162 0.000 0.869 351 E CB 0.569 30.333 29.700 0.107 0.000 0.857 351 E HN 0.076 nan 8.360 nan 0.000 0.505 352 V N 2.047 122.047 119.914 0.144 0.000 2.481 352 V HA 0.076 4.201 4.120 0.008 0.000 0.286 352 V C 0.457 176.618 176.094 0.111 0.000 1.042 352 V CA -0.608 61.758 62.300 0.110 0.000 0.928 352 V CB 1.600 33.489 31.823 0.111 0.000 0.986 352 V HN 0.059 nan 8.190 nan 0.000 0.462 353 T N 5.423 120.026 114.554 0.082 0.000 2.923 353 T HA -0.028 4.327 4.350 0.008 0.000 0.304 353 T C 0.992 175.741 174.700 0.082 0.000 1.044 353 T CA 0.556 62.701 62.100 0.074 0.000 1.141 353 T CB -0.293 68.608 68.868 0.054 0.000 1.023 353 T HN 0.874 nan 8.240 nan 0.000 0.533 354 N N 0.766 119.514 118.700 0.081 0.000 2.708 354 N HA -0.175 4.570 4.740 0.008 0.000 0.251 354 N C -0.115 175.459 175.510 0.108 0.000 1.123 354 N CA 1.006 54.104 53.050 0.081 0.000 0.739 354 N CB -0.755 37.770 38.487 0.064 0.000 1.113 354 N HN 0.843 nan 8.380 nan 0.000 0.561 355 Q N 0.480 120.363 119.800 0.138 0.000 2.353 355 Q HA 0.580 4.925 4.340 0.008 0.000 0.268 355 Q C -0.615 175.523 176.000 0.229 0.000 1.045 355 Q CA -0.511 55.403 55.803 0.185 0.000 0.811 355 Q CB 1.570 30.427 28.738 0.199 0.000 1.305 355 Q HN 0.291 nan 8.270 nan 0.000 0.447 356 S N 2.284 118.143 115.700 0.265 0.000 2.704 356 S HA 0.876 5.351 4.470 0.008 0.000 0.296 356 S C -0.830 173.976 174.600 0.343 0.000 1.138 356 S CA -0.716 57.640 58.200 0.259 0.000 0.875 356 S CB 1.181 64.493 63.200 0.188 0.000 1.151 356 S HN 0.601 nan 8.310 nan 0.000 0.500 357 F N -1.386 118.608 119.950 0.074 0.000 2.664 357 F HA 0.881 5.412 4.527 0.008 0.000 0.317 357 F C -0.717 174.907 175.800 -0.293 0.000 1.108 357 F CA -1.347 56.549 58.000 -0.173 0.000 0.957 357 F CB 1.377 40.033 39.000 -0.573 0.000 1.365 357 F HN 0.934 nan 8.300 nan 0.000 0.475 358 R N 1.916 122.180 120.500 -0.393 0.000 2.750 358 R HA 0.839 5.184 4.340 0.008 0.000 0.281 358 R C -1.493 174.530 176.300 -0.461 0.000 0.972 358 R CA -0.950 54.671 56.100 -0.799 0.000 0.912 358 R CB 2.501 31.947 30.300 -1.422 0.000 1.187 358 R HN 0.990 nan 8.270 nan 0.000 0.464 359 I N -0.779 119.471 120.570 -0.533 0.000 2.474 359 I HA 0.535 4.710 4.170 0.008 0.000 0.294 359 I C -1.084 174.903 176.117 -0.217 0.000 1.005 359 I CA -0.714 60.325 61.300 -0.436 0.000 1.113 359 I CB 2.538 39.970 38.000 -0.947 0.000 1.289 359 I HN 0.522 nan 8.210 nan 0.000 0.436 360 T N 7.533 122.109 114.554 0.038 0.000 2.812 360 T HA 0.607 4.962 4.350 0.008 0.000 0.282 360 T C -0.114 174.711 174.700 0.207 0.000 0.990 360 T CA -0.445 61.700 62.100 0.074 0.000 0.960 360 T CB 1.351 70.230 68.868 0.018 0.000 0.948 360 T HN 0.643 nan 8.240 nan 0.000 0.438 361 I N 0.978 121.661 120.570 0.189 0.000 2.648 361 I HA 0.716 4.891 4.170 0.008 0.000 0.304 361 I C -0.928 175.295 176.117 0.176 0.000 1.009 361 I CA -1.327 60.078 61.300 0.175 0.000 1.114 361 I CB 1.326 39.465 38.000 0.231 0.000 1.293 361 I HN 0.408 nan 8.210 nan 0.000 0.449 362 L N 3.743 125.021 121.223 0.092 0.000 2.358 362 L HA 0.511 4.856 4.340 0.008 0.000 0.268 362 L C -1.476 175.300 176.870 -0.157 0.000 1.032 362 L CA -1.740 53.124 54.840 0.040 0.000 0.805 362 L CB 1.529 43.563 42.059 -0.042 0.000 1.253 362 L HN 0.464 nan 8.230 nan 0.000 0.452 363 P HA -0.153 nan 4.420 nan 0.000 0.225 363 P C 0.687 177.687 177.300 -0.500 0.000 1.148 363 P CA 1.046 63.573 63.100 -0.955 0.000 0.779 363 P CB 0.342 31.785 31.700 -0.430 0.000 0.780 364 Q N -0.333 119.186 119.800 -0.468 0.000 2.364 364 Q HA -0.132 4.213 4.340 0.008 0.000 0.209 364 Q C 2.061 177.922 176.000 -0.231 0.000 0.977 364 Q CA 1.410 56.879 55.803 -0.557 0.000 0.885 364 Q CB -0.552 27.736 28.738 -0.748 0.000 0.941 364 Q HN 0.340 nan 8.270 nan 0.000 0.464 365 Q N -1.645 118.052 119.800 -0.171 0.000 2.200 365 Q HA 0.003 4.348 4.340 0.008 0.000 0.197 365 Q C 1.295 177.316 176.000 0.035 0.000 0.953 365 Q CA 0.953 56.735 55.803 -0.036 0.000 0.851 365 Q CB -0.173 28.576 28.738 0.019 0.000 0.938 365 Q HN 0.691 nan 8.270 nan 0.000 0.488 366 Y N -1.140 119.180 120.300 0.034 0.000 2.529 366 Y HA 0.385 4.940 4.550 0.008 0.000 0.290 366 Y C -0.163 175.744 175.900 0.012 0.000 1.177 366 Y CA -0.267 57.834 58.100 0.002 0.000 1.305 366 Y CB -0.135 38.317 38.460 -0.013 0.000 1.047 366 Y HN -0.163 nan 8.280 nan 0.000 0.522 367 L N 3.022 124.224 121.223 -0.034 0.000 2.280 367 L HA 0.445 4.790 4.340 0.008 0.000 0.287 367 L C -0.001 177.011 176.870 0.237 0.000 1.023 367 L CA -0.705 54.187 54.840 0.087 0.000 0.819 367 L CB 1.456 43.422 42.059 -0.156 0.000 1.212 367 L HN 0.096 nan 8.230 nan 0.000 0.420 368 R N 5.081 125.740 120.500 0.266 0.000 2.221 368 R HA 0.367 4.712 4.340 0.008 0.000 0.327 368 R C -2.468 174.004 176.300 0.288 0.000 1.033 368 R CA -1.560 54.683 56.100 0.238 0.000 0.887 368 R CB 1.146 31.527 30.300 0.134 0.000 1.057 368 R HN 0.233 nan 8.270 nan 0.000 0.455 369 P HA -0.075 nan 4.420 nan 0.000 0.263 369 P C -1.195 176.098 177.300 -0.011 0.000 1.195 369 P CA 0.048 63.175 63.100 0.045 0.000 0.762 369 P CB 0.862 32.608 31.700 0.077 0.000 0.799 370 V N 0.445 120.306 119.914 -0.088 0.000 3.007 370 V HA 0.609 4.734 4.120 0.008 0.000 0.311 370 V C -0.479 175.576 176.094 -0.065 0.000 1.120 370 V CA -1.386 60.889 62.300 -0.042 0.000 0.980 370 V CB 2.197 34.018 31.823 -0.004 0.000 1.033 370 V HN 0.205 nan 8.190 nan 0.000 0.429 371 E N 2.115 122.295 120.200 -0.033 0.000 2.344 371 E HA 0.252 4.607 4.350 0.008 0.000 0.270 371 E C -0.323 176.259 176.600 -0.031 0.000 1.021 371 E CA 0.157 56.540 56.400 -0.029 0.000 0.887 371 E CB 0.968 30.660 29.700 -0.014 0.000 0.997 371 E HN 0.925 nan 8.360 nan 0.000 0.429 372 D N 2.735 123.114 120.400 -0.035 0.000 2.455 372 D HA -0.061 4.584 4.640 0.008 0.000 0.241 372 D C 0.657 176.944 176.300 -0.021 0.000 1.138 372 D CA -0.040 53.941 54.000 -0.031 0.000 0.877 372 D CB 1.002 41.782 40.800 -0.033 0.000 1.187 372 D HN 0.288 nan 8.370 nan 0.000 0.451 373 V N 3.069 122.973 119.914 -0.018 0.000 3.099 373 V HA -0.139 3.985 4.120 0.008 0.000 0.269 373 V C 1.662 177.749 176.094 -0.013 0.000 1.150 373 V CA 1.954 64.247 62.300 -0.013 0.000 1.165 373 V CB -1.046 30.772 31.823 -0.009 0.000 0.756 373 V HN 0.678 nan 8.190 nan 0.000 0.527 374 A N -0.756 122.055 122.820 -0.015 0.000 2.469 374 A HA 0.313 4.637 4.320 0.008 0.000 0.245 374 A C 1.498 179.075 177.584 -0.013 0.000 1.221 374 A CA 0.867 52.896 52.037 -0.013 0.000 0.946 374 A CB -0.053 18.938 19.000 -0.015 0.000 1.049 374 A HN 0.851 nan 8.150 nan 0.000 0.529 375 T N -1.709 112.837 114.554 -0.014 0.000 6.478 375 T HA -0.313 4.042 4.350 0.008 0.000 0.314 375 T C 0.973 175.667 174.700 -0.011 0.000 1.477 375 T CA 1.407 63.500 62.100 -0.012 0.000 2.503 375 T CB -2.992 65.870 68.868 -0.010 0.000 2.322 375 T HN 1.804 nan 8.240 nan 0.000 1.095 376 S N 1.121 116.814 115.700 -0.012 0.000 2.850 376 S HA 0.061 4.535 4.470 0.008 0.000 0.252 376 S C 1.110 175.706 174.600 -0.006 0.000 1.410 376 S CA 0.456 58.651 58.200 -0.009 0.000 1.006 376 S CB 0.106 63.300 63.200 -0.010 0.000 0.912 376 S HN 0.695 nan 8.310 nan 0.000 0.533 377 Q N 0.171 119.970 119.800 -0.002 0.000 2.219 377 Q HA 0.237 4.582 4.340 0.008 0.000 0.209 377 Q C -0.783 175.225 176.000 0.015 0.000 0.854 377 Q CA -0.288 55.517 55.803 0.003 0.000 0.960 377 Q CB 0.160 28.900 28.738 0.003 0.000 1.116 377 Q HN 0.563 nan 8.270 nan 0.000 0.500 378 D N 1.573 121.982 120.400 0.014 0.000 2.357 378 D HA 0.056 4.700 4.640 0.008 0.000 0.242 378 D C -0.427 175.891 176.300 0.030 0.000 1.153 378 D CA 0.341 54.362 54.000 0.035 0.000 0.918 378 D CB 0.696 41.508 40.800 0.020 0.000 1.181 378 D HN -0.066 nan 8.370 nan 0.000 0.435 379 D N 0.632 121.083 120.400 0.084 0.000 2.317 379 D HA 0.255 4.899 4.640 0.008 0.000 0.234 379 D C -0.397 175.887 176.300 -0.028 0.000 1.112 379 D CA -0.162 53.860 54.000 0.037 0.000 0.840 379 D CB 0.657 41.572 40.800 0.192 0.000 1.078 379 D HN 0.172 nan 8.370 nan 0.000 0.486 380 c N 2.605 121.007 118.600 -0.330 0.000 2.614 380 c HA 0.703 5.277 4.570 0.008 0.000 0.320 380 c C -0.697 173.014 174.090 -0.631 0.000 1.200 380 c CA -0.755 55.404 56.329 -0.283 0.000 1.700 380 c CB 0.386 42.816 42.510 -0.134 0.000 2.275 380 c HN 0.560 nan 8.230 nan 0.000 0.492 381 Y N -0.310 120.065 120.300 0.125 0.000 2.597 381 Y HA 0.544 5.099 4.550 0.008 0.000 0.340 381 Y C -0.156 175.858 175.900 0.190 0.000 1.097 381 Y CA -0.999 57.198 58.100 0.162 0.000 1.037 381 Y CB 1.269 39.850 38.460 0.201 0.000 1.305 381 Y HN 0.453 nan 8.280 nan 0.000 0.463 382 K N 1.032 121.632 120.400 0.334 0.000 2.203 382 K HA 0.416 4.740 4.320 0.008 0.000 0.251 382 K C -1.509 175.215 176.600 0.207 0.000 0.944 382 K CA -0.944 55.491 56.287 0.246 0.000 0.829 382 K CB 1.950 34.528 32.500 0.130 0.000 1.125 382 K HN 0.517 nan 8.250 nan 0.000 0.430 383 F N 2.054 121.848 119.950 -0.261 0.000 2.494 383 F HA 0.164 4.696 4.527 0.008 0.000 0.369 383 F C 0.430 176.181 175.800 -0.082 0.000 1.098 383 F CA -0.549 57.233 58.000 -0.363 0.000 1.154 383 F CB 0.416 38.779 39.000 -1.062 0.000 1.103 383 F HN 0.623 nan 8.300 nan 0.000 0.549 384 A N 8.092 130.764 122.820 -0.246 0.000 2.797 384 A HA 0.410 4.735 4.320 0.008 0.000 0.287 384 A C 0.026 177.420 177.584 -0.316 0.000 1.369 384 A CA -0.216 51.707 52.037 -0.189 0.000 0.968 384 A CB -1.155 17.831 19.000 -0.023 0.000 1.069 384 A HN 0.633 nan 8.150 nan 0.000 0.571 385 I N 0.934 121.101 120.570 -0.672 0.000 2.498 385 I HA 0.419 4.594 4.170 0.008 0.000 0.290 385 I C -0.065 175.999 176.117 -0.088 0.000 1.032 385 I CA -0.392 60.648 61.300 -0.434 0.000 1.073 385 I CB 2.371 39.993 38.000 -0.630 0.000 1.251 385 I HN 0.310 nan 8.210 nan 0.000 0.426 386 S N 4.222 119.913 115.700 -0.014 0.000 2.651 386 S HA 0.453 4.928 4.470 0.008 0.000 0.279 386 S C -0.953 173.339 174.600 -0.513 0.000 1.148 386 S CA -0.908 57.152 58.200 -0.234 0.000 0.837 386 S CB 2.016 65.110 63.200 -0.177 0.000 1.138 386 S HN 0.653 nan 8.310 nan 0.000 0.478 387 Q N 0.524 119.740 119.800 -0.974 0.000 2.327 387 Q HA 0.546 4.890 4.340 0.008 0.000 0.254 387 Q C -0.648 175.182 176.000 -0.284 0.000 0.952 387 Q CA -0.193 55.189 55.803 -0.703 0.000 0.884 387 Q CB 0.975 29.259 28.738 -0.757 0.000 1.224 387 Q HN 0.748 nan 8.270 nan 0.000 0.422 388 S N 0.844 116.450 115.700 -0.156 0.000 2.542 388 S HA 0.423 4.898 4.470 0.008 0.000 0.293 388 S C -0.166 174.381 174.600 -0.088 0.000 1.089 388 S CA -0.218 57.918 58.200 -0.108 0.000 0.961 388 S CB 1.567 64.713 63.200 -0.090 0.000 1.062 388 S HN 0.716 nan 8.310 nan 0.000 0.483 389 S N 0.831 116.474 115.700 -0.094 0.000 2.629 389 S HA 0.139 4.614 4.470 0.008 0.000 0.236 389 S C 0.718 175.227 174.600 -0.153 0.000 1.010 389 S CA 0.378 58.519 58.200 -0.098 0.000 0.981 389 S CB -0.056 63.108 63.200 -0.060 0.000 0.919 389 S HN 0.861 nan 8.310 nan 0.000 0.514 390 T N -1.773 112.687 114.554 -0.157 0.000 3.252 390 T HA 0.621 4.976 4.350 0.008 0.000 0.286 390 T C 0.849 175.420 174.700 -0.215 0.000 1.013 390 T CA 0.098 62.089 62.100 -0.181 0.000 0.914 390 T CB 0.070 68.854 68.868 -0.139 0.000 1.131 390 T HN 1.301 nan 8.240 nan 0.000 0.529 391 G N 1.089 109.758 108.800 -0.218 0.000 2.655 391 G HA2 -0.022 3.943 3.960 0.008 0.000 0.680 391 G HA3 -0.022 3.943 3.960 0.008 0.000 0.680 391 G C -0.474 174.364 174.900 -0.104 0.000 1.302 391 G CA -0.669 44.327 45.100 -0.173 0.000 0.872 391 G HN 0.471 nan 8.290 nan 0.000 0.540 392 T N 0.101 114.622 114.554 -0.055 0.000 2.901 392 T HA 0.469 4.824 4.350 0.008 0.000 0.301 392 T C 0.409 175.077 174.700 -0.054 0.000 1.012 392 T CA 0.209 62.292 62.100 -0.027 0.000 1.135 392 T CB 1.262 70.135 68.868 0.009 0.000 0.936 392 T HN 1.143 nan 8.240 nan 0.000 0.539 393 V N 5.250 125.140 119.914 -0.040 0.000 2.376 393 V HA 0.309 4.434 4.120 0.008 0.000 0.287 393 V C 0.035 176.134 176.094 0.007 0.000 1.015 393 V CA -0.694 61.585 62.300 -0.034 0.000 0.834 393 V CB 1.363 33.158 31.823 -0.047 0.000 1.001 393 V HN 0.899 nan 8.190 nan 0.000 0.428 394 M N 4.636 124.258 119.600 0.037 0.000 2.497 394 M HA 0.367 4.852 4.480 0.008 0.000 0.336 394 M C 0.990 177.348 176.300 0.096 0.000 1.378 394 M CA 0.108 55.449 55.300 0.069 0.000 1.375 394 M CB 0.508 33.164 32.600 0.093 0.000 1.337 394 M HN 0.782 nan 8.290 nan 0.000 0.461 395 G N 1.047 109.894 108.800 0.078 0.000 2.535 395 G HA2 0.450 4.415 3.960 0.008 0.000 0.282 395 G HA3 0.450 4.415 3.960 0.008 0.000 0.282 395 G C 0.887 175.854 174.900 0.112 0.000 1.350 395 G CA -0.027 45.123 45.100 0.084 0.000 1.039 395 G HN 0.728 nan 8.290 nan 0.000 0.509 396 A N -1.077 121.812 122.820 0.116 0.000 1.940 396 A HA -0.064 4.261 4.320 0.008 0.000 0.219 396 A C 2.587 180.252 177.584 0.135 0.000 1.176 396 A CA 3.000 55.122 52.037 0.143 0.000 0.631 396 A CB -0.969 18.158 19.000 0.213 0.000 0.814 396 A HN 1.363 nan 8.150 nan 0.000 0.446 397 V N -2.211 117.775 119.914 0.120 0.000 2.594 397 V HA -0.166 3.959 4.120 0.008 0.000 0.253 397 V C 2.034 178.199 176.094 0.118 0.000 1.069 397 V CA 1.665 64.031 62.300 0.109 0.000 1.082 397 V CB -0.838 31.041 31.823 0.095 0.000 0.680 397 V HN 0.418 nan 8.190 nan 0.000 0.469 398 I N -0.079 120.578 120.570 0.145 0.000 2.333 398 I HA -0.042 4.133 4.170 0.008 0.000 0.246 398 I C 2.663 178.956 176.117 0.294 0.000 1.106 398 I CA 1.680 63.110 61.300 0.216 0.000 1.411 398 I CB -0.967 37.153 38.000 0.201 0.000 1.082 398 I HN 0.321 nan 8.210 nan 0.000 0.420 399 M N 0.276 120.015 119.600 0.232 0.000 2.279 399 M HA -0.183 4.302 4.480 0.008 0.000 0.264 399 M C 1.833 178.205 176.300 0.121 0.000 1.062 399 M CA 1.422 56.859 55.300 0.229 0.000 1.099 399 M CB -0.509 32.177 32.600 0.142 0.000 1.394 399 M HN 0.221 nan 8.290 nan 0.000 0.426 400 E N 0.056 120.286 120.200 0.050 0.000 2.333 400 E HA -0.110 4.245 4.350 0.008 0.000 0.198 400 E C 1.950 178.490 176.600 -0.099 0.000 1.007 400 E CA 0.830 57.215 56.400 -0.025 0.000 0.845 400 E CB -0.193 29.510 29.700 0.005 0.000 0.766 400 E HN 0.632 nan 8.360 nan 0.000 0.507 401 G N -0.166 108.481 108.800 -0.254 0.000 2.939 401 G HA2 0.093 4.058 3.960 0.008 0.000 0.210 401 G HA3 0.093 4.058 3.960 0.008 0.000 0.210 401 G C 0.115 174.354 174.900 -1.101 0.000 1.160 401 G CA -0.068 44.596 45.100 -0.725 0.000 0.770 401 G HN -0.006 nan 8.290 nan 0.000 0.543 402 F N -2.253 117.737 119.950 0.066 0.000 2.613 402 F HA 0.465 4.997 4.527 0.008 0.000 0.314 402 F C -0.976 174.887 175.800 0.106 0.000 1.075 402 F CA -1.737 56.318 58.000 0.091 0.000 0.945 402 F CB 1.496 40.598 39.000 0.170 0.000 1.310 402 F HN -0.101 nan 8.300 nan 0.000 0.467 403 Y N 2.291 122.665 120.300 0.124 0.000 2.350 403 Y HA 0.645 5.199 4.550 0.008 0.000 0.340 403 Y C -0.977 174.817 175.900 -0.177 0.000 1.006 403 Y CA -1.420 56.666 58.100 -0.023 0.000 1.166 403 Y CB 0.778 39.226 38.460 -0.020 0.000 1.168 403 Y HN 0.296 nan 8.280 nan 0.000 0.502 404 V N 7.424 127.065 119.914 -0.455 0.000 2.409 404 V HA 0.358 4.483 4.120 0.008 0.000 0.291 404 V C -0.655 174.881 176.094 -0.929 0.000 1.020 404 V CA -1.043 60.771 62.300 -0.809 0.000 0.848 404 V CB 1.339 32.734 31.823 -0.713 0.000 0.990 404 V HN 0.552 nan 8.190 nan 0.000 0.430 405 V N 5.576 124.867 119.914 -1.039 0.000 2.350 405 V HA 0.408 4.533 4.120 0.008 0.000 0.276 405 V C -0.385 175.213 176.094 -0.827 0.000 1.028 405 V CA -0.270 61.547 62.300 -0.804 0.000 0.860 405 V CB 0.892 32.352 31.823 -0.605 0.000 0.990 405 V HN 0.711 nan 8.190 nan 0.000 0.453 406 F N 2.983 122.412 119.950 -0.868 0.000 2.451 406 F HA 0.284 4.817 4.527 0.009 0.000 0.356 406 F C 0.766 176.193 175.800 -0.622 0.000 1.178 406 F CA -0.415 57.013 58.000 -0.953 0.000 1.210 406 F CB 0.511 38.412 39.000 -1.831 0.000 1.504 406 F HN 0.428 nan 8.300 nan 0.000 0.598 407 D N 3.276 123.553 120.400 -0.206 0.000 2.522 407 D HA 0.121 4.766 4.640 0.008 0.000 0.218 407 D C 1.404 177.722 176.300 0.029 0.000 1.149 407 D CA 0.030 53.982 54.000 -0.079 0.000 0.981 407 D CB 0.271 41.035 40.800 -0.060 0.000 1.041 407 D HN 0.441 nan 8.370 nan 0.000 0.518 408 R N 1.646 122.197 120.500 0.084 0.000 2.091 408 R HA -0.138 4.207 4.340 0.008 0.000 0.238 408 R C 2.051 178.459 176.300 0.180 0.000 1.136 408 R CA 1.499 57.740 56.100 0.235 0.000 0.959 408 R CB -0.082 30.382 30.300 0.273 0.000 0.856 408 R HN 0.380 nan 8.270 nan 0.000 0.437 409 A N 1.180 124.073 122.820 0.123 0.000 1.940 409 A HA -0.161 4.164 4.320 0.008 0.000 0.219 409 A C 1.784 179.396 177.584 0.048 0.000 1.176 409 A CA 1.327 53.416 52.037 0.088 0.000 0.631 409 A CB -0.210 18.831 19.000 0.068 0.000 0.814 409 A HN 0.243 nan 8.150 nan 0.000 0.446 410 R N -1.545 118.965 120.500 0.016 0.000 2.468 410 R HA 0.196 4.540 4.340 0.008 0.000 0.280 410 R C 0.036 176.339 176.300 0.004 0.000 0.963 410 R CA 0.248 56.334 56.100 -0.023 0.000 1.083 410 R CB 0.094 30.330 30.300 -0.106 0.000 1.200 410 R HN 0.492 nan 8.270 nan 0.000 0.541 411 K N 2.095 122.533 120.400 0.062 0.000 3.257 411 K HA -0.235 4.089 4.320 0.008 0.000 0.270 411 K C -1.128 175.533 176.600 0.101 0.000 0.984 411 K CA 0.827 57.175 56.287 0.101 0.000 0.739 411 K CB -0.679 31.860 32.500 0.065 0.000 1.351 411 K HN 0.457 nan 8.250 nan 0.000 0.463 412 R N 0.046 120.603 120.500 0.094 0.000 2.710 412 R HA 0.612 4.956 4.340 0.008 0.000 0.270 412 R C -0.908 175.450 176.300 0.097 0.000 1.021 412 R CA -1.160 55.010 56.100 0.115 0.000 0.889 412 R CB 1.113 31.454 30.300 0.068 0.000 1.243 412 R HN 0.080 nan 8.270 nan 0.000 0.464 413 I N 1.267 121.895 120.570 0.096 0.000 2.406 413 I HA 0.469 4.644 4.170 0.008 0.000 0.290 413 I C 0.102 176.104 176.117 -0.192 0.000 0.999 413 I CA -0.948 60.231 61.300 -0.202 0.000 1.124 413 I CB 2.256 40.058 38.000 -0.331 0.000 1.289 413 I HN 0.872 nan 8.210 nan 0.000 0.441 414 G N 5.232 113.685 108.800 -0.579 0.000 2.389 414 G HA2 0.733 4.698 3.960 0.008 0.000 0.328 414 G HA3 0.733 4.698 3.960 0.008 0.000 0.328 414 G C -1.310 173.051 174.900 -0.899 0.000 1.133 414 G CA -0.239 44.270 45.100 -0.986 0.000 0.891 414 G HN 0.329 nan 8.290 nan 0.000 0.485 415 F N 0.371 119.981 119.950 -0.565 0.000 2.540 415 F HA 0.750 5.281 4.527 0.008 0.000 0.317 415 F C 0.387 176.037 175.800 -0.249 0.000 1.104 415 F CA -0.644 57.143 58.000 -0.355 0.000 0.913 415 F CB 2.739 41.560 39.000 -0.298 0.000 1.170 415 F HN 0.718 nan 8.300 nan 0.000 0.450 416 A N 1.417 124.292 122.820 0.092 0.000 2.572 416 A HA 0.730 5.055 4.320 0.008 0.000 0.295 416 A C -1.396 176.414 177.584 0.377 0.000 1.072 416 A CA -0.857 51.280 52.037 0.167 0.000 0.691 416 A CB 1.125 20.073 19.000 -0.087 0.000 1.291 416 A HN 0.470 nan 8.150 nan 0.000 0.404 417 V N 1.793 121.907 119.914 0.333 0.000 2.557 417 V HA 0.176 4.301 4.120 0.008 0.000 0.301 417 V C 1.236 177.435 176.094 0.175 0.000 1.026 417 V CA 0.561 62.965 62.300 0.173 0.000 1.137 417 V CB 1.003 32.859 31.823 0.055 0.000 0.917 417 V HN 0.926 nan 8.190 nan 0.000 0.484 418 S N 4.215 119.951 115.700 0.060 0.000 2.549 418 S HA 0.356 4.831 4.470 0.008 0.000 0.279 418 S C 1.300 176.015 174.600 0.192 0.000 1.321 418 S CA -0.156 58.126 58.200 0.136 0.000 1.054 418 S CB 1.188 64.428 63.200 0.067 0.000 0.899 418 S HN 1.000 nan 8.310 nan 0.000 0.497 419 A N 3.300 126.182 122.820 0.105 0.000 2.172 419 A HA -0.017 4.307 4.320 0.008 0.000 0.216 419 A C 1.758 179.363 177.584 0.036 0.000 1.154 419 A CA 1.152 53.225 52.037 0.061 0.000 0.701 419 A CB -1.045 17.948 19.000 -0.012 0.000 0.789 419 A HN 1.220 nan 8.150 nan 0.000 0.465 420 c N -0.868 117.753 118.600 0.035 0.000 2.994 420 c HA 0.385 4.959 4.570 0.008 0.000 0.284 420 c C 0.747 174.831 174.090 -0.011 0.000 1.404 420 c CA -0.445 55.877 56.329 -0.013 0.000 1.775 420 c CB -1.937 40.554 42.510 -0.032 0.000 2.458 420 c HN 0.653 nan 8.230 nan 0.000 0.593 421 H N 0.399 119.439 119.070 -0.049 0.000 2.707 421 H HA 0.509 5.069 4.556 0.008 0.000 0.359 421 H C -0.668 174.638 175.328 -0.036 0.000 1.113 421 H CA -0.158 55.841 56.048 -0.083 0.000 1.422 421 H CB 0.830 30.497 29.762 -0.158 0.000 1.443 421 H HN 0.161 nan 8.280 nan 0.000 0.591 422 V N 5.983 125.816 119.914 -0.135 0.000 2.530 422 V HA 0.174 4.298 4.120 0.008 0.000 0.282 422 V C 0.693 176.626 176.094 -0.270 0.000 1.048 422 V CA 0.009 62.146 62.300 -0.271 0.000 0.997 422 V CB 0.274 31.962 31.823 -0.225 0.000 0.987 422 V HN 1.050 nan 8.190 nan 0.000 0.477 423 H N 2.618 121.455 119.070 -0.390 0.000 3.110 423 H HA 0.690 5.250 4.556 0.008 0.000 0.277 423 H C -1.452 173.673 175.328 -0.339 0.000 1.571 423 H CA -0.803 55.043 56.048 -0.338 0.000 1.206 423 H CB 1.710 31.329 29.762 -0.238 0.000 1.852 423 H HN 0.626 nan 8.280 nan 0.000 0.629 424 D N -1.546 118.801 120.400 -0.090 0.000 2.727 424 D HA 0.107 4.752 4.640 0.008 0.000 0.264 424 D C 0.776 177.061 176.300 -0.025 0.000 1.101 424 D CA -0.459 53.459 54.000 -0.138 0.000 1.122 424 D CB 0.850 41.586 40.800 -0.106 0.000 1.390 424 D HN 0.723 nan 8.370 nan 0.000 0.606 425 E N -0.864 119.179 120.200 -0.262 0.000 2.427 425 E HA -0.014 4.341 4.350 0.008 0.000 0.196 425 E C 0.671 177.004 176.600 -0.445 0.000 1.028 425 E CA 0.616 56.775 56.400 -0.402 0.000 0.864 425 E CB -0.440 28.883 29.700 -0.628 0.000 0.813 425 E HN 0.463 nan 8.360 nan 0.000 0.514 426 F N 0.748 120.733 119.950 0.059 0.000 2.622 426 F HA 0.353 4.884 4.527 0.008 0.000 0.288 426 F C 1.086 176.912 175.800 0.044 0.000 1.120 426 F CA -0.342 57.687 58.000 0.049 0.000 1.423 426 F CB 0.578 39.610 39.000 0.054 0.000 1.127 426 F HN -0.241 nan 8.300 nan 0.000 0.588 427 R N -0.679 119.935 120.500 0.190 0.000 2.725 427 R HA 0.546 4.891 4.340 0.008 0.000 0.277 427 R C -0.969 175.372 176.300 0.068 0.000 0.987 427 R CA -0.567 55.606 56.100 0.123 0.000 0.901 427 R CB 2.259 32.640 30.300 0.135 0.000 1.207 427 R HN -0.190 nan 8.270 nan 0.000 0.463 428 T N 0.049 114.622 114.554 0.032 0.000 2.906 428 T HA 0.662 5.016 4.350 0.008 0.000 0.295 428 T C -0.640 174.070 174.700 0.016 0.000 1.075 428 T CA -0.414 61.706 62.100 0.032 0.000 1.005 428 T CB 1.569 70.381 68.868 -0.094 0.000 1.136 428 T HN 0.670 nan 8.240 nan 0.000 0.498 429 A N 1.726 124.483 122.820 -0.104 0.000 2.386 429 A HA 0.759 5.084 4.320 0.008 0.000 0.246 429 A C 0.384 177.879 177.584 -0.150 0.000 1.089 429 A CA 0.150 52.022 52.037 -0.274 0.000 0.790 429 A CB -0.366 18.165 19.000 -0.783 0.000 1.042 429 A HN 1.489 nan 8.150 nan 0.000 0.497 430 A N -0.310 122.526 122.820 0.027 0.000 2.587 430 A HA 0.654 4.979 4.320 0.008 0.000 0.293 430 A C -1.316 176.358 177.584 0.151 0.000 1.087 430 A CA -0.399 51.681 52.037 0.073 0.000 0.692 430 A CB 1.506 20.524 19.000 0.030 0.000 1.291 430 A HN 1.441 nan 8.150 nan 0.000 0.407 431 V N 1.690 121.666 119.914 0.103 0.000 2.488 431 V HA 0.512 4.637 4.120 0.008 0.000 0.293 431 V C -0.658 175.387 176.094 -0.081 0.000 1.027 431 V CA -0.299 62.022 62.300 0.035 0.000 0.862 431 V CB 1.233 33.140 31.823 0.141 0.000 1.008 431 V HN 0.943 nan 8.190 nan 0.000 0.428 432 E N 2.445 122.498 120.200 -0.245 0.000 2.340 432 E HA 0.855 5.210 4.350 0.008 0.000 0.273 432 E C -0.099 176.092 176.600 -0.682 0.000 0.891 432 E CA -0.742 55.461 56.400 -0.329 0.000 0.757 432 E CB 3.040 32.692 29.700 -0.080 0.000 1.231 432 E HN 0.858 nan 8.360 nan 0.000 0.439 433 G N 1.652 109.874 108.800 -0.964 0.000 2.495 433 G HA2 0.480 4.445 3.960 0.008 0.000 0.294 433 G HA3 0.480 4.445 3.960 0.008 0.000 0.294 433 G C -2.982 171.532 174.900 -0.644 0.000 1.397 433 G CA -0.748 43.588 45.100 -1.272 0.000 0.790 433 G HN 0.376 nan 8.290 nan 0.000 0.486 434 P HA 0.779 nan 4.420 nan 0.000 0.285 434 P C -1.628 175.312 177.300 -0.600 0.000 1.280 434 P CA -0.638 62.250 63.100 -0.354 0.000 0.862 434 P CB 1.821 33.602 31.700 0.135 0.000 1.153 435 F N -0.987 118.990 119.950 0.045 0.000 2.540 435 F HA 0.277 4.808 4.527 0.008 0.000 0.317 435 F C 0.230 176.072 175.800 0.070 0.000 1.104 435 F CA -1.145 56.896 58.000 0.068 0.000 0.913 435 F CB 1.984 41.057 39.000 0.121 0.000 1.170 435 F HN -0.077 nan 8.300 nan 0.000 0.450 436 V N 2.473 122.514 119.914 0.212 0.000 2.439 436 V HA 0.259 4.384 4.120 0.008 0.000 0.271 436 V C -0.114 176.052 176.094 0.120 0.000 1.040 436 V CA 0.204 62.586 62.300 0.137 0.000 1.002 436 V CB 0.366 32.245 31.823 0.093 0.000 1.000 436 V HN 0.809 nan 8.190 nan 0.000 0.477 437 T N 6.922 121.538 114.554 0.104 0.000 2.881 437 T HA 0.580 4.935 4.350 0.008 0.000 0.291 437 T C -0.352 174.377 174.700 0.049 0.000 0.990 437 T CA -0.424 61.713 62.100 0.061 0.000 0.976 437 T CB 1.112 70.017 68.868 0.061 0.000 0.970 437 T HN 0.320 nan 8.240 nan 0.000 0.438 438 L N 2.305 123.545 121.223 0.028 0.000 2.360 438 L HA 0.445 4.790 4.340 0.008 0.000 0.271 438 L C 0.380 177.262 176.870 0.020 0.000 1.057 438 L CA -0.761 54.094 54.840 0.025 0.000 0.803 438 L CB 0.556 42.626 42.059 0.018 0.000 1.207 438 L HN 0.703 nan 8.230 nan 0.000 0.445 439 D N 1.531 121.944 120.400 0.022 0.000 2.811 439 D HA -0.230 4.414 4.640 0.008 0.000 0.231 439 D C 1.190 177.505 176.300 0.024 0.000 1.157 439 D CA 0.827 54.839 54.000 0.019 0.000 0.716 439 D CB -0.505 40.300 40.800 0.009 0.000 1.077 439 D HN 0.619 nan 8.370 nan 0.000 0.428 440 M N -0.370 119.251 119.600 0.035 0.000 2.346 440 M HA -0.156 4.329 4.480 0.008 0.000 0.263 440 M C 1.886 178.215 176.300 0.048 0.000 1.064 440 M CA 1.200 56.525 55.300 0.043 0.000 1.083 440 M CB -0.040 32.592 32.600 0.054 0.000 1.399 440 M HN -0.046 nan 8.290 nan 0.000 0.435 441 E N 0.611 120.836 120.200 0.042 0.000 2.204 441 E HA -0.145 4.210 4.350 0.008 0.000 0.194 441 E C 1.179 177.802 176.600 0.039 0.000 0.989 441 E CA 0.962 57.387 56.400 0.042 0.000 0.824 441 E CB -0.369 29.350 29.700 0.032 0.000 0.756 441 E HN 0.554 nan 8.360 nan 0.000 0.477 442 D N -0.178 120.241 120.400 0.030 0.000 2.363 442 D HA -0.052 4.593 4.640 0.008 0.000 0.220 442 D C 1.375 177.698 176.300 0.038 0.000 0.994 442 D CA 0.278 54.293 54.000 0.025 0.000 0.890 442 D CB -0.079 40.727 40.800 0.010 0.000 0.906 442 D HN 0.183 nan 8.370 nan 0.000 0.530 443 c N 0.780 119.411 118.600 0.052 0.000 2.514 443 c HA 0.197 4.772 4.570 0.008 0.000 0.271 443 c C 1.643 175.799 174.090 0.111 0.000 1.399 443 c CA -0.413 55.958 56.329 0.070 0.000 1.765 443 c CB -0.827 41.730 42.510 0.079 0.000 1.893 443 c HN 0.199 nan 8.230 nan 0.000 0.531 444 G N -0.899 107.966 108.800 0.109 0.000 2.415 444 G HA2 0.400 4.365 3.960 0.008 0.000 0.269 444 G HA3 0.400 4.365 3.960 0.008 0.000 0.269 444 G C -1.030 173.977 174.900 0.179 0.000 1.209 444 G CA 0.027 45.214 45.100 0.145 0.000 0.835 444 G HN 0.398 nan 8.290 nan 0.000 0.534 445 Y N 2.171 122.534 120.300 0.104 0.000 2.308 445 Y HA 0.392 4.946 4.550 0.008 0.000 0.329 445 Y C -0.102 175.857 175.900 0.098 0.000 1.111 445 Y CA -0.972 57.199 58.100 0.117 0.000 1.179 445 Y CB 1.119 39.694 38.460 0.191 0.000 1.201 445 Y HN 0.400 nan 8.280 nan 0.000 0.483 446 N N 7.268 125.568 118.700 -0.668 0.000 2.399 446 N HA 0.332 5.077 4.740 0.008 0.000 0.280 446 N C -0.390 174.647 175.510 -0.788 0.000 1.008 446 N CA -0.407 52.340 53.050 -0.506 0.000 0.894 446 N CB 1.873 40.201 38.487 -0.264 0.000 1.273 446 N HN 0.674 nan 8.380 nan 0.000 0.486 447 I N 0.000 120.314 120.570 -0.426 0.000 2.984 447 I HA 0.000 4.175 4.170 0.008 0.000 0.288 447 I CA 0.000 61.191 61.300 -0.181 0.000 1.566 447 I CB 0.000 38.015 38.000 0.025 0.000 1.214 447 I HN 0.000 nan 8.210 nan 0.000 0.494