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 3l5e_1_B DATA FIRST_RESID 58 DATA SEQUENCE GSFVEMVDNL RGKSGQGYYV EMTVGSPPQT LNILVDTGSS NFAVGAAPHP DATA SEQUENCE FLHRYYQRQL SSTYRDLRKG VYVPYXXXKW EGELGTDLVS IPHGPNVTVR DATA SEQUENCE ANIAAITESD KFFINGSNWE GILGLAYAEI ARPDDSLEPF FDSLVKQTHV DATA SEQUENCE PNLFSLQLcG AGFPLNQSEV LASVGGSMII GGIDHSLYTG SLWYTPIRRE DATA SEQUENCE WYYEVIIVRV EINGQDLKMD cKEYNYDKSI VDSGTTNLRL PKKVFEAAVK DATA SEQUENCE SIKAASSTEK FPDGFWLGEQ LVcWQAGTTP WNIFPVISLY LMGEVTNQSF DATA SEQUENCE RITILPQQYL RPVEDVATSQ DDcYKFAISQ SSTGTVMGAV IMEGFYVVFD DATA SEQUENCE RARKRIGFAV SAcHVHDEFR TAAVEGPFVT LDMEDcGYN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 58 G HA2 0.000 nan 3.960 nan 0.000 0.244 58 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 58 G C 0.000 174.973 174.900 0.121 0.000 0.946 58 G CA 0.000 45.122 45.100 0.037 0.000 0.502 59 S N -0.270 115.365 115.700 -0.108 0.000 2.575 59 S HA 0.757 5.227 4.470 -0.000 0.000 0.278 59 S C -1.400 173.050 174.600 -0.251 0.000 1.139 59 S CA -0.736 57.459 58.200 -0.008 0.000 0.954 59 S CB 1.547 64.724 63.200 -0.038 0.000 1.054 59 S HN 0.243 nan 8.310 nan 0.000 0.483 60 F N 2.343 122.338 119.950 0.074 0.000 2.523 60 F HA 0.378 4.905 4.527 -0.000 0.000 0.322 60 F C 1.174 177.010 175.800 0.061 0.000 1.361 60 F CA -1.022 57.023 58.000 0.074 0.000 1.151 60 F CB 0.688 39.748 39.000 0.100 0.000 1.391 60 F HN 0.484 nan 8.300 nan 0.000 0.566 61 V N 1.048 121.045 119.914 0.138 0.000 2.453 61 V HA -0.304 3.816 4.120 -0.000 0.000 0.252 61 V C 2.547 178.710 176.094 0.116 0.000 1.068 61 V CA 2.428 64.788 62.300 0.100 0.000 1.070 61 V CB -0.291 31.561 31.823 0.049 0.000 0.664 61 V HN 0.657 nan 8.190 nan 0.000 0.461 62 E N -0.058 120.225 120.200 0.138 0.000 2.265 62 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 62 E C 1.852 178.558 176.600 0.177 0.000 0.996 62 E CA 1.636 58.127 56.400 0.151 0.000 0.832 62 E CB -0.282 29.505 29.700 0.145 0.000 0.756 62 E HN 0.617 nan 8.360 nan 0.000 0.491 63 M N 0.708 120.419 119.600 0.186 0.000 2.421 63 M HA 0.155 4.635 4.480 -0.000 0.000 0.258 63 M C 0.403 176.766 176.300 0.106 0.000 1.122 63 M CA -0.144 55.250 55.300 0.155 0.000 1.078 63 M CB 1.293 33.985 32.600 0.153 0.000 1.380 63 M HN -0.202 nan 8.290 nan 0.000 0.499 64 V N 2.872 122.848 119.914 0.104 0.000 2.673 64 V HA -0.083 4.037 4.120 -0.000 0.000 0.303 64 V C 0.151 176.253 176.094 0.013 0.000 1.046 64 V CA 0.725 63.060 62.300 0.057 0.000 1.126 64 V CB 0.292 32.148 31.823 0.055 0.000 0.934 64 V HN 0.549 nan 8.190 nan 0.000 0.487 65 D N 2.762 123.156 120.400 -0.009 0.000 2.907 65 D HA -0.162 4.478 4.640 -0.000 0.000 0.226 65 D C 0.809 177.068 176.300 -0.068 0.000 1.141 65 D CA 1.194 55.172 54.000 -0.038 0.000 0.779 65 D CB -1.126 39.648 40.800 -0.042 0.000 1.095 65 D HN 0.917 nan 8.370 nan 0.000 0.430 66 N N -0.013 118.661 118.700 -0.044 0.000 2.336 66 N HA 0.007 4.747 4.740 -0.000 0.000 0.189 66 N C 0.410 175.889 175.510 -0.051 0.000 1.113 66 N CA 0.129 53.147 53.050 -0.053 0.000 0.858 66 N CB 0.223 38.736 38.487 0.043 0.000 0.970 66 N HN 0.347 nan 8.380 nan 0.000 0.471 67 L N -0.005 121.177 121.223 -0.067 0.000 2.334 67 L HA 0.572 4.912 4.340 -0.000 0.000 0.270 67 L C 0.339 177.109 176.870 -0.167 0.000 1.018 67 L CA -0.899 53.878 54.840 -0.105 0.000 0.811 67 L CB 1.599 43.636 42.059 -0.038 0.000 1.271 67 L HN -0.067 nan 8.230 nan 0.000 0.443 68 R N 0.010 120.267 120.500 -0.406 0.000 2.799 68 R HA 0.803 5.143 4.340 -0.000 0.000 0.270 68 R C -0.557 175.381 176.300 -0.602 0.000 1.010 68 R CA -0.465 55.346 56.100 -0.481 0.000 0.916 68 R CB 2.360 32.324 30.300 -0.560 0.000 1.228 68 R HN 0.870 nan 8.270 nan 0.000 0.469 69 G N 0.961 109.554 108.800 -0.346 0.000 2.318 69 G HA2 0.002 3.962 3.960 -0.000 0.000 0.367 69 G HA3 0.002 3.962 3.960 -0.000 0.000 0.367 69 G C -1.776 172.744 174.900 -0.633 0.000 1.260 69 G CA -0.438 44.447 45.100 -0.358 0.000 1.055 69 G HN 0.697 nan 8.290 nan 0.000 0.484 70 K N -2.286 117.612 120.400 -0.836 0.000 2.607 70 K HA 0.688 5.008 4.320 -0.000 0.000 0.287 70 K C 1.225 177.532 176.600 -0.488 0.000 0.996 70 K CA 0.131 56.032 56.287 -0.643 0.000 0.876 70 K CB 1.174 33.537 32.500 -0.229 0.000 1.496 70 K HN 1.331 nan 8.250 nan 0.000 0.415 71 S N -0.032 115.614 115.700 -0.091 0.000 2.383 71 S HA -0.145 4.325 4.470 -0.000 0.000 0.229 71 S C 1.875 176.493 174.600 0.030 0.000 1.030 71 S CA 1.418 59.668 58.200 0.084 0.000 1.002 71 S CB -0.914 62.373 63.200 0.145 0.000 0.829 71 S HN 0.816 nan 8.310 nan 0.000 0.467 72 G N 0.420 109.221 108.800 0.002 0.000 2.484 72 G HA2 0.010 3.970 3.960 -0.000 0.000 0.218 72 G HA3 0.010 3.970 3.960 -0.000 0.000 0.218 72 G C 1.419 176.333 174.900 0.024 0.000 1.130 72 G CA 0.473 45.582 45.100 0.015 0.000 0.784 72 G HN 0.646 nan 8.290 nan 0.000 0.543 73 Q N -0.950 118.860 119.800 0.017 0.000 2.185 73 Q HA 0.377 4.717 4.340 -0.000 0.000 0.234 73 Q C 0.664 176.815 176.000 0.253 0.000 0.819 73 Q CA 0.215 56.075 55.803 0.096 0.000 0.961 73 Q CB 1.825 30.585 28.738 0.038 0.000 1.140 73 Q HN 0.430 nan 8.270 nan 0.000 0.492 74 G N 0.776 109.627 108.800 0.086 0.000 2.650 74 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.686 74 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.686 74 G C -1.455 173.408 174.900 -0.061 0.000 1.205 74 G CA -0.992 44.147 45.100 0.065 0.000 0.781 74 G HN 0.105 nan 8.290 nan 0.000 0.648 75 Y N 0.439 120.753 120.300 0.024 0.000 2.342 75 Y HA 0.684 5.234 4.550 -0.000 0.000 0.334 75 Y C 0.741 176.620 175.900 -0.035 0.000 1.067 75 Y CA -0.087 57.991 58.100 -0.037 0.000 1.128 75 Y CB 1.722 40.133 38.460 -0.081 0.000 1.200 75 Y HN 0.803 nan 8.280 nan 0.000 0.464 76 Y N 0.214 120.559 120.300 0.075 0.000 2.576 76 Y HA 0.828 5.377 4.550 -0.000 0.000 0.346 76 Y C -1.784 174.134 175.900 0.031 0.000 1.018 76 Y CA -1.704 56.395 58.100 -0.001 0.000 1.050 76 Y CB 0.956 39.443 38.460 0.044 0.000 1.280 76 Y HN 0.404 nan 8.280 nan 0.000 0.474 77 V N 1.525 121.544 119.914 0.174 0.000 2.769 77 V HA 0.406 4.526 4.120 -0.000 0.000 0.312 77 V C -0.773 175.423 176.094 0.171 0.000 1.061 77 V CA -0.853 61.510 62.300 0.105 0.000 0.931 77 V CB 1.830 33.653 31.823 0.000 0.000 1.010 77 V HN 0.982 nan 8.190 nan 0.000 0.433 78 E N 4.997 125.301 120.200 0.173 0.000 2.338 78 E HA 0.497 4.847 4.350 -0.000 0.000 0.272 78 E C -0.809 175.827 176.600 0.059 0.000 1.029 78 E CA -0.207 56.286 56.400 0.154 0.000 0.872 78 E CB 0.899 30.718 29.700 0.199 0.000 1.015 78 E HN 0.670 nan 8.360 nan 0.000 0.417 79 M N 1.834 121.452 119.600 0.031 0.000 2.667 79 M HA 0.346 4.826 4.480 -0.000 0.000 0.286 79 M C -0.770 175.532 176.300 0.004 0.000 1.270 79 M CA -0.952 54.333 55.300 -0.025 0.000 0.826 79 M CB 2.506 35.051 32.600 -0.091 0.000 1.743 79 M HN 0.572 nan 8.290 nan 0.000 0.460 80 T N -0.409 114.142 114.554 -0.004 0.000 2.876 80 T HA 0.819 5.169 4.350 -0.000 0.000 0.289 80 T C -0.794 173.919 174.700 0.021 0.000 1.014 80 T CA -0.792 61.315 62.100 0.011 0.000 0.986 80 T CB 1.591 70.465 68.868 0.010 0.000 1.021 80 T HN 0.708 nan 8.240 nan 0.000 0.458 81 V N -0.884 119.033 119.914 0.005 0.000 2.789 81 V HA 0.997 5.117 4.120 -0.000 0.000 0.311 81 V C 0.473 176.598 176.094 0.053 0.000 1.073 81 V CA 0.133 62.420 62.300 -0.020 0.000 0.921 81 V CB 0.641 32.302 31.823 -0.269 0.000 1.009 81 V HN 2.069 nan 8.190 nan 0.000 0.426 82 G N 3.009 111.877 108.800 0.113 0.000 2.757 82 G HA2 0.124 4.084 3.960 -0.000 0.000 0.638 82 G HA3 0.124 4.084 3.960 -0.000 0.000 0.638 82 G C -0.401 174.570 174.900 0.118 0.000 1.344 82 G CA -0.292 44.915 45.100 0.179 0.000 0.855 82 G HN 1.826 nan 8.290 nan 0.000 0.537 83 S N 2.430 118.199 115.700 0.115 0.000 2.707 83 S HA 0.697 5.166 4.470 -0.000 0.000 0.303 83 S C -2.154 172.485 174.600 0.066 0.000 1.132 83 S CA -0.576 57.671 58.200 0.078 0.000 1.046 83 S CB 2.706 65.949 63.200 0.072 0.000 1.004 83 S HN 0.806 nan 8.310 nan 0.000 0.483 84 P HA 0.292 nan 4.420 nan 0.000 0.272 84 P C -2.924 174.405 177.300 0.049 0.000 1.240 84 P CA -1.616 61.509 63.100 0.041 0.000 0.791 84 P CB -0.787 30.930 31.700 0.028 0.000 0.978 85 P HA 0.119 nan 4.420 nan 0.000 0.264 85 P C -0.534 176.787 177.300 0.036 0.000 1.193 85 P CA 0.560 63.685 63.100 0.040 0.000 0.763 85 P CB 0.160 31.876 31.700 0.027 0.000 0.810 86 Q N 1.499 121.325 119.800 0.044 0.000 2.347 86 Q HA 0.306 4.645 4.340 -0.000 0.000 0.262 86 Q C -0.314 175.697 176.000 0.018 0.000 0.980 86 Q CA -0.436 55.386 55.803 0.033 0.000 0.867 86 Q CB 1.077 29.858 28.738 0.072 0.000 1.242 86 Q HN 0.355 nan 8.270 nan 0.000 0.453 87 T N 3.795 118.355 114.554 0.011 0.000 2.832 87 T HA 0.488 4.837 4.350 -0.000 0.000 0.296 87 T C -0.219 174.484 174.700 0.006 0.000 0.968 87 T CA -0.101 62.008 62.100 0.016 0.000 1.107 87 T CB 0.280 69.163 68.868 0.027 0.000 0.916 87 T HN 0.337 nan 8.240 nan 0.000 0.517 88 L N 3.185 124.419 121.223 0.018 0.000 2.434 88 L HA 0.459 4.799 4.340 -0.000 0.000 0.260 88 L C -0.196 176.703 176.870 0.049 0.000 0.983 88 L CA -1.013 53.835 54.840 0.013 0.000 0.820 88 L CB 2.348 44.415 42.059 0.013 0.000 1.361 88 L HN 0.555 nan 8.230 nan 0.000 0.410 89 N N 2.311 121.030 118.700 0.032 0.000 2.455 89 N HA 0.568 5.307 4.740 -0.000 0.000 0.280 89 N C -1.211 174.361 175.510 0.104 0.000 1.055 89 N CA -0.571 52.519 53.050 0.067 0.000 0.961 89 N CB 1.413 39.797 38.487 -0.172 0.000 1.121 89 N HN 0.245 nan 8.380 nan 0.000 0.476 90 I N 2.984 123.638 120.570 0.140 0.000 2.466 90 I HA 0.201 4.371 4.170 -0.000 0.000 0.289 90 I C -0.231 175.853 176.117 -0.054 0.000 1.026 90 I CA -0.815 60.519 61.300 0.057 0.000 1.078 90 I CB 1.443 39.473 38.000 0.050 0.000 1.249 90 I HN 0.435 nan 8.210 nan 0.000 0.429 91 L N 7.626 128.632 121.223 -0.362 0.000 2.513 91 L HA 0.104 4.444 4.340 -0.000 0.000 0.272 91 L C -0.153 176.510 176.870 -0.345 0.000 1.187 91 L CA 0.448 54.930 54.840 -0.596 0.000 0.895 91 L CB 0.608 41.865 42.059 -1.337 0.000 1.147 91 L HN 0.340 nan 8.230 nan 0.000 0.483 92 V N 5.266 125.044 119.914 -0.227 0.000 2.405 92 V HA 0.199 4.319 4.120 -0.000 0.000 0.264 92 V C -0.199 175.769 176.094 -0.209 0.000 1.048 92 V CA -0.223 61.950 62.300 -0.212 0.000 0.966 92 V CB 0.743 32.471 31.823 -0.157 0.000 1.015 92 V HN 0.765 nan 8.190 nan 0.000 0.477 93 D N 3.480 123.748 120.400 -0.220 0.000 2.420 93 D HA 0.203 4.843 4.640 -0.000 0.000 0.255 93 D C 1.163 177.395 176.300 -0.113 0.000 1.185 93 D CA -0.230 53.674 54.000 -0.160 0.000 0.904 93 D CB 1.634 42.333 40.800 -0.168 0.000 1.102 93 D HN 0.594 nan 8.370 nan 0.000 0.534 94 T N -0.310 114.194 114.554 -0.083 0.000 3.160 94 T HA 0.121 4.471 4.350 -0.000 0.000 0.257 94 T C 1.464 176.269 174.700 0.174 0.000 1.147 94 T CA 0.287 62.397 62.100 0.016 0.000 1.064 94 T CB 0.160 68.962 68.868 -0.110 0.000 0.949 94 T HN 0.277 nan 8.240 nan 0.000 0.526 95 G N 0.824 109.683 108.800 0.100 0.000 3.337 95 G HA2 0.459 4.418 3.960 -0.000 0.000 0.246 95 G HA3 0.459 4.418 3.960 -0.000 0.000 0.246 95 G C 0.231 175.199 174.900 0.113 0.000 1.131 95 G CA 0.071 45.264 45.100 0.156 0.000 0.773 95 G HN 0.774 nan 8.290 nan 0.000 0.544 96 S N -2.051 113.670 115.700 0.035 0.000 2.688 96 S HA 0.647 5.117 4.470 -0.000 0.000 0.275 96 S C -0.135 174.463 174.600 -0.004 0.000 1.175 96 S CA -0.331 57.879 58.200 0.016 0.000 0.818 96 S CB 1.746 64.989 63.200 0.072 0.000 1.157 96 S HN -0.048 nan 8.310 nan 0.000 0.482 97 S N 0.234 115.954 115.700 0.033 0.000 2.937 97 S HA 0.403 4.873 4.470 -0.000 0.000 0.252 97 S C -0.681 173.989 174.600 0.117 0.000 1.022 97 S CA -0.459 57.768 58.200 0.044 0.000 1.079 97 S CB -0.387 62.824 63.200 0.018 0.000 1.035 97 S HN 0.667 nan 8.310 nan 0.000 0.594 98 N N 1.111 119.906 118.700 0.160 0.000 2.361 98 N HA 0.479 5.218 4.740 -0.000 0.000 0.302 98 N C -1.374 174.242 175.510 0.177 0.000 1.074 98 N CA -0.500 52.677 53.050 0.211 0.000 0.850 98 N CB 1.217 39.911 38.487 0.344 0.000 1.228 98 N HN 0.287 nan 8.380 nan 0.000 0.491 99 F N 1.900 121.853 119.950 0.004 0.000 2.371 99 F HA 0.653 5.180 4.527 -0.000 0.000 0.363 99 F C -0.526 175.198 175.800 -0.127 0.000 1.122 99 F CA -0.706 57.247 58.000 -0.079 0.000 1.129 99 F CB 0.292 39.271 39.000 -0.034 0.000 1.173 99 F HN 0.452 nan 8.300 nan 0.000 0.489 100 A N 6.493 129.107 122.820 -0.344 0.000 2.374 100 A HA 0.703 5.023 4.320 -0.000 0.000 0.305 100 A C -1.392 175.934 177.584 -0.429 0.000 1.053 100 A CA -0.553 51.144 52.037 -0.567 0.000 0.726 100 A CB 1.524 19.832 19.000 -1.154 0.000 1.229 100 A HN 0.877 nan 8.150 nan 0.000 0.431 101 V N 0.084 119.796 119.914 -0.336 0.000 2.876 101 V HA 0.928 5.047 4.120 -0.000 0.000 0.312 101 V C 0.428 176.584 176.094 0.102 0.000 1.085 101 V CA -0.257 61.979 62.300 -0.106 0.000 0.945 101 V CB 1.260 32.929 31.823 -0.257 0.000 1.017 101 V HN 1.605 nan 8.190 nan 0.000 0.428 102 G N 1.862 110.823 108.800 0.268 0.000 2.305 102 G HA2 0.493 4.453 3.960 -0.000 0.000 0.243 102 G HA3 0.493 4.453 3.960 -0.000 0.000 0.243 102 G C 0.546 175.549 174.900 0.172 0.000 1.288 102 G CA 0.191 45.430 45.100 0.231 0.000 0.901 102 G HN 1.965 nan 8.290 nan 0.000 0.516 103 A N 1.391 124.268 122.820 0.095 0.000 2.609 103 A HA 0.784 5.104 4.320 -0.000 0.000 0.286 103 A C 0.725 178.223 177.584 -0.143 0.000 1.138 103 A CA 0.776 52.875 52.037 0.103 0.000 0.960 103 A CB 0.143 19.187 19.000 0.072 0.000 1.208 103 A HN 1.856 nan 8.150 nan 0.000 0.541 104 A N -0.073 122.436 122.820 -0.518 0.000 2.606 104 A HA 0.760 5.080 4.320 -0.000 0.000 0.293 104 A C -3.283 173.641 177.584 -1.100 0.000 1.082 104 A CA -1.486 50.056 52.037 -0.824 0.000 0.685 104 A CB 0.487 19.293 19.000 -0.324 0.000 1.284 104 A HN 0.012 nan 8.150 nan 0.000 0.408 105 P HA 0.230 nan 4.420 nan 0.000 0.265 105 P C -0.825 176.340 177.300 -0.225 0.000 1.187 105 P CA 0.738 63.567 63.100 -0.451 0.000 0.766 105 P CB 0.169 31.758 31.700 -0.184 0.000 0.820 106 H N 3.881 122.806 119.070 -0.242 0.000 3.029 106 H HA 0.162 4.718 4.556 -0.000 0.000 0.358 106 H C -2.098 173.131 175.328 -0.165 0.000 1.129 106 H CA -1.783 54.123 56.048 -0.236 0.000 1.230 106 H CB 2.187 31.738 29.762 -0.350 0.000 1.827 106 H HN 0.207 nan 8.280 nan 0.000 0.530 107 P HA -0.122 nan 4.420 nan 0.000 0.218 107 P C 1.155 178.615 177.300 0.268 0.000 1.146 107 P CA 1.262 64.301 63.100 -0.103 0.000 0.813 107 P CB 0.010 31.541 31.700 -0.281 0.000 0.778 108 F N -1.087 119.034 119.950 0.285 0.000 2.776 108 F HA 0.184 4.711 4.527 -0.001 0.000 0.300 108 F C 1.280 177.058 175.800 -0.036 0.000 1.116 108 F CA -0.522 57.541 58.000 0.106 0.000 1.375 108 F CB 0.259 39.306 39.000 0.078 0.000 1.109 108 F HN -0.231 nan 8.300 nan 0.000 0.585 109 L N 1.085 122.384 121.223 0.128 0.000 2.317 109 L HA 0.242 4.581 4.340 -0.000 0.000 0.281 109 L C 0.987 177.902 176.870 0.075 0.000 1.024 109 L CA -0.644 54.172 54.840 -0.040 0.000 0.810 109 L CB 1.210 43.140 42.059 -0.215 0.000 1.240 109 L HN 0.152 nan 8.230 nan 0.000 0.427 110 H N 2.520 121.594 119.070 0.008 0.000 2.594 110 H HA 0.292 4.848 4.556 -0.000 0.000 0.279 110 H C -0.175 175.165 175.328 0.020 0.000 1.042 110 H CA -0.519 55.542 56.048 0.023 0.000 1.177 110 H CB 0.611 30.374 29.762 0.001 0.000 1.524 110 H HN 0.690 nan 8.280 nan 0.000 0.537 111 R N -0.214 120.154 120.500 -0.221 0.000 2.690 111 R HA 0.418 4.758 4.340 -0.000 0.000 0.269 111 R C -2.075 174.195 176.300 -0.049 0.000 1.037 111 R CA -0.949 55.034 56.100 -0.195 0.000 0.877 111 R CB 1.345 31.482 30.300 -0.272 0.000 1.255 111 R HN 0.108 nan 8.270 nan 0.000 0.467 112 Y N -1.585 118.661 120.300 -0.089 0.000 2.689 112 Y HA 0.489 5.038 4.550 -0.001 0.000 0.333 112 Y C -1.739 174.187 175.900 0.044 0.000 1.208 112 Y CA -1.674 56.399 58.100 -0.045 0.000 1.055 112 Y CB 0.631 39.052 38.460 -0.065 0.000 1.304 112 Y HN 0.587 nan 8.280 nan 0.000 0.455 113 Y N 2.878 123.242 120.300 0.108 0.000 2.436 113 Y HA 0.341 4.890 4.550 -0.000 0.000 0.336 113 Y C -0.538 175.391 175.900 0.048 0.000 1.049 113 Y CA -0.721 57.386 58.100 0.012 0.000 1.294 113 Y CB 0.796 39.248 38.460 -0.014 0.000 1.179 113 Y HN 0.674 nan 8.280 nan 0.000 0.520 114 Q N 7.303 127.022 119.800 -0.134 0.000 2.466 114 Q HA 0.276 4.616 4.340 -0.000 0.000 0.242 114 Q C 0.913 176.618 176.000 -0.491 0.000 1.046 114 Q CA -0.448 55.199 55.803 -0.260 0.000 0.841 114 Q CB 1.068 29.693 28.738 -0.188 0.000 1.193 114 Q HN 0.811 nan 8.270 nan 0.000 0.508 115 R N 1.174 121.189 120.500 -0.809 0.000 2.105 115 R HA -0.191 4.148 4.340 -0.000 0.000 0.239 115 R C 2.122 178.105 176.300 -0.528 0.000 1.135 115 R CA 1.452 56.958 56.100 -0.989 0.000 0.967 115 R CB 0.093 29.561 30.300 -1.387 0.000 0.861 115 R HN 0.595 nan 8.270 nan 0.000 0.442 116 Q N 1.086 120.683 119.800 -0.338 0.000 2.437 116 Q HA -0.126 4.214 4.340 -0.000 0.000 0.210 116 Q C 1.384 177.330 176.000 -0.090 0.000 0.972 116 Q CA 1.400 57.108 55.803 -0.159 0.000 0.903 116 Q CB 0.007 28.680 28.738 -0.108 0.000 0.967 116 Q HN 0.439 nan 8.270 nan 0.000 0.486 117 L N 0.771 121.930 121.223 -0.106 0.000 2.607 117 L HA 0.262 4.602 4.340 -0.000 0.000 0.228 117 L C 0.791 177.660 176.870 -0.001 0.000 1.123 117 L CA -0.171 54.641 54.840 -0.046 0.000 0.890 117 L CB 0.434 42.461 42.059 -0.054 0.000 1.103 117 L HN -0.004 nan 8.230 nan 0.000 0.468 118 S N -0.397 115.311 115.700 0.012 0.000 2.438 118 S HA 0.187 4.657 4.470 -0.000 0.000 0.316 118 S C 1.204 175.880 174.600 0.126 0.000 1.084 118 S CA -0.460 57.799 58.200 0.098 0.000 1.107 118 S CB 1.318 64.631 63.200 0.189 0.000 0.981 118 S HN 0.309 nan 8.310 nan 0.000 0.466 119 S N 3.025 118.786 115.700 0.101 0.000 2.481 119 S HA -0.087 4.383 4.470 -0.000 0.000 0.231 119 S C 1.401 176.066 174.600 0.107 0.000 0.996 119 S CA 1.134 59.390 58.200 0.092 0.000 0.942 119 S CB -0.715 62.522 63.200 0.063 0.000 0.768 119 S HN 0.849 nan 8.310 nan 0.000 0.520 120 T N -2.205 112.428 114.554 0.131 0.000 3.086 120 T HA 0.225 4.574 4.350 -0.000 0.000 0.250 120 T C 0.226 175.022 174.700 0.160 0.000 1.074 120 T CA -0.623 61.548 62.100 0.120 0.000 0.988 120 T CB -0.711 68.220 68.868 0.105 0.000 0.988 120 T HN 0.427 nan 8.240 nan 0.000 0.530 121 Y N 3.227 123.580 120.300 0.090 0.000 2.610 121 Y HA 0.383 4.933 4.550 -0.000 0.000 0.332 121 Y C 0.090 176.033 175.900 0.072 0.000 1.201 121 Y CA -1.057 57.106 58.100 0.105 0.000 1.465 121 Y CB 0.371 38.873 38.460 0.070 0.000 1.283 121 Y HN 0.057 nan 8.280 nan 0.000 0.563 122 R N 4.769 124.861 120.500 -0.679 0.000 2.476 122 R HA 0.174 4.514 4.340 -0.000 0.000 0.305 122 R C -1.579 174.211 176.300 -0.850 0.000 0.965 122 R CA -1.024 54.700 56.100 -0.627 0.000 0.867 122 R CB 1.210 31.370 30.300 -0.233 0.000 1.176 122 R HN 0.643 nan 8.270 nan 0.000 0.447 123 D N 3.498 123.456 120.400 -0.737 0.000 2.316 123 D HA 0.084 4.724 4.640 -0.000 0.000 0.245 123 D C 0.650 176.882 176.300 -0.114 0.000 1.171 123 D CA -0.187 53.618 54.000 -0.325 0.000 0.856 123 D CB 1.143 41.892 40.800 -0.085 0.000 1.090 123 D HN 0.481 nan 8.370 nan 0.000 0.476 124 L N 3.555 124.761 121.223 -0.028 0.000 2.599 124 L HA 0.165 4.504 4.340 -0.000 0.000 0.230 124 L C 0.943 177.826 176.870 0.023 0.000 1.141 124 L CA -0.062 54.780 54.840 0.003 0.000 0.877 124 L CB -0.216 41.863 42.059 0.033 0.000 1.009 124 L HN 0.491 nan 8.230 nan 0.000 0.447 125 R N 0.697 121.218 120.500 0.036 0.000 3.333 125 R HA -0.206 4.134 4.340 -0.000 0.000 0.256 125 R C -0.078 176.246 176.300 0.040 0.000 1.010 125 R CA 0.641 56.764 56.100 0.039 0.000 0.680 125 R CB -1.621 28.693 30.300 0.023 0.000 1.102 125 R HN 0.276 nan 8.270 nan 0.000 0.440 126 K N -0.300 120.132 120.400 0.054 0.000 2.523 126 K HA 0.513 4.833 4.320 -0.000 0.000 0.257 126 K C -0.190 176.448 176.600 0.064 0.000 0.932 126 K CA -0.166 56.151 56.287 0.050 0.000 0.812 126 K CB 1.902 34.432 32.500 0.049 0.000 1.326 126 K HN 0.143 nan 8.250 nan 0.000 0.433 127 G N 0.921 109.751 108.800 0.050 0.000 2.488 127 G HA2 0.606 4.565 3.960 -0.000 0.000 0.318 127 G HA3 0.606 4.565 3.960 -0.000 0.000 0.318 127 G C -1.367 173.565 174.900 0.054 0.000 1.188 127 G CA -0.586 44.547 45.100 0.055 0.000 0.944 127 G HN 0.438 nan 8.290 nan 0.000 0.495 128 V N 0.249 120.192 119.914 0.049 0.000 2.711 128 V HA 0.621 4.741 4.120 -0.000 0.000 0.304 128 V C -2.138 173.902 176.094 -0.091 0.000 1.097 128 V CA -0.919 61.374 62.300 -0.012 0.000 0.906 128 V CB 1.624 33.463 31.823 0.025 0.000 1.015 128 V HN 0.823 nan 8.190 nan 0.000 0.427 129 Y N 6.270 126.396 120.300 -0.291 0.000 2.331 129 Y HA 0.756 5.306 4.550 -0.000 0.000 0.334 129 Y C -1.010 174.612 175.900 -0.463 0.000 0.960 129 Y CA -1.184 56.706 58.100 -0.351 0.000 1.130 129 Y CB 2.140 40.481 38.460 -0.199 0.000 1.164 129 Y HN 0.406 nan 8.280 nan 0.000 0.458 130 V N 9.552 128.901 119.914 -0.942 0.000 2.276 130 V HA 0.354 4.474 4.120 -0.000 0.000 0.268 130 V C -2.391 173.254 176.094 -0.748 0.000 1.032 130 V CA -1.515 60.218 62.300 -0.945 0.000 0.810 130 V CB 0.755 31.789 31.823 -1.316 0.000 1.060 130 V HN 0.652 nan 8.190 nan 0.000 0.446 131 P HA 0.478 nan 4.420 nan 0.000 0.282 131 P C -1.373 175.767 177.300 -0.265 0.000 1.249 131 P CA -0.086 62.652 63.100 -0.603 0.000 0.806 131 P CB 1.472 32.802 31.700 -0.617 0.000 0.984 137 W N 1.360 122.556 121.300 -0.174 0.000 3.022 137 W HA 0.738 5.398 4.660 -0.001 0.000 0.335 137 W C -1.668 174.778 176.519 -0.121 0.000 1.133 137 W CA -0.520 56.626 57.345 -0.332 0.000 1.219 137 W CB 1.631 30.577 29.460 -0.857 0.000 1.409 137 W HN 0.925 nan 8.180 nan 0.000 0.507 138 E N 1.718 122.041 120.200 0.204 0.000 2.331 138 E HA 0.663 5.013 4.350 -0.000 0.000 0.275 138 E C -0.774 175.973 176.600 0.246 0.000 0.895 138 E CA -0.514 55.960 56.400 0.125 0.000 0.753 138 E CB 2.408 32.170 29.700 0.104 0.000 1.216 138 E HN 0.843 nan 8.360 nan 0.000 0.434 139 G N 2.087 111.024 108.800 0.228 0.000 2.650 139 G HA2 0.363 4.323 3.960 -0.000 0.000 0.310 139 G HA3 0.363 4.323 3.960 -0.000 0.000 0.310 139 G C -1.434 173.567 174.900 0.168 0.000 1.270 139 G CA -0.705 44.529 45.100 0.224 0.000 0.810 139 G HN 0.469 nan 8.290 nan 0.000 0.493 140 E N -0.044 120.254 120.200 0.163 0.000 2.199 140 E HA 0.493 4.843 4.350 -0.000 0.000 0.265 140 E C -0.666 176.041 176.600 0.179 0.000 0.882 140 E CA -0.516 55.970 56.400 0.143 0.000 0.759 140 E CB 2.611 32.380 29.700 0.116 0.000 1.148 140 E HN 0.277 nan 8.360 nan 0.000 0.412 141 L N 2.030 123.352 121.223 0.164 0.000 2.375 141 L HA 0.688 5.028 4.340 -0.000 0.000 0.271 141 L C 0.705 177.679 176.870 0.175 0.000 1.107 141 L CA -0.107 54.835 54.840 0.170 0.000 0.806 141 L CB 1.021 43.163 42.059 0.137 0.000 1.146 141 L HN 0.710 nan 8.230 nan 0.000 0.447 142 G N 0.238 109.150 108.800 0.188 0.000 2.554 142 G HA2 0.593 4.553 3.960 -0.000 0.000 0.306 142 G HA3 0.593 4.553 3.960 -0.000 0.000 0.306 142 G C -1.293 173.695 174.900 0.146 0.000 1.320 142 G CA -0.027 45.162 45.100 0.148 0.000 0.800 142 G HN 0.597 nan 8.290 nan 0.000 0.481 143 T N -2.139 112.471 114.554 0.093 0.000 2.896 143 T HA 0.783 5.133 4.350 -0.000 0.000 0.297 143 T C -1.529 173.272 174.700 0.169 0.000 1.108 143 T CA -0.604 61.572 62.100 0.126 0.000 1.004 143 T CB 2.977 71.886 68.868 0.069 0.000 1.159 143 T HN 0.680 nan 8.240 nan 0.000 0.499 144 D N -0.307 120.204 120.400 0.185 0.000 2.692 144 D HA 0.337 4.977 4.640 -0.000 0.000 0.290 144 D C -1.092 175.300 176.300 0.153 0.000 1.281 144 D CA -0.628 53.491 54.000 0.199 0.000 0.804 144 D CB 1.836 42.811 40.800 0.292 0.000 1.331 144 D HN 0.677 nan 8.370 nan 0.000 0.432 145 L N 1.112 122.415 121.223 0.133 0.000 2.331 145 L HA 0.515 4.855 4.340 -0.000 0.000 0.278 145 L C -0.209 176.729 176.870 0.113 0.000 1.106 145 L CA -0.601 54.302 54.840 0.105 0.000 0.824 145 L CB 1.262 43.370 42.059 0.081 0.000 1.142 145 L HN 0.078 nan 8.230 nan 0.000 0.443 146 V N 2.185 122.174 119.914 0.125 0.000 2.735 146 V HA 0.575 4.694 4.120 -0.000 0.000 0.310 146 V C -0.292 175.862 176.094 0.100 0.000 1.061 146 V CA -0.421 61.956 62.300 0.128 0.000 0.913 146 V CB 2.153 34.102 31.823 0.210 0.000 1.005 146 V HN 0.855 nan 8.190 nan 0.000 0.428 147 S N 3.674 119.402 115.700 0.046 0.000 2.627 147 S HA 0.744 5.214 4.470 -0.000 0.000 0.283 147 S C -0.866 173.724 174.600 -0.016 0.000 1.127 147 S CA -0.609 57.608 58.200 0.029 0.000 0.863 147 S CB 2.077 65.286 63.200 0.015 0.000 1.121 147 S HN 0.549 nan 8.310 nan 0.000 0.479 148 I N 2.393 122.955 120.570 -0.013 0.000 2.466 148 I HA 0.280 4.449 4.170 -0.000 0.000 0.279 148 I C -2.089 173.998 176.117 -0.050 0.000 1.033 148 I CA -2.202 59.077 61.300 -0.035 0.000 1.123 148 I CB 1.919 39.909 38.000 -0.018 0.000 1.237 148 I HN 0.384 nan 8.210 nan 0.000 0.460 149 P HA -0.190 nan 4.420 nan 0.000 0.216 149 P C 0.473 177.522 177.300 -0.419 0.000 1.154 149 P CA 1.586 64.521 63.100 -0.275 0.000 0.865 149 P CB 0.052 31.548 31.700 -0.340 0.000 0.789 150 H N -1.207 117.883 119.070 0.034 0.000 2.499 150 H HA 0.543 5.098 4.556 -0.000 0.000 0.262 150 H C 0.925 176.281 175.328 0.047 0.000 1.363 150 H CA 0.028 56.101 56.048 0.042 0.000 1.072 150 H CB -0.055 29.730 29.762 0.038 0.000 1.602 150 H HN 0.115 nan 8.280 nan 0.000 0.526 151 G N 0.700 109.550 108.800 0.084 0.000 2.947 151 G HA2 0.356 4.316 3.960 -0.000 0.000 0.293 151 G HA3 0.356 4.316 3.960 -0.000 0.000 0.293 151 G C -2.781 172.170 174.900 0.084 0.000 1.243 151 G CA -1.322 43.831 45.100 0.088 0.000 0.802 151 G HN -0.041 nan 8.290 nan 0.000 0.560 152 P HA 0.162 nan 4.420 nan 0.000 0.269 152 P C -0.527 176.803 177.300 0.051 0.000 1.209 152 P CA -0.197 62.951 63.100 0.079 0.000 0.776 152 P CB 0.538 32.274 31.700 0.060 0.000 0.876 153 N N 2.242 120.972 118.700 0.050 0.000 3.050 153 N HA 0.237 4.977 4.740 -0.000 0.000 0.289 153 N C -0.839 174.686 175.510 0.026 0.000 1.209 153 N CA -0.179 52.890 53.050 0.031 0.000 1.154 153 N CB -0.736 37.770 38.487 0.032 0.000 1.444 153 N HN 0.160 nan 8.380 nan 0.000 0.529 154 V N -1.616 118.309 119.914 0.019 0.000 3.159 154 V HA 0.727 4.847 4.120 -0.000 0.000 0.308 154 V C -0.275 175.825 176.094 0.010 0.000 1.190 154 V CA -0.817 61.489 62.300 0.009 0.000 1.037 154 V CB 1.849 33.667 31.823 -0.008 0.000 1.060 154 V HN 0.115 nan 8.190 nan 0.000 0.437 155 T N 1.506 116.063 114.554 0.005 0.000 2.881 155 T HA 0.748 5.098 4.350 -0.000 0.000 0.290 155 T C -0.820 173.880 174.700 -0.000 0.000 1.000 155 T CA -0.382 61.728 62.100 0.017 0.000 0.978 155 T CB 1.621 70.502 68.868 0.022 0.000 0.997 155 T HN 0.809 nan 8.240 nan 0.000 0.443 156 V N 2.749 122.668 119.914 0.009 0.000 2.864 156 V HA 0.575 4.694 4.120 -0.000 0.000 0.314 156 V C 0.028 176.132 176.094 0.017 0.000 1.073 156 V CA -1.186 61.095 62.300 -0.032 0.000 0.956 156 V CB 2.211 33.948 31.823 -0.144 0.000 1.023 156 V HN 0.733 nan 8.190 nan 0.000 0.435 157 R N 2.257 122.757 120.500 -0.001 0.000 2.202 157 R HA 0.712 5.052 4.340 -0.000 0.000 0.334 157 R C -0.452 175.874 176.300 0.043 0.000 1.036 157 R CA 0.055 56.178 56.100 0.038 0.000 0.878 157 R CB 0.807 31.122 30.300 0.025 0.000 1.067 157 R HN 0.927 nan 8.270 nan 0.000 0.457 158 A N 4.052 126.944 122.820 0.120 0.000 2.479 158 A HA 0.449 4.769 4.320 -0.000 0.000 0.296 158 A C -1.075 176.638 177.584 0.216 0.000 1.121 158 A CA -1.075 51.063 52.037 0.168 0.000 0.743 158 A CB 1.332 20.516 19.000 0.307 0.000 1.323 158 A HN 0.767 nan 8.150 nan 0.000 0.415 159 N N 0.293 119.124 118.700 0.218 0.000 2.518 159 N HA 0.437 5.176 4.740 -0.000 0.000 0.266 159 N C -0.919 174.757 175.510 0.276 0.000 1.196 159 N CA 0.561 53.738 53.050 0.211 0.000 0.947 159 N CB 0.727 39.322 38.487 0.179 0.000 1.098 159 N HN 0.516 nan 8.380 nan 0.000 0.450 160 I N 0.741 121.420 120.570 0.181 0.000 2.534 160 I HA 0.324 4.494 4.170 -0.000 0.000 0.288 160 I C -0.460 175.695 176.117 0.062 0.000 1.077 160 I CA -0.987 60.324 61.300 0.019 0.000 1.051 160 I CB 1.986 39.931 38.000 -0.092 0.000 1.234 160 I HN 0.366 nan 8.210 nan 0.000 0.425 161 A N 4.882 127.694 122.820 -0.014 0.000 2.252 161 A HA 0.786 5.105 4.320 -0.000 0.000 0.309 161 A C 0.170 177.778 177.584 0.040 0.000 1.285 161 A CA -0.466 51.632 52.037 0.101 0.000 0.900 161 A CB 0.701 19.834 19.000 0.221 0.000 1.157 161 A HN 0.805 nan 8.150 nan 0.000 0.536 162 A N 4.026 126.932 122.820 0.144 0.000 2.376 162 A HA 0.524 4.844 4.320 -0.000 0.000 0.298 162 A C 0.112 177.772 177.584 0.127 0.000 1.271 162 A CA -0.298 51.828 52.037 0.148 0.000 0.926 162 A CB -0.550 18.531 19.000 0.136 0.000 1.141 162 A HN 0.767 nan 8.150 nan 0.000 0.539 163 I N 3.441 124.072 120.570 0.102 0.000 2.505 163 I HA 0.035 4.204 4.170 -0.000 0.000 0.287 163 I C 1.592 177.784 176.117 0.124 0.000 1.104 163 I CA 0.393 61.773 61.300 0.134 0.000 1.387 163 I CB 0.896 38.947 38.000 0.086 0.000 1.404 163 I HN 0.831 nan 8.210 nan 0.000 0.528 164 T N 1.173 115.794 114.554 0.112 0.000 2.990 164 T HA 0.279 4.628 4.350 -0.000 0.000 0.249 164 T C 0.514 175.257 174.700 0.071 0.000 1.039 164 T CA -0.057 62.080 62.100 0.062 0.000 1.036 164 T CB 0.288 69.177 68.868 0.036 0.000 0.994 164 T HN 0.564 nan 8.240 nan 0.000 0.489 165 E N 0.856 121.115 120.200 0.099 0.000 2.331 165 E HA 0.603 4.953 4.350 -0.000 0.000 0.275 165 E C -1.370 175.296 176.600 0.111 0.000 0.895 165 E CA -0.805 55.650 56.400 0.092 0.000 0.753 165 E CB 2.488 32.212 29.700 0.040 0.000 1.216 165 E HN 0.407 nan 8.360 nan 0.000 0.434 166 S N 1.272 117.051 115.700 0.132 0.000 2.615 166 S HA 0.665 5.135 4.470 -0.000 0.000 0.269 166 S C -1.688 172.997 174.600 0.142 0.000 1.161 166 S CA -0.980 57.286 58.200 0.111 0.000 0.817 166 S CB 2.295 65.534 63.200 0.064 0.000 1.131 166 S HN 0.443 nan 8.310 nan 0.000 0.467 167 D N 0.162 120.644 120.400 0.138 0.000 2.891 167 D HA 0.360 4.999 4.640 -0.000 0.000 0.224 167 D C -1.237 175.177 176.300 0.190 0.000 1.321 167 D CA -0.325 53.752 54.000 0.128 0.000 0.929 167 D CB 0.993 41.819 40.800 0.044 0.000 1.551 167 D HN 0.736 nan 8.370 nan 0.000 0.574 168 K N 2.361 122.904 120.400 0.237 0.000 3.148 168 K HA -0.245 4.074 4.320 -0.000 0.000 0.267 168 K C -0.208 176.635 176.600 0.405 0.000 0.996 168 K CA 0.533 56.989 56.287 0.283 0.000 0.737 168 K CB -1.205 31.437 32.500 0.237 0.000 1.308 168 K HN 0.452 nan 8.250 nan 0.000 0.470 169 F N -0.149 119.908 119.950 0.179 0.000 2.522 169 F HA 0.289 4.816 4.527 -0.001 0.000 0.275 169 F C 0.544 176.334 175.800 -0.018 0.000 0.890 169 F CA -0.122 57.933 58.000 0.091 0.000 1.157 169 F CB 0.380 39.311 39.000 -0.115 0.000 1.117 169 F HN -0.035 nan 8.300 nan 0.000 0.787 170 F N 2.313 122.396 119.950 0.221 0.000 2.459 170 F HA 0.300 4.827 4.527 -0.000 0.000 0.346 170 F C -0.014 175.790 175.800 0.007 0.000 1.128 170 F CA -0.016 57.917 58.000 -0.112 0.000 1.268 170 F CB 0.353 39.230 39.000 -0.204 0.000 1.161 170 F HN -0.233 nan 8.300 nan 0.000 0.583 171 I N 2.359 122.835 120.570 -0.156 0.000 2.406 171 I HA 0.141 4.311 4.170 -0.000 0.000 0.290 171 I C -0.156 175.669 176.117 -0.486 0.000 0.999 171 I CA -0.609 60.552 61.300 -0.232 0.000 1.124 171 I CB 1.509 39.332 38.000 -0.296 0.000 1.289 171 I HN 0.586 nan 8.210 nan 0.000 0.441 172 N N 4.590 122.743 118.700 -0.912 0.000 2.440 172 N HA 0.104 4.844 4.740 -0.000 0.000 0.265 172 N C 1.027 176.220 175.510 -0.527 0.000 1.239 172 N CA 1.024 53.383 53.050 -1.152 0.000 0.909 172 N CB 0.459 38.099 38.487 -1.413 0.000 1.066 172 N HN 0.993 nan 8.380 nan 0.000 0.474 173 G N 1.661 110.232 108.800 -0.381 0.000 2.176 173 G HA2 -0.339 3.620 3.960 -0.000 0.000 0.253 173 G HA3 -0.339 3.620 3.960 -0.000 0.000 0.253 173 G C 0.895 175.667 174.900 -0.213 0.000 0.979 173 G CA 0.543 45.502 45.100 -0.236 0.000 0.641 173 G HN 0.736 nan 8.290 nan 0.000 0.530 174 S N 0.007 115.508 115.700 -0.332 0.000 2.453 174 S HA 0.025 4.495 4.470 -0.000 0.000 0.231 174 S C 1.408 175.841 174.600 -0.279 0.000 1.005 174 S CA 1.361 59.360 58.200 -0.334 0.000 0.949 174 S CB -0.195 62.537 63.200 -0.780 0.000 0.774 174 S HN 1.556 nan 8.310 nan 0.000 0.510 175 N N 0.409 118.915 118.700 -0.323 0.000 2.909 175 N HA -0.118 4.622 4.740 -0.000 0.000 0.242 175 N C -0.387 174.839 175.510 -0.473 0.000 0.975 175 N CA 1.497 54.372 53.050 -0.291 0.000 0.921 175 N CB -1.812 36.570 38.487 -0.175 0.000 1.112 175 N HN 0.891 nan 8.380 nan 0.000 0.581 176 W N -0.616 120.428 121.300 -0.426 0.000 2.639 176 W HA 0.676 5.336 4.660 0.000 0.000 0.347 176 W C 0.239 176.673 176.519 -0.141 0.000 1.067 176 W CA -0.637 56.483 57.345 -0.374 0.000 1.218 176 W CB 0.530 29.813 29.460 -0.294 0.000 1.393 176 W HN -0.043 nan 8.180 nan 0.000 0.557 177 E N 1.084 121.451 120.200 0.279 0.000 2.562 177 E HA 0.351 4.700 4.350 -0.000 0.000 0.214 177 E C 0.552 177.416 176.600 0.439 0.000 0.979 177 E CA 0.001 56.530 56.400 0.216 0.000 1.002 177 E CB 1.446 31.149 29.700 0.005 0.000 1.048 177 E HN 0.635 nan 8.360 nan 0.000 0.488 178 G N 0.787 109.881 108.800 0.490 0.000 2.550 178 G HA2 0.565 4.525 3.960 -0.000 0.000 0.293 178 G HA3 0.565 4.525 3.960 -0.000 0.000 0.293 178 G C -1.593 173.346 174.900 0.064 0.000 1.402 178 G CA -0.857 44.424 45.100 0.303 0.000 0.784 178 G HN 0.119 nan 8.290 nan 0.000 0.482 179 I N -2.148 118.396 120.570 -0.042 0.000 2.730 179 I HA 0.840 5.010 4.170 -0.000 0.000 0.298 179 I C -1.584 174.519 176.117 -0.022 0.000 1.089 179 I CA -1.329 59.856 61.300 -0.192 0.000 1.041 179 I CB 2.413 40.248 38.000 -0.275 0.000 1.235 179 I HN 0.454 nan 8.210 nan 0.000 0.423 180 L N 5.248 126.409 121.223 -0.104 0.000 2.313 180 L HA 0.658 4.998 4.340 -0.000 0.000 0.273 180 L C 0.277 177.069 176.870 -0.131 0.000 1.028 180 L CA 0.067 54.839 54.840 -0.114 0.000 0.871 180 L CB 0.878 42.752 42.059 -0.308 0.000 1.242 180 L HN 0.834 nan 8.230 nan 0.000 0.434 181 G N 5.077 113.855 108.800 -0.038 0.000 2.372 181 G HA2 0.347 4.307 3.960 -0.000 0.000 0.286 181 G HA3 0.347 4.307 3.960 -0.000 0.000 0.286 181 G C 0.484 175.355 174.900 -0.049 0.000 1.153 181 G CA -0.350 44.732 45.100 -0.030 0.000 0.985 181 G HN 0.732 nan 8.290 nan 0.000 0.429 182 L N 1.999 123.156 121.223 -0.111 0.000 2.607 182 L HA 0.251 4.591 4.340 -0.000 0.000 0.228 182 L C 1.914 178.761 176.870 -0.039 0.000 1.123 182 L CA -0.118 54.627 54.840 -0.158 0.000 0.890 182 L CB -0.086 41.688 42.059 -0.476 0.000 1.103 182 L HN 0.587 nan 8.230 nan 0.000 0.468 183 A N -0.870 121.903 122.820 -0.077 0.000 2.336 183 A HA 0.394 4.713 4.320 -0.000 0.000 0.278 183 A C -0.611 176.752 177.584 -0.368 0.000 1.371 183 A CA -0.161 51.659 52.037 -0.360 0.000 0.842 183 A CB 0.005 18.845 19.000 -0.267 0.000 1.363 183 A HN 0.090 nan 8.150 nan 0.000 0.517 184 Y N -1.706 118.482 120.300 -0.187 0.000 2.326 184 Y HA 0.413 4.963 4.550 -0.000 0.000 0.324 184 Y C 1.666 177.553 175.900 -0.021 0.000 1.291 184 Y CA 0.229 58.290 58.100 -0.065 0.000 1.348 184 Y CB 0.813 39.241 38.460 -0.054 0.000 1.294 184 Y HN 0.656 nan 8.280 nan 0.000 0.525 185 A N 0.602 123.542 122.820 0.201 0.000 2.024 185 A HA -0.248 4.072 4.320 -0.000 0.000 0.220 185 A C 2.000 179.644 177.584 0.100 0.000 1.164 185 A CA 1.936 54.048 52.037 0.124 0.000 0.643 185 A CB -0.800 18.267 19.000 0.112 0.000 0.806 185 A HN 0.965 nan 8.150 nan 0.000 0.451 186 E N 0.104 120.374 120.200 0.117 0.000 2.171 186 E HA -0.202 4.147 4.350 -0.000 0.000 0.197 186 E C 1.474 178.126 176.600 0.086 0.000 0.997 186 E CA 1.585 58.044 56.400 0.098 0.000 0.810 186 E CB -0.256 29.520 29.700 0.128 0.000 0.738 186 E HN 0.855 nan 8.360 nan 0.000 0.467 187 I N -2.682 117.913 120.570 0.041 0.000 3.941 187 I HA 0.411 4.581 4.170 -0.000 0.000 0.335 187 I C 0.442 176.558 176.117 -0.003 0.000 1.402 187 I CA -0.625 60.656 61.300 -0.032 0.000 1.112 187 I CB 0.487 38.319 38.000 -0.281 0.000 1.043 187 I HN -0.101 nan 8.210 nan 0.000 0.395 188 A N 1.861 124.706 122.820 0.042 0.000 2.386 188 A HA 0.618 4.938 4.320 -0.000 0.000 0.248 188 A C 0.075 177.701 177.584 0.071 0.000 1.082 188 A CA -0.264 51.819 52.037 0.077 0.000 0.789 188 A CB 0.411 19.467 19.000 0.093 0.000 1.025 188 A HN 0.361 nan 8.150 nan 0.000 0.490 189 R N 1.688 122.243 120.500 0.092 0.000 2.664 189 R HA 0.408 4.748 4.340 -0.000 0.000 0.286 189 R C -2.147 174.194 176.300 0.068 0.000 0.967 189 R CA -2.460 53.665 56.100 0.040 0.000 0.933 189 R CB 0.914 31.189 30.300 -0.042 0.000 1.146 189 R HN 0.536 nan 8.270 nan 0.000 0.468 190 P HA -0.076 nan 4.420 nan 0.000 0.225 190 P C -0.635 176.677 177.300 0.020 0.000 1.156 190 P CA 0.992 64.097 63.100 0.010 0.000 0.787 190 P CB 0.457 32.166 31.700 0.016 0.000 0.802 191 D N -2.240 118.182 120.400 0.037 0.000 2.713 191 D HA 0.067 4.706 4.640 -0.000 0.000 0.306 191 D C -0.137 176.193 176.300 0.049 0.000 1.299 191 D CA -0.656 53.367 54.000 0.038 0.000 0.823 191 D CB -0.361 40.457 40.800 0.031 0.000 1.353 191 D HN -0.313 nan 8.370 nan 0.000 0.447 192 D N -0.765 119.663 120.400 0.046 0.000 2.392 192 D HA -0.113 4.527 4.640 -0.000 0.000 0.228 192 D C 1.256 177.586 176.300 0.051 0.000 1.003 192 D CA 0.941 54.972 54.000 0.052 0.000 0.917 192 D CB -0.395 40.433 40.800 0.048 0.000 0.890 192 D HN 0.297 nan 8.370 nan 0.000 0.532 193 S N -0.758 114.970 115.700 0.046 0.000 2.527 193 S HA 0.002 4.472 4.470 -0.000 0.000 0.222 193 S C 0.801 175.433 174.600 0.053 0.000 0.985 193 S CA -0.583 57.643 58.200 0.043 0.000 0.921 193 S CB -0.414 62.807 63.200 0.036 0.000 0.772 193 S HN 0.224 nan 8.310 nan 0.000 0.529 194 L N 3.292 124.555 121.223 0.066 0.000 2.334 194 L HA 0.381 4.721 4.340 -0.000 0.000 0.286 194 L C 0.174 177.097 176.870 0.089 0.000 1.108 194 L CA -0.234 54.656 54.840 0.083 0.000 0.875 194 L CB 0.120 42.241 42.059 0.102 0.000 1.246 194 L HN 0.266 nan 8.230 nan 0.000 0.439 195 E N 6.263 126.509 120.200 0.077 0.000 2.585 195 E HA 0.043 4.393 4.350 -0.000 0.000 0.252 195 E C -2.128 174.528 176.600 0.093 0.000 0.981 195 E CA -1.279 55.164 56.400 0.071 0.000 0.943 195 E CB 0.558 30.284 29.700 0.042 0.000 0.923 195 E HN 0.426 nan 8.360 nan 0.000 0.486 196 P HA -0.033 nan 4.420 nan 0.000 0.272 196 P C -0.037 177.333 177.300 0.117 0.000 1.230 196 P CA -0.182 62.995 63.100 0.128 0.000 0.788 196 P CB 0.384 32.149 31.700 0.108 0.000 0.949 197 F N 1.705 121.666 119.950 0.018 0.000 2.091 197 F HA -0.242 4.285 4.527 -0.000 0.000 0.299 197 F C 1.959 177.720 175.800 -0.065 0.000 1.103 197 F CA 1.602 59.563 58.000 -0.064 0.000 1.228 197 F CB -0.723 38.147 39.000 -0.218 0.000 0.984 197 F HN 0.210 nan 8.300 nan 0.000 0.477 198 F N 1.264 121.129 119.950 -0.141 0.000 2.216 198 F HA -0.162 4.365 4.527 -0.000 0.000 0.300 198 F C 2.004 177.676 175.800 -0.213 0.000 1.085 198 F CA 1.918 59.785 58.000 -0.223 0.000 1.326 198 F CB -0.590 38.371 39.000 -0.066 0.000 1.027 198 F HN -0.015 nan 8.300 nan 0.000 0.497 199 D N -0.761 119.638 120.400 -0.003 0.000 2.117 199 D HA -0.159 4.480 4.640 -0.000 0.000 0.197 199 D C 2.445 178.647 176.300 -0.164 0.000 0.987 199 D CA 1.644 55.633 54.000 -0.019 0.000 0.829 199 D CB -0.471 40.355 40.800 0.043 0.000 0.961 199 D HN 0.149 nan 8.370 nan 0.000 0.460 200 S N 0.208 115.761 115.700 -0.245 0.000 2.368 200 S HA -0.113 4.356 4.470 -0.000 0.000 0.225 200 S C 1.805 176.165 174.600 -0.401 0.000 1.030 200 S CA 0.358 58.390 58.200 -0.279 0.000 0.999 200 S CB -0.322 62.716 63.200 -0.270 0.000 0.844 200 S HN 0.179 nan 8.310 nan 0.000 0.459 201 L N 2.049 122.870 121.223 -0.669 0.000 1.989 201 L HA -0.079 4.261 4.340 -0.000 0.000 0.211 201 L C 2.201 178.786 176.870 -0.474 0.000 1.071 201 L CA 1.739 56.170 54.840 -0.683 0.000 0.749 201 L CB -0.776 40.677 42.059 -1.010 0.000 0.890 201 L HN 0.141 nan 8.230 nan 0.000 0.431 202 V N -0.225 119.408 119.914 -0.469 0.000 2.358 202 V HA -0.284 3.835 4.120 -0.000 0.000 0.246 202 V C 2.644 178.621 176.094 -0.195 0.000 1.047 202 V CA 2.092 64.223 62.300 -0.283 0.000 1.035 202 V CB -0.710 31.013 31.823 -0.168 0.000 0.658 202 V HN 0.535 nan 8.190 nan 0.000 0.452 203 K N -0.256 120.037 120.400 -0.179 0.000 2.097 203 K HA -0.173 4.147 4.320 -0.000 0.000 0.205 203 K C 2.091 178.595 176.600 -0.159 0.000 1.050 203 K CA 1.426 57.631 56.287 -0.136 0.000 0.938 203 K CB -0.016 32.423 32.500 -0.102 0.000 0.718 203 K HN 0.511 nan 8.250 nan 0.000 0.442 204 Q N -0.059 119.631 119.800 -0.183 0.000 2.424 204 Q HA 0.004 4.344 4.340 -0.000 0.000 0.204 204 Q C 0.425 176.316 176.000 -0.182 0.000 0.933 204 Q CA 0.786 56.491 55.803 -0.163 0.000 0.929 204 Q CB 0.934 29.585 28.738 -0.145 0.000 1.037 204 Q HN 0.382 nan 8.270 nan 0.000 0.511 205 T N -4.153 110.270 114.554 -0.219 0.000 2.693 205 T HA 0.282 4.631 4.350 -0.000 0.000 0.278 205 T C -0.124 174.400 174.700 -0.293 0.000 0.994 205 T CA -0.765 61.215 62.100 -0.200 0.000 1.033 205 T CB 0.862 69.660 68.868 -0.116 0.000 1.342 205 T HN 0.023 nan 8.240 nan 0.000 0.538 206 H N -0.971 118.078 119.070 -0.036 0.000 2.505 206 H HA 0.505 5.061 4.556 -0.000 0.000 0.289 206 H C 0.130 175.456 175.328 -0.004 0.000 1.052 206 H CA -0.243 55.796 56.048 -0.014 0.000 1.156 206 H CB -0.009 29.754 29.762 0.002 0.000 1.507 206 H HN 0.270 nan 8.280 nan 0.000 0.548 207 V N 3.142 123.074 119.914 0.029 0.000 2.540 207 V HA 0.027 4.147 4.120 -0.000 0.000 0.297 207 V C -1.765 174.354 176.094 0.042 0.000 1.024 207 V CA -1.398 60.918 62.300 0.026 0.000 1.105 207 V CB 0.611 32.392 31.823 -0.070 0.000 0.938 207 V HN 0.223 nan 8.190 nan 0.000 0.482 208 P HA 0.036 nan 4.420 nan 0.000 0.267 208 P C -0.042 177.367 177.300 0.181 0.000 1.200 208 P CA -0.188 62.988 63.100 0.127 0.000 0.772 208 P CB 0.294 32.078 31.700 0.141 0.000 0.855 209 N N 2.852 121.668 118.700 0.193 0.000 3.103 209 N HA 0.186 4.926 4.740 -0.000 0.000 0.305 209 N C -0.922 174.772 175.510 0.308 0.000 1.232 209 N CA 0.280 53.522 53.050 0.320 0.000 1.190 209 N CB -1.179 37.447 38.487 0.231 0.000 1.461 209 N HN 0.336 nan 8.380 nan 0.000 0.538 210 L N 1.329 122.766 121.223 0.356 0.000 2.612 210 L HA 0.587 4.927 4.340 -0.000 0.000 0.256 210 L C -1.853 175.120 176.870 0.171 0.000 0.949 210 L CA -0.918 53.991 54.840 0.115 0.000 0.867 210 L CB 1.054 43.136 42.059 0.039 0.000 1.417 210 L HN 0.119 nan 8.230 nan 0.000 0.414 211 F N 1.119 120.992 119.950 -0.127 0.000 2.626 211 F HA 0.915 5.441 4.527 -0.000 0.000 0.311 211 F C -1.001 174.721 175.800 -0.129 0.000 1.088 211 F CA -0.485 57.433 58.000 -0.137 0.000 0.949 211 F CB 1.722 40.569 39.000 -0.256 0.000 1.322 211 F HN 0.486 nan 8.300 nan 0.000 0.461 212 S N 1.824 117.534 115.700 0.017 0.000 2.548 212 S HA 0.872 5.342 4.470 -0.000 0.000 0.286 212 S C -1.536 173.115 174.600 0.085 0.000 1.098 212 S CA -0.846 57.267 58.200 -0.145 0.000 0.930 212 S CB 1.933 64.879 63.200 -0.425 0.000 1.070 212 S HN 0.856 nan 8.310 nan 0.000 0.480 213 L N 1.696 122.947 121.223 0.047 0.000 2.385 213 L HA 0.578 4.918 4.340 -0.000 0.000 0.273 213 L C -0.490 176.501 176.870 0.200 0.000 0.990 213 L CA -0.433 54.490 54.840 0.139 0.000 0.821 213 L CB 2.133 44.266 42.059 0.123 0.000 1.279 213 L HN 0.789 nan 8.230 nan 0.000 0.412 214 Q N 4.747 124.654 119.800 0.177 0.000 2.401 214 Q HA 0.483 4.823 4.340 -0.000 0.000 0.260 214 Q C -1.695 174.248 176.000 -0.096 0.000 1.034 214 Q CA -0.541 55.330 55.803 0.114 0.000 0.737 214 Q CB 1.247 30.016 28.738 0.052 0.000 1.227 214 Q HN 0.623 nan 8.270 nan 0.000 0.488 215 L N 3.238 124.337 121.223 -0.206 0.000 2.275 215 L HA 0.478 4.817 4.340 -0.000 0.000 0.288 215 L C -0.586 176.076 176.870 -0.345 0.000 1.046 215 L CA -0.848 53.656 54.840 -0.560 0.000 0.805 215 L CB 1.259 42.846 42.059 -0.787 0.000 1.193 215 L HN 0.654 nan 8.230 nan 0.000 0.426 216 c N 3.171 121.612 118.600 -0.265 0.000 2.239 216 c HA 0.494 5.064 4.570 -0.000 0.000 0.323 216 c C 1.063 175.183 174.090 0.050 0.000 1.205 216 c CA -0.947 55.342 56.329 -0.066 0.000 1.584 216 c CB 0.129 42.614 42.510 -0.042 0.000 2.201 216 c HN 0.928 nan 8.230 nan 0.000 0.475 217 G N 1.867 110.682 108.800 0.025 0.000 2.403 217 G HA2 0.449 4.408 3.960 -0.000 0.000 0.259 217 G HA3 0.449 4.408 3.960 -0.000 0.000 0.259 217 G C 0.812 175.638 174.900 -0.124 0.000 1.244 217 G CA 0.249 45.360 45.100 0.018 0.000 0.849 217 G HN 0.967 nan 8.290 nan 0.000 0.532 218 A N 1.182 123.846 122.820 -0.259 0.000 2.014 218 A HA 0.399 4.719 4.320 -0.000 0.000 0.218 218 A C 2.187 179.330 177.584 -0.736 0.000 1.163 218 A CA 1.692 53.370 52.037 -0.599 0.000 0.652 218 A CB -0.464 17.974 19.000 -0.937 0.000 0.808 218 A HN 2.292 nan 8.150 nan 0.000 0.449 219 G N -2.502 106.057 108.800 -0.402 0.000 2.175 219 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.244 219 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.244 219 G C 0.122 175.084 174.900 0.103 0.000 0.982 219 G CA 0.410 45.447 45.100 -0.105 0.000 0.641 219 G HN 1.416 nan 8.290 nan 0.000 0.527 220 F N -2.037 117.957 119.950 0.073 0.000 2.711 220 F HA 0.785 5.312 4.527 -0.001 0.000 0.313 220 F C -2.923 172.885 175.800 0.012 0.000 1.141 220 F CA -2.962 55.064 58.000 0.043 0.000 0.941 220 F CB 0.188 39.208 39.000 0.033 0.000 1.349 220 F HN -0.050 nan 8.300 nan 0.000 0.464 221 P HA 0.385 nan 4.420 nan 0.000 0.271 221 P C -1.110 176.280 177.300 0.149 0.000 1.216 221 P CA -0.092 63.063 63.100 0.091 0.000 0.776 221 P CB 0.785 32.518 31.700 0.055 0.000 0.881 222 L N 2.979 124.237 121.223 0.057 0.000 2.313 222 L HA 0.402 4.742 4.340 -0.000 0.000 0.283 222 L C 0.807 177.701 176.870 0.039 0.000 1.013 222 L CA -0.938 53.943 54.840 0.068 0.000 0.816 222 L CB 1.293 43.360 42.059 0.014 0.000 1.236 222 L HN 0.412 nan 8.230 nan 0.000 0.419 223 N N 1.369 120.095 118.700 0.044 0.000 2.327 223 N HA 0.035 4.775 4.740 -0.000 0.000 0.257 223 N C 0.626 176.141 175.510 0.009 0.000 1.281 223 N CA -0.488 52.574 53.050 0.019 0.000 0.942 223 N CB 0.382 38.879 38.487 0.017 0.000 1.199 223 N HN 0.622 nan 8.380 nan 0.000 0.532 224 Q N -0.578 119.220 119.800 -0.004 0.000 2.062 224 Q HA -0.272 4.068 4.340 -0.000 0.000 0.209 224 Q C 1.636 177.636 176.000 0.000 0.000 0.996 224 Q CA 2.986 58.783 55.803 -0.011 0.000 0.859 224 Q CB -0.304 28.421 28.738 -0.023 0.000 0.920 224 Q HN 0.832 nan 8.270 nan 0.000 0.415 225 S N -0.542 115.160 115.700 0.003 0.000 2.387 225 S HA -0.143 4.327 4.470 -0.000 0.000 0.226 225 S C 1.647 176.260 174.600 0.021 0.000 1.026 225 S CA 1.128 59.333 58.200 0.009 0.000 0.972 225 S CB -0.316 62.888 63.200 0.006 0.000 0.814 225 S HN 0.421 nan 8.310 nan 0.000 0.477 226 E N 0.650 120.867 120.200 0.028 0.000 2.051 226 E HA -0.081 4.268 4.350 -0.000 0.000 0.192 226 E C 2.131 178.754 176.600 0.038 0.000 0.991 226 E CA 1.245 57.670 56.400 0.042 0.000 0.799 226 E CB -0.369 29.370 29.700 0.065 0.000 0.748 226 E HN 0.386 nan 8.360 nan 0.000 0.449 227 V N 1.110 121.042 119.914 0.029 0.000 2.759 227 V HA -0.152 3.968 4.120 -0.000 0.000 0.256 227 V C 1.799 177.921 176.094 0.047 0.000 1.080 227 V CA 1.127 63.441 62.300 0.022 0.000 1.101 227 V CB -0.149 31.680 31.823 0.010 0.000 0.698 227 V HN 0.233 nan 8.190 nan 0.000 0.477 228 L N -0.259 120.997 121.223 0.054 0.000 2.240 228 L HA 0.106 4.446 4.340 -0.000 0.000 0.211 228 L C 2.465 179.371 176.870 0.060 0.000 1.106 228 L CA 1.230 56.117 54.840 0.078 0.000 0.793 228 L CB -0.506 41.589 42.059 0.059 0.000 0.927 228 L HN 0.387 nan 8.230 nan 0.000 0.446 229 A N -1.484 121.360 122.820 0.040 0.000 2.169 229 A HA 0.063 4.383 4.320 -0.000 0.000 0.210 229 A C 1.314 178.910 177.584 0.021 0.000 1.168 229 A CA 0.070 52.125 52.037 0.030 0.000 0.813 229 A CB 0.032 19.048 19.000 0.026 0.000 0.861 229 A HN 0.224 nan 8.150 nan 0.000 0.481 230 S N 0.038 115.750 115.700 0.020 0.000 2.565 230 S HA 0.414 4.884 4.470 -0.000 0.000 0.276 230 S C -0.104 174.491 174.600 -0.008 0.000 1.326 230 S CA -0.365 57.842 58.200 0.012 0.000 1.045 230 S CB 0.707 63.916 63.200 0.015 0.000 0.918 230 S HN 0.196 nan 8.310 nan 0.000 0.505 231 V N 4.957 124.865 119.914 -0.010 0.000 2.488 231 V HA 0.350 4.470 4.120 -0.000 0.000 0.277 231 V C 1.426 177.517 176.094 -0.006 0.000 1.046 231 V CA 0.494 62.780 62.300 -0.023 0.000 0.986 231 V CB 0.969 32.777 31.823 -0.025 0.000 0.989 231 V HN 1.108 nan 8.190 nan 0.000 0.475 232 G N 2.884 111.688 108.800 0.005 0.000 3.088 232 G HA2 0.564 4.524 3.960 -0.000 0.000 0.217 232 G HA3 0.564 4.524 3.960 -0.000 0.000 0.217 232 G C 0.528 175.477 174.900 0.082 0.000 1.159 232 G CA 0.572 45.747 45.100 0.124 0.000 0.760 232 G HN 1.280 nan 8.290 nan 0.000 0.550 233 G N -1.002 107.791 108.800 -0.011 0.000 2.320 233 G HA2 0.373 4.333 3.960 -0.000 0.000 0.274 233 G HA3 0.373 4.333 3.960 -0.000 0.000 0.274 233 G C -1.236 173.638 174.900 -0.044 0.000 1.324 233 G CA -0.136 44.926 45.100 -0.063 0.000 0.957 233 G HN 0.690 nan 8.290 nan 0.000 0.481 234 S N -0.440 115.240 115.700 -0.033 0.000 2.540 234 S HA 0.704 5.174 4.470 -0.000 0.000 0.275 234 S C -0.507 174.117 174.600 0.040 0.000 1.123 234 S CA -0.428 57.777 58.200 0.008 0.000 0.907 234 S CB 1.740 64.955 63.200 0.024 0.000 1.081 234 S HN 0.948 nan 8.310 nan 0.000 0.476 235 M N 4.493 124.117 119.600 0.039 0.000 2.043 235 M HA 0.498 4.978 4.480 -0.000 0.000 0.322 235 M C -1.777 174.564 176.300 0.067 0.000 0.962 235 M CA -0.675 54.657 55.300 0.053 0.000 0.927 235 M CB 0.252 32.848 32.600 -0.008 0.000 1.466 235 M HN 0.456 nan 8.290 nan 0.000 0.412 236 I N 6.810 127.430 120.570 0.083 0.000 2.297 236 I HA 0.284 4.454 4.170 -0.000 0.000 0.291 236 I C -0.244 175.870 176.117 -0.006 0.000 1.033 236 I CA -0.383 60.906 61.300 -0.017 0.000 1.253 236 I CB 0.457 38.404 38.000 -0.089 0.000 1.396 236 I HN 0.740 nan 8.210 nan 0.000 0.476 237 I N 5.403 125.983 120.570 0.017 0.000 2.312 237 I HA 0.380 4.550 4.170 -0.000 0.000 0.291 237 I C 1.148 177.308 176.117 0.072 0.000 1.031 237 I CA 0.104 61.491 61.300 0.144 0.000 1.293 237 I CB 1.081 39.179 38.000 0.164 0.000 1.403 237 I HN 0.869 nan 8.210 nan 0.000 0.484 238 G N 3.879 112.773 108.800 0.156 0.000 2.141 238 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.242 238 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.242 238 G C 0.188 175.083 174.900 -0.008 0.000 0.982 238 G CA -0.210 44.961 45.100 0.117 0.000 0.662 238 G HN 1.159 nan 8.290 nan 0.000 0.527 239 G N -1.309 107.359 108.800 -0.220 0.000 2.489 239 G HA2 0.628 4.588 3.960 -0.000 0.000 0.305 239 G HA3 0.628 4.588 3.960 -0.000 0.000 0.305 239 G C -1.551 173.211 174.900 -0.230 0.000 1.311 239 G CA -0.475 44.458 45.100 -0.278 0.000 0.813 239 G HN 0.766 nan 8.290 nan 0.000 0.480 240 I N 1.009 121.605 120.570 0.044 0.000 2.466 240 I HA 0.319 4.489 4.170 -0.000 0.000 0.289 240 I C -1.349 175.070 176.117 0.504 0.000 1.026 240 I CA -0.653 60.793 61.300 0.243 0.000 1.078 240 I CB 2.266 40.392 38.000 0.210 0.000 1.249 240 I HN 0.346 nan 8.210 nan 0.000 0.429 241 D N 5.522 126.217 120.400 0.492 0.000 2.349 241 D HA 0.200 4.840 4.640 -0.000 0.000 0.232 241 D C 0.946 177.457 176.300 0.352 0.000 1.071 241 D CA -0.212 54.071 54.000 0.472 0.000 0.832 241 D CB 0.896 41.891 40.800 0.325 0.000 1.086 241 D HN 0.576 nan 8.370 nan 0.000 0.504 242 H N 1.567 120.746 119.070 0.181 0.000 2.518 242 H HA -0.101 4.455 4.556 -0.000 0.000 0.289 242 H C 1.849 177.005 175.328 -0.286 0.000 1.051 242 H CA 1.015 57.019 56.048 -0.073 0.000 1.280 242 H CB 0.506 30.212 29.762 -0.092 0.000 1.380 242 H HN 0.375 nan 8.280 nan 0.000 0.566 243 S N 0.880 116.564 115.700 -0.027 0.000 2.481 243 S HA -0.027 4.443 4.470 -0.000 0.000 0.231 243 S C 1.847 176.357 174.600 -0.151 0.000 0.996 243 S CA 0.270 58.415 58.200 -0.092 0.000 0.942 243 S CB -0.427 62.752 63.200 -0.035 0.000 0.768 243 S HN 0.323 nan 8.310 nan 0.000 0.520 244 L N 0.357 121.449 121.223 -0.219 0.000 2.591 244 L HA 0.296 4.635 4.340 -0.000 0.000 0.228 244 L C 0.464 177.212 176.870 -0.203 0.000 1.133 244 L CA -0.175 54.468 54.840 -0.328 0.000 0.880 244 L CB -0.531 41.082 42.059 -0.743 0.000 1.033 244 L HN 0.584 nan 8.230 nan 0.000 0.450 245 Y N -2.452 117.704 120.300 -0.240 0.000 2.655 245 Y HA 0.691 5.240 4.550 -0.000 0.000 0.336 245 Y C -0.359 175.528 175.900 -0.022 0.000 1.154 245 Y CA -1.579 56.470 58.100 -0.085 0.000 1.055 245 Y CB 0.921 39.388 38.460 0.012 0.000 1.295 245 Y HN -0.105 nan 8.280 nan 0.000 0.465 246 T N -1.029 113.612 114.554 0.145 0.000 2.924 246 T HA 0.786 5.136 4.350 -0.000 0.000 0.291 246 T C 0.360 175.170 174.700 0.183 0.000 1.045 246 T CA -0.257 61.871 62.100 0.047 0.000 1.015 246 T CB 1.093 69.988 68.868 0.046 0.000 1.103 246 T HN 2.319 nan 8.240 nan 0.000 0.496 247 G N 1.496 110.366 108.800 0.117 0.000 2.645 247 G HA2 -0.056 3.903 3.960 -0.000 0.000 0.239 247 G HA3 -0.056 3.903 3.960 -0.000 0.000 0.239 247 G C -0.197 174.842 174.900 0.231 0.000 1.331 247 G CA -0.264 44.930 45.100 0.158 0.000 0.890 247 G HN 1.241 nan 8.290 nan 0.000 0.572 248 S N -0.755 115.057 115.700 0.186 0.000 2.654 248 S HA 0.677 5.146 4.470 -0.000 0.000 0.283 248 S C 0.386 174.983 174.600 -0.006 0.000 1.180 248 S CA -0.545 57.706 58.200 0.085 0.000 1.021 248 S CB 1.471 64.633 63.200 -0.064 0.000 1.018 248 S HN 0.642 nan 8.310 nan 0.000 0.532 249 L N 1.712 122.801 121.223 -0.223 0.000 2.292 249 L HA 0.422 4.761 4.340 -0.000 0.000 0.284 249 L C -1.160 175.345 176.870 -0.609 0.000 1.065 249 L CA -0.245 54.325 54.840 -0.451 0.000 0.806 249 L CB 0.691 42.376 42.059 -0.623 0.000 1.175 249 L HN 0.646 nan 8.230 nan 0.000 0.431 250 W N 2.468 123.355 121.300 -0.687 0.000 2.632 250 W HA 0.472 5.132 4.660 -0.000 0.000 0.328 250 W C -0.842 175.069 176.519 -1.014 0.000 1.044 250 W CA -0.237 56.570 57.345 -0.897 0.000 1.225 250 W CB 1.286 29.885 29.460 -1.435 0.000 1.396 250 W HN 0.195 nan 8.180 nan 0.000 0.499 251 Y N 1.410 121.516 120.300 -0.324 0.000 2.409 251 Y HA 0.553 5.102 4.550 -0.000 0.000 0.339 251 Y C 0.512 176.572 175.900 0.266 0.000 1.033 251 Y CA -0.838 57.230 58.100 -0.054 0.000 1.094 251 Y CB 2.237 40.650 38.460 -0.079 0.000 1.210 251 Y HN 0.144 nan 8.280 nan 0.000 0.456 252 T N 4.429 119.303 114.554 0.533 0.000 2.856 252 T HA 0.515 4.865 4.350 -0.000 0.000 0.283 252 T C -2.867 172.008 174.700 0.292 0.000 1.008 252 T CA -2.637 59.748 62.100 0.476 0.000 0.997 252 T CB 1.106 70.228 68.868 0.424 0.000 0.992 252 T HN 0.242 nan 8.240 nan 0.000 0.454 253 P HA 0.280 nan 4.420 nan 0.000 0.271 253 P C -0.560 176.843 177.300 0.171 0.000 1.218 253 P CA -0.194 63.005 63.100 0.165 0.000 0.780 253 P CB 0.319 32.098 31.700 0.132 0.000 0.901 254 I N 3.476 124.146 120.570 0.166 0.000 2.363 254 I HA 0.143 4.313 4.170 -0.000 0.000 0.292 254 I C 1.977 178.189 176.117 0.158 0.000 1.075 254 I CA -0.034 61.388 61.300 0.204 0.000 1.333 254 I CB 0.529 38.677 38.000 0.248 0.000 1.415 254 I HN 0.433 nan 8.210 nan 0.000 0.502 255 R N 5.458 126.064 120.500 0.178 0.000 2.081 255 R HA -0.035 4.305 4.340 -0.000 0.000 0.235 255 R C 0.732 177.099 176.300 0.113 0.000 1.131 255 R CA 1.355 57.542 56.100 0.146 0.000 0.960 255 R CB 0.271 30.678 30.300 0.178 0.000 0.856 255 R HN 0.593 nan 8.270 nan 0.000 0.436 256 R N -0.116 120.485 120.500 0.168 0.000 2.604 256 R HA 0.117 4.457 4.340 -0.000 0.000 0.270 256 R C -1.667 174.721 176.300 0.146 0.000 1.052 256 R CA -0.466 55.683 56.100 0.082 0.000 0.902 256 R CB 1.650 31.928 30.300 -0.036 0.000 1.233 256 R HN 0.017 nan 8.270 nan 0.000 0.455 257 E N 4.837 124.955 120.200 -0.136 0.000 1.861 257 E HA 0.108 4.458 4.350 -0.000 0.000 0.263 257 E C -0.308 176.201 176.600 -0.153 0.000 1.137 257 E CA -0.025 56.031 56.400 -0.574 0.000 0.944 257 E CB 0.284 29.308 29.700 -1.126 0.000 1.092 257 E HN 0.510 nan 8.360 nan 0.000 0.420 258 W N 1.881 123.112 121.300 -0.114 0.000 4.565 258 W HA 0.190 4.850 4.660 -0.000 0.000 0.169 258 W C -0.382 176.112 176.519 -0.042 0.000 3.393 258 W CA -0.245 57.075 57.345 -0.041 0.000 1.387 258 W CB -0.436 28.998 29.460 -0.043 0.000 1.999 258 W HN 0.071 nan 8.180 nan 0.000 0.487 259 Y N 0.546 120.610 120.300 -0.394 0.000 2.344 259 Y HA 0.336 4.885 4.550 -0.000 0.000 0.330 259 Y C -0.145 175.652 175.900 -0.172 0.000 1.330 259 Y CA -0.405 57.463 58.100 -0.387 0.000 1.479 259 Y CB 0.132 38.212 38.460 -0.633 0.000 1.428 259 Y HN -0.159 nan 8.280 nan 0.000 0.544 260 Y N 1.040 121.519 120.300 0.299 0.000 2.632 260 Y HA 0.115 4.665 4.550 -0.000 0.000 0.336 260 Y C 0.320 176.358 175.900 0.230 0.000 1.237 260 Y CA -0.292 58.004 58.100 0.327 0.000 1.595 260 Y CB -0.167 38.510 38.460 0.361 0.000 1.508 260 Y HN 0.403 nan 8.280 nan 0.000 0.480 261 E N 3.026 123.418 120.200 0.321 0.000 2.259 261 E HA 0.475 4.824 4.350 -0.000 0.000 0.281 261 E C -0.808 175.943 176.600 0.251 0.000 1.027 261 E CA -0.576 55.985 56.400 0.268 0.000 0.838 261 E CB 0.888 30.830 29.700 0.404 0.000 1.066 261 E HN 0.429 nan 8.360 nan 0.000 0.401 262 V N 1.512 121.540 119.914 0.190 0.000 3.158 262 V HA 0.644 4.764 4.120 -0.000 0.000 0.311 262 V C -0.505 175.661 176.094 0.119 0.000 1.181 262 V CA -1.006 61.387 62.300 0.155 0.000 1.054 262 V CB 1.676 33.580 31.823 0.136 0.000 1.085 262 V HN 0.621 nan 8.190 nan 0.000 0.446 263 I N 1.547 122.169 120.570 0.087 0.000 2.447 263 I HA 0.489 4.659 4.170 -0.000 0.000 0.287 263 I C -0.802 175.326 176.117 0.018 0.000 1.023 263 I CA -0.413 60.932 61.300 0.074 0.000 1.083 263 I CB 1.873 39.925 38.000 0.087 0.000 1.245 263 I HN 0.504 nan 8.210 nan 0.000 0.434 264 I N 6.593 127.178 120.570 0.025 0.000 2.365 264 I HA 0.128 4.298 4.170 -0.000 0.000 0.291 264 I C 1.108 177.263 176.117 0.063 0.000 1.004 264 I CA -0.227 61.056 61.300 -0.027 0.000 1.311 264 I CB 1.660 39.625 38.000 -0.058 0.000 1.401 264 I HN 0.495 nan 8.210 nan 0.000 0.491 265 V N 2.734 122.656 119.914 0.013 0.000 3.645 265 V HA 0.410 4.530 4.120 -0.000 0.000 0.275 265 V C 0.490 176.610 176.094 0.044 0.000 1.356 265 V CA 0.038 62.372 62.300 0.056 0.000 1.051 265 V CB -0.054 31.772 31.823 0.005 0.000 0.828 265 V HN 0.859 nan 8.190 nan 0.000 0.441 266 R N -0.357 120.099 120.500 -0.074 0.000 2.634 266 R HA 0.687 5.027 4.340 -0.000 0.000 0.263 266 R C -2.476 173.634 176.300 -0.317 0.000 1.060 266 R CA -0.369 55.613 56.100 -0.198 0.000 0.898 266 R CB 2.676 32.632 30.300 -0.573 0.000 1.253 266 R HN 0.054 nan 8.270 nan 0.000 0.461 267 V N 2.633 122.313 119.914 -0.390 0.000 2.638 267 V HA 0.479 4.599 4.120 -0.000 0.000 0.306 267 V C -0.811 175.188 176.094 -0.158 0.000 1.052 267 V CA -0.724 61.363 62.300 -0.354 0.000 0.885 267 V CB 2.000 33.446 31.823 -0.629 0.000 0.999 267 V HN 0.793 nan 8.190 nan 0.000 0.424 268 E N 4.226 124.383 120.200 -0.070 0.000 2.288 268 E HA 0.611 4.961 4.350 -0.000 0.000 0.268 268 E C -1.478 175.112 176.600 -0.018 0.000 0.885 268 E CA -0.865 55.518 56.400 -0.028 0.000 0.767 268 E CB 2.715 32.431 29.700 0.025 0.000 1.220 268 E HN 0.373 nan 8.360 nan 0.000 0.427 269 I N 3.110 123.678 120.570 -0.003 0.000 2.382 269 I HA 0.198 4.368 4.170 -0.000 0.000 0.285 269 I C -0.155 175.988 176.117 0.043 0.000 1.007 269 I CA -0.678 60.635 61.300 0.023 0.000 1.142 269 I CB 0.615 38.622 38.000 0.012 0.000 1.289 269 I HN 0.595 nan 8.210 nan 0.000 0.453 270 N N 5.124 123.866 118.700 0.069 0.000 2.725 270 N HA -0.208 4.532 4.740 -0.000 0.000 0.251 270 N C 1.226 176.762 175.510 0.043 0.000 1.031 270 N CA 1.354 54.445 53.050 0.069 0.000 0.720 270 N CB -0.744 37.788 38.487 0.076 0.000 0.930 270 N HN 1.109 nan 8.380 nan 0.000 0.543 271 G N -1.127 107.695 108.800 0.036 0.000 2.212 271 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.266 271 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.266 271 G C -0.036 174.868 174.900 0.006 0.000 0.978 271 G CA 0.716 45.831 45.100 0.025 0.000 0.632 271 G HN 0.710 nan 8.290 nan 0.000 0.537 272 Q N 0.995 120.797 119.800 0.004 0.000 2.294 272 Q HA 0.437 4.777 4.340 -0.000 0.000 0.257 272 Q C -0.451 175.535 176.000 -0.023 0.000 0.955 272 Q CA -0.654 55.143 55.803 -0.010 0.000 0.936 272 Q CB 0.616 29.351 28.738 -0.005 0.000 1.188 272 Q HN 0.223 nan 8.270 nan 0.000 0.420 273 D N 3.680 124.057 120.400 -0.039 0.000 2.450 273 D HA -0.085 4.555 4.640 -0.000 0.000 0.247 273 D C 0.667 176.956 176.300 -0.019 0.000 1.162 273 D CA 0.018 53.988 54.000 -0.051 0.000 0.879 273 D CB 0.929 41.688 40.800 -0.068 0.000 1.163 273 D HN 0.617 nan 8.370 nan 0.000 0.472 274 L N 4.266 125.490 121.223 0.002 0.000 2.275 274 L HA -0.025 4.315 4.340 -0.000 0.000 0.215 274 L C 1.549 178.454 176.870 0.059 0.000 1.119 274 L CA 1.196 56.061 54.840 0.041 0.000 0.790 274 L CB -0.717 41.391 42.059 0.082 0.000 0.919 274 L HN 0.772 nan 8.230 nan 0.000 0.443 275 K N -0.689 119.746 120.400 0.059 0.000 3.069 275 K HA -0.238 4.082 4.320 -0.000 0.000 0.267 275 K C -0.075 176.521 176.600 -0.006 0.000 1.082 275 K CA 0.551 56.849 56.287 0.019 0.000 0.782 275 K CB -0.990 31.503 32.500 -0.011 0.000 1.230 275 K HN 0.360 nan 8.250 nan 0.000 0.488 276 M N 0.310 119.909 119.600 -0.001 0.000 2.471 276 M HA 0.150 4.630 4.480 -0.000 0.000 0.309 276 M C 0.378 176.505 176.300 -0.288 0.000 1.186 276 M CA -0.671 54.534 55.300 -0.158 0.000 1.008 276 M CB 0.649 33.118 32.600 -0.218 0.000 1.551 276 M HN 0.043 nan 8.290 nan 0.000 0.477 277 D N 1.087 121.325 120.400 -0.270 0.000 2.450 277 D HA -0.016 4.624 4.640 -0.000 0.000 0.247 277 D C 1.044 177.089 176.300 -0.426 0.000 1.162 277 D CA -0.146 53.707 54.000 -0.245 0.000 0.879 277 D CB 1.012 41.707 40.800 -0.174 0.000 1.163 277 D HN 0.856 nan 8.370 nan 0.000 0.472 278 c N 3.675 122.081 118.600 -0.323 0.000 2.409 278 c HA -0.024 4.546 4.570 -0.000 0.000 0.288 278 c C 2.232 176.196 174.090 -0.211 0.000 1.395 278 c CA 0.039 56.168 56.329 -0.332 0.000 1.792 278 c CB -0.792 41.719 42.510 0.002 0.000 1.847 278 c HN 0.690 nan 8.230 nan 0.000 0.534 279 K N 0.853 121.170 120.400 -0.139 0.000 2.211 279 K HA -0.108 4.211 4.320 -0.000 0.000 0.203 279 K C 2.154 178.728 176.600 -0.044 0.000 1.050 279 K CA 1.297 57.573 56.287 -0.018 0.000 0.945 279 K CB -0.118 32.397 32.500 0.024 0.000 0.732 279 K HN 0.528 nan 8.250 nan 0.000 0.451 280 E N -0.176 119.901 120.200 -0.205 0.000 2.153 280 E HA -0.196 4.153 4.350 -0.000 0.000 0.194 280 E C 1.717 178.317 176.600 -0.000 0.000 0.988 280 E CA 1.236 57.546 56.400 -0.150 0.000 0.811 280 E CB -0.212 29.340 29.700 -0.246 0.000 0.746 280 E HN 0.570 nan 8.360 nan 0.000 0.466 281 Y N 0.708 121.029 120.300 0.035 0.000 2.421 281 Y HA -0.033 4.517 4.550 -0.000 0.000 0.292 281 Y C 1.351 177.272 175.900 0.035 0.000 1.136 281 Y CA 0.264 58.378 58.100 0.024 0.000 1.255 281 Y CB 0.178 38.637 38.460 -0.002 0.000 0.991 281 Y HN 0.007 nan 8.280 nan 0.000 0.552 282 N N -0.926 117.891 118.700 0.195 0.000 2.416 282 N HA -0.007 4.733 4.740 -0.000 0.000 0.267 282 N C -1.209 174.386 175.510 0.143 0.000 1.294 282 N CA -0.085 53.059 53.050 0.157 0.000 0.891 282 N CB 0.315 38.908 38.487 0.175 0.000 1.238 282 N HN 0.186 nan 8.380 nan 0.000 0.508 283 Y N 2.957 123.206 120.300 -0.085 0.000 2.404 283 Y HA 0.180 4.730 4.550 -0.000 0.000 0.344 283 Y C 0.643 176.406 175.900 -0.227 0.000 0.970 283 Y CA -1.211 56.699 58.100 -0.317 0.000 1.180 283 Y CB 0.606 38.847 38.460 -0.364 0.000 1.138 283 Y HN 0.004 nan 8.280 nan 0.000 0.510 284 D N 3.792 123.827 120.400 -0.608 0.000 2.349 284 D HA 0.098 4.738 4.640 -0.000 0.000 0.214 284 D C -0.494 175.858 176.300 0.087 0.000 1.063 284 D CA 0.125 53.917 54.000 -0.348 0.000 0.847 284 D CB 0.120 40.756 40.800 -0.272 0.000 0.933 284 D HN 0.627 nan 8.370 nan 0.000 0.513 285 K N -2.233 118.177 120.400 0.017 0.000 2.658 285 K HA 0.570 4.890 4.320 -0.000 0.000 0.293 285 K C -1.607 174.998 176.600 0.008 0.000 1.026 285 K CA -0.862 55.481 56.287 0.095 0.000 0.871 285 K CB 1.079 33.633 32.500 0.089 0.000 1.524 285 K HN -0.190 nan 8.250 nan 0.000 0.400 286 S N 0.963 116.687 115.700 0.039 0.000 2.561 286 S HA 0.658 5.128 4.470 -0.000 0.000 0.303 286 S C -0.625 173.981 174.600 0.011 0.000 1.110 286 S CA -0.834 57.374 58.200 0.013 0.000 1.034 286 S CB 0.548 63.776 63.200 0.047 0.000 1.010 286 S HN 0.583 nan 8.310 nan 0.000 0.482 287 I N -0.616 119.939 120.570 -0.026 0.000 3.042 287 I HA 0.803 4.973 4.170 -0.000 0.000 0.310 287 I C -1.322 174.850 176.117 0.092 0.000 1.117 287 I CA -1.275 60.041 61.300 0.026 0.000 1.003 287 I CB 1.869 39.805 38.000 -0.107 0.000 1.228 287 I HN 0.254 nan 8.210 nan 0.000 0.443 288 V N 2.487 122.521 119.914 0.200 0.000 2.347 288 V HA 0.406 4.525 4.120 -0.000 0.000 0.280 288 V C -1.024 175.221 176.094 0.252 0.000 1.021 288 V CA 0.068 62.502 62.300 0.224 0.000 0.847 288 V CB 0.928 32.895 31.823 0.241 0.000 0.990 288 V HN 0.743 nan 8.190 nan 0.000 0.444 289 D N 2.901 123.400 120.400 0.163 0.000 2.421 289 D HA 0.228 4.868 4.640 -0.000 0.000 0.254 289 D C 1.076 177.427 176.300 0.087 0.000 1.238 289 D CA -0.111 53.962 54.000 0.122 0.000 0.919 289 D CB 1.904 42.743 40.800 0.065 0.000 1.152 289 D HN 0.464 nan 8.370 nan 0.000 0.552 290 S N 1.331 117.073 115.700 0.070 0.000 2.507 290 S HA -0.006 4.464 4.470 -0.000 0.000 0.235 290 S C 1.831 176.447 174.600 0.027 0.000 0.988 290 S CA 0.633 58.863 58.200 0.049 0.000 0.944 290 S CB 0.057 63.260 63.200 0.004 0.000 0.762 290 S HN 0.409 nan 8.310 nan 0.000 0.526 291 G N 0.383 109.177 108.800 -0.011 0.000 2.880 291 G HA2 0.224 4.184 3.960 -0.000 0.000 0.209 291 G HA3 0.224 4.184 3.960 -0.000 0.000 0.209 291 G C 0.259 175.142 174.900 -0.028 0.000 1.157 291 G CA 0.106 45.173 45.100 -0.054 0.000 0.779 291 G HN 0.480 nan 8.290 nan 0.000 0.539 292 T N 0.149 114.705 114.554 0.003 0.000 2.824 292 T HA 0.388 4.738 4.350 -0.000 0.000 0.280 292 T C 1.326 176.044 174.700 0.032 0.000 0.995 292 T CA -0.334 61.768 62.100 0.005 0.000 1.009 292 T CB 1.939 70.805 68.868 -0.004 0.000 0.955 292 T HN -0.037 nan 8.240 nan 0.000 0.452 293 T N 3.122 117.694 114.554 0.029 0.000 2.732 293 T HA 0.007 4.357 4.350 -0.000 0.000 0.261 293 T C 1.090 175.812 174.700 0.038 0.000 1.040 293 T CA 0.836 62.963 62.100 0.045 0.000 1.145 293 T CB -0.066 68.823 68.868 0.036 0.000 0.866 293 T HN 0.414 nan 8.240 nan 0.000 0.427 294 N N 1.146 119.851 118.700 0.009 0.000 2.413 294 N HA 0.368 5.108 4.740 -0.000 0.000 0.266 294 N C -0.705 174.800 175.510 -0.008 0.000 1.238 294 N CA -0.720 52.323 53.050 -0.012 0.000 0.972 294 N CB 0.258 38.715 38.487 -0.051 0.000 1.210 294 N HN 0.103 nan 8.380 nan 0.000 0.547 295 L N 0.917 122.126 121.223 -0.024 0.000 2.278 295 L HA 0.312 4.652 4.340 -0.000 0.000 0.287 295 L C -0.245 176.606 176.870 -0.032 0.000 1.072 295 L CA 0.048 54.878 54.840 -0.016 0.000 0.819 295 L CB -0.047 41.998 42.059 -0.022 0.000 1.176 295 L HN 0.337 nan 8.230 nan 0.000 0.435 296 R N 5.976 126.460 120.500 -0.027 0.000 2.460 296 R HA 0.716 5.056 4.340 -0.000 0.000 0.303 296 R C -1.252 175.043 176.300 -0.008 0.000 0.968 296 R CA -0.768 55.309 56.100 -0.039 0.000 0.889 296 R CB 1.479 31.739 30.300 -0.066 0.000 1.123 296 R HN 0.622 nan 8.270 nan 0.000 0.455 297 L N 3.389 124.632 121.223 0.034 0.000 2.370 297 L HA 0.506 4.846 4.340 -0.000 0.000 0.266 297 L C -2.363 174.557 176.870 0.083 0.000 1.002 297 L CA -2.749 52.143 54.840 0.087 0.000 0.818 297 L CB 2.338 44.506 42.059 0.182 0.000 1.325 297 L HN 0.270 nan 8.230 nan 0.000 0.418 298 P HA -0.040 nan 4.420 nan 0.000 0.266 298 P C 0.295 177.674 177.300 0.131 0.000 1.193 298 P CA 0.029 63.169 63.100 0.067 0.000 0.770 298 P CB 0.667 32.431 31.700 0.107 0.000 0.836 299 K N 3.801 124.262 120.400 0.101 0.000 2.049 299 K HA -0.303 4.017 4.320 -0.000 0.000 0.219 299 K C 1.775 178.488 176.600 0.187 0.000 1.056 299 K CA 2.179 58.551 56.287 0.141 0.000 0.946 299 K CB -0.218 32.340 32.500 0.096 0.000 0.723 299 K HN 0.241 nan 8.250 nan 0.000 0.453 300 K N -0.019 120.464 120.400 0.139 0.000 2.097 300 K HA -0.109 4.210 4.320 -0.000 0.000 0.206 300 K C 1.893 178.559 176.600 0.111 0.000 1.049 300 K CA 1.442 57.790 56.287 0.101 0.000 0.933 300 K CB 0.117 32.649 32.500 0.054 0.000 0.717 300 K HN 0.078 nan 8.250 nan 0.000 0.442 301 V N 0.834 120.838 119.914 0.150 0.000 2.453 301 V HA -0.199 3.921 4.120 -0.000 0.000 0.247 301 V C 1.944 178.130 176.094 0.152 0.000 1.048 301 V CA 1.555 63.958 62.300 0.171 0.000 1.049 301 V CB -0.576 31.390 31.823 0.239 0.000 0.672 301 V HN 0.308 nan 8.190 nan 0.000 0.457 302 F N 1.604 121.588 119.950 0.057 0.000 2.102 302 F HA -0.183 4.344 4.527 -0.000 0.000 0.298 302 F C 2.360 178.191 175.800 0.052 0.000 1.105 302 F CA 2.093 60.125 58.000 0.053 0.000 1.239 302 F CB -0.239 38.792 39.000 0.052 0.000 0.991 302 F HN 0.219 nan 8.300 nan 0.000 0.474 303 E N 0.306 120.528 120.200 0.036 0.000 2.077 303 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 303 E C 2.382 178.897 176.600 -0.142 0.000 0.989 303 E CA 1.124 57.478 56.400 -0.077 0.000 0.800 303 E CB -0.489 29.242 29.700 0.053 0.000 0.746 303 E HN 0.512 nan 8.360 nan 0.000 0.452 304 A N 1.484 124.263 122.820 -0.068 0.000 1.898 304 A HA -0.047 4.273 4.320 -0.000 0.000 0.216 304 A C 2.392 179.914 177.584 -0.103 0.000 1.181 304 A CA 1.542 53.541 52.037 -0.063 0.000 0.620 304 A CB -0.570 18.429 19.000 -0.003 0.000 0.819 304 A HN 0.283 nan 8.150 nan 0.000 0.442 305 A N -0.573 122.177 122.820 -0.116 0.000 1.898 305 A HA 0.017 4.337 4.320 -0.000 0.000 0.216 305 A C 2.213 179.680 177.584 -0.195 0.000 1.181 305 A CA 1.733 53.695 52.037 -0.125 0.000 0.620 305 A CB -0.884 18.060 19.000 -0.094 0.000 0.819 305 A HN 0.366 nan 8.150 nan 0.000 0.442 306 V N 0.196 119.895 119.914 -0.357 0.000 2.358 306 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 306 V C 2.434 178.271 176.094 -0.428 0.000 1.047 306 V CA 2.305 64.344 62.300 -0.435 0.000 1.035 306 V CB -0.661 30.780 31.823 -0.636 0.000 0.658 306 V HN 0.543 nan 8.190 nan 0.000 0.452 307 K N -0.115 120.096 120.400 -0.315 0.000 2.063 307 K HA -0.186 4.133 4.320 -0.000 0.000 0.208 307 K C 2.507 178.985 176.600 -0.203 0.000 1.048 307 K CA 1.752 57.887 56.287 -0.253 0.000 0.928 307 K CB -0.387 32.015 32.500 -0.164 0.000 0.713 307 K HN 0.399 nan 8.250 nan 0.000 0.442 308 S N 0.900 116.510 115.700 -0.150 0.000 2.368 308 S HA -0.058 4.411 4.470 -0.000 0.000 0.224 308 S C 1.921 176.480 174.600 -0.069 0.000 1.029 308 S CA 0.794 58.940 58.200 -0.090 0.000 0.988 308 S CB -0.140 63.026 63.200 -0.057 0.000 0.838 308 S HN 0.186 nan 8.310 nan 0.000 0.462 309 I N 0.964 121.486 120.570 -0.079 0.000 2.315 309 I HA -0.140 4.029 4.170 -0.000 0.000 0.248 309 I C 2.550 178.663 176.117 -0.008 0.000 1.117 309 I CA 1.075 62.399 61.300 0.040 0.000 1.404 309 I CB -0.224 37.867 38.000 0.153 0.000 1.071 309 I HN 0.245 nan 8.210 nan 0.000 0.419 310 K N 0.897 121.114 120.400 -0.304 0.000 2.057 310 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 310 K C 2.297 178.838 176.600 -0.099 0.000 1.049 310 K CA 1.528 57.617 56.287 -0.329 0.000 0.931 310 K CB -0.248 31.907 32.500 -0.575 0.000 0.714 310 K HN 0.299 nan 8.250 nan 0.000 0.440 311 A N 1.381 124.139 122.820 -0.104 0.000 1.902 311 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 311 A C 2.339 179.912 177.584 -0.020 0.000 1.181 311 A CA 1.909 53.912 52.037 -0.056 0.000 0.623 311 A CB -0.687 18.278 19.000 -0.058 0.000 0.818 311 A HN 0.350 nan 8.150 nan 0.000 0.443 312 A N 0.053 122.875 122.820 0.004 0.000 1.969 312 A HA -0.021 4.299 4.320 -0.000 0.000 0.218 312 A C 2.211 179.803 177.584 0.013 0.000 1.169 312 A CA 2.015 54.069 52.037 0.028 0.000 0.635 312 A CB -0.664 18.379 19.000 0.073 0.000 0.810 312 A HN 1.043 nan 8.150 nan 0.000 0.445 313 S N -0.132 115.579 115.700 0.017 0.000 2.597 313 S HA 0.070 4.540 4.470 -0.000 0.000 0.224 313 S C 1.428 176.024 174.600 -0.006 0.000 0.955 313 S CA 0.658 58.819 58.200 -0.064 0.000 0.933 313 S CB -0.454 62.651 63.200 -0.158 0.000 0.788 313 S HN 0.789 nan 8.310 nan 0.000 0.488 314 S N 2.077 117.776 115.700 -0.001 0.000 2.465 314 S HA -0.181 4.289 4.470 -0.000 0.000 0.241 314 S C 1.871 176.442 174.600 -0.048 0.000 1.000 314 S CA 1.434 59.626 58.200 -0.014 0.000 0.964 314 S CB -1.583 61.603 63.200 -0.024 0.000 0.763 314 S HN 0.788 nan 8.310 nan 0.000 0.512 315 T N -1.277 113.243 114.554 -0.057 0.000 3.051 315 T HA 0.108 4.458 4.350 -0.000 0.000 0.269 315 T C 0.405 175.045 174.700 -0.099 0.000 1.127 315 T CA 0.545 62.605 62.100 -0.065 0.000 1.107 315 T CB -0.354 68.482 68.868 -0.054 0.000 0.898 315 T HN 0.594 nan 8.240 nan 0.000 0.517 316 E N 0.471 120.580 120.200 -0.151 0.000 2.256 316 E HA 0.426 4.776 4.350 -0.000 0.000 0.268 316 E C -1.003 175.261 176.600 -0.561 0.000 0.877 316 E CA -1.008 55.200 56.400 -0.320 0.000 0.757 316 E CB 1.403 30.940 29.700 -0.272 0.000 1.183 316 E HN -0.016 nan 8.360 nan 0.000 0.418 317 K N 2.452 122.513 120.400 -0.564 0.000 2.159 317 K HA 0.499 4.818 4.320 -0.000 0.000 0.266 317 K C -0.828 175.363 176.600 -0.682 0.000 0.975 317 K CA -0.375 55.654 56.287 -0.430 0.000 0.865 317 K CB 0.722 33.123 32.500 -0.165 0.000 1.087 317 K HN 0.348 nan 8.250 nan 0.000 0.446 318 F N 2.708 122.741 119.950 0.139 0.000 2.546 318 F HA 0.390 4.916 4.527 -0.000 0.000 0.320 318 F C -1.557 174.333 175.800 0.150 0.000 1.076 318 F CA -2.093 55.903 58.000 -0.006 0.000 0.928 318 F CB 1.270 40.076 39.000 -0.324 0.000 1.189 318 F HN 0.358 nan 8.300 nan 0.000 0.465 319 P HA 0.046 nan 4.420 nan 0.000 0.269 319 P C -0.089 177.416 177.300 0.342 0.000 1.215 319 P CA -0.092 63.146 63.100 0.229 0.000 0.780 319 P CB 1.050 32.834 31.700 0.140 0.000 0.898 320 D N 1.976 122.561 120.400 0.308 0.000 2.158 320 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 320 D C 2.138 178.620 176.300 0.304 0.000 0.995 320 D CA 1.945 56.153 54.000 0.347 0.000 0.846 320 D CB -0.794 40.142 40.800 0.227 0.000 0.941 320 D HN 0.646 nan 8.370 nan 0.000 0.456 321 G N 0.082 109.014 108.800 0.221 0.000 2.448 321 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.219 321 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.219 321 G C 1.425 176.430 174.900 0.176 0.000 1.127 321 G CA 0.335 45.541 45.100 0.177 0.000 0.766 321 G HN 0.265 nan 8.290 nan 0.000 0.552 322 F N 0.387 120.338 119.950 0.001 0.000 2.113 322 F HA 0.012 4.538 4.527 -0.001 0.000 0.297 322 F C 2.213 177.925 175.800 -0.147 0.000 1.103 322 F CA 1.064 58.967 58.000 -0.162 0.000 1.248 322 F CB -0.387 38.366 39.000 -0.412 0.000 0.999 322 F HN 0.219 nan 8.300 nan 0.000 0.475 323 W N 0.532 121.788 121.300 -0.074 0.000 2.525 323 W HA -0.009 4.651 4.660 -0.000 0.000 0.259 323 W C 1.717 178.321 176.519 0.141 0.000 1.253 323 W CA 0.380 57.599 57.345 -0.210 0.000 1.262 323 W CB -0.402 29.019 29.460 -0.064 0.000 1.122 323 W HN -0.001 nan 8.180 nan 0.000 0.607 324 L N 0.380 121.791 121.223 0.313 0.000 2.591 324 L HA 0.266 4.605 4.340 -0.000 0.000 0.228 324 L C 1.896 178.876 176.870 0.184 0.000 1.133 324 L CA 0.591 55.595 54.840 0.273 0.000 0.880 324 L CB -0.896 41.282 42.059 0.198 0.000 1.033 324 L HN 0.239 nan 8.230 nan 0.000 0.450 325 G N 0.569 109.461 108.800 0.154 0.000 2.166 325 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.260 325 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.260 325 G C 0.714 175.652 174.900 0.063 0.000 0.986 325 G CA 0.804 45.958 45.100 0.089 0.000 0.683 325 G HN 0.532 nan 8.290 nan 0.000 0.527 326 E N -0.943 119.301 120.200 0.075 0.000 2.340 326 E HA 0.149 4.499 4.350 -0.000 0.000 0.198 326 E C 1.168 177.814 176.600 0.077 0.000 0.961 326 E CA 0.154 56.597 56.400 0.071 0.000 0.905 326 E CB 0.374 30.118 29.700 0.074 0.000 0.884 326 E HN 0.570 nan 8.360 nan 0.000 0.491 327 Q N 1.530 121.390 119.800 0.100 0.000 2.282 327 Q HA 0.313 4.652 4.340 -0.000 0.000 0.260 327 Q C -1.015 175.079 176.000 0.157 0.000 0.964 327 Q CA -0.970 54.900 55.803 0.111 0.000 0.880 327 Q CB 1.101 29.912 28.738 0.121 0.000 1.286 327 Q HN 0.026 nan 8.270 nan 0.000 0.445 328 L N 1.103 122.388 121.223 0.105 0.000 2.439 328 L HA 0.671 5.011 4.340 -0.000 0.000 0.261 328 L C -0.757 176.129 176.870 0.027 0.000 1.153 328 L CA -0.403 54.501 54.840 0.108 0.000 0.808 328 L CB 0.645 42.730 42.059 0.044 0.000 1.126 328 L HN 0.284 nan 8.230 nan 0.000 0.460 329 V N 0.281 120.162 119.914 -0.054 0.000 2.680 329 V HA 0.604 4.724 4.120 -0.000 0.000 0.309 329 V C -0.454 175.406 176.094 -0.391 0.000 1.052 329 V CA -0.288 61.787 62.300 -0.375 0.000 0.908 329 V CB 1.765 33.095 31.823 -0.821 0.000 1.001 329 V HN 1.084 nan 8.190 nan 0.000 0.431 330 c N 3.629 121.917 118.600 -0.521 0.000 2.707 330 c HA 0.724 5.294 4.570 -0.000 0.000 0.313 330 c C -0.927 172.876 174.090 -0.477 0.000 1.209 330 c CA -0.933 55.198 56.329 -0.331 0.000 1.635 330 c CB 1.807 44.219 42.510 -0.164 0.000 2.206 330 c HN 0.869 nan 8.230 nan 0.000 0.485 331 W N 1.053 122.367 121.300 0.023 0.000 2.950 331 W HA 0.414 5.074 4.660 -0.000 0.000 0.340 331 W C -0.201 176.322 176.519 0.007 0.000 1.139 331 W CA -0.426 56.927 57.345 0.014 0.000 1.188 331 W CB 1.235 30.699 29.460 0.006 0.000 1.426 331 W HN 0.726 nan 8.180 nan 0.000 0.531 332 Q N 1.670 121.612 119.800 0.236 0.000 2.386 332 Q HA 0.279 4.619 4.340 -0.000 0.000 0.282 332 Q C 0.390 176.470 176.000 0.134 0.000 1.050 332 Q CA 0.168 56.051 55.803 0.134 0.000 0.918 332 Q CB 0.923 29.722 28.738 0.101 0.000 1.266 332 Q HN 0.472 nan 8.270 nan 0.000 0.423 333 A N 3.020 125.893 122.820 0.089 0.000 2.592 333 A HA 0.242 4.562 4.320 -0.000 0.000 0.250 333 A C 1.260 178.890 177.584 0.077 0.000 1.017 333 A CA 0.913 52.996 52.037 0.076 0.000 0.794 333 A CB -1.070 17.954 19.000 0.041 0.000 0.917 333 A HN 1.462 nan 8.150 nan 0.000 0.515 334 G N 1.793 110.650 108.800 0.096 0.000 2.184 334 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.264 334 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.264 334 G C 0.913 175.853 174.900 0.066 0.000 0.975 334 G CA 1.358 46.513 45.100 0.093 0.000 0.642 334 G HN 2.231 nan 8.290 nan 0.000 0.536 335 T N -1.384 113.195 114.554 0.042 0.000 3.145 335 T HA 0.403 4.752 4.350 -0.000 0.000 0.255 335 T C 0.922 175.457 174.700 -0.275 0.000 1.039 335 T CA 0.925 63.003 62.100 -0.037 0.000 0.928 335 T CB 0.147 69.035 68.868 0.033 0.000 1.029 335 T HN 0.391 nan 8.240 nan 0.000 0.554 336 T N 5.927 120.241 114.554 -0.400 0.000 2.866 336 T HA 0.137 4.486 4.350 -0.000 0.000 0.293 336 T C -2.102 171.912 174.700 -1.143 0.000 1.005 336 T CA -0.488 60.946 62.100 -1.109 0.000 1.162 336 T CB 0.635 68.725 68.868 -1.297 0.000 0.968 336 T HN 0.273 nan 8.240 nan 0.000 0.530 337 P HA 0.128 nan 4.420 nan 0.000 0.220 337 P C 0.278 177.403 177.300 -0.291 0.000 1.806 337 P CA -0.415 62.354 63.100 -0.551 0.000 0.976 337 P CB -0.301 31.153 31.700 -0.411 0.000 1.952 338 W N 2.267 123.498 121.300 -0.114 0.000 2.305 338 W HA -0.303 4.357 4.660 -0.000 0.000 0.308 338 W C 2.150 178.731 176.519 0.104 0.000 1.226 338 W CA 1.656 58.996 57.345 -0.009 0.000 1.253 338 W CB -1.570 27.869 29.460 -0.034 0.000 1.146 338 W HN 0.297 nan 8.180 nan 0.000 0.507 339 N N 1.647 120.508 118.700 0.269 0.000 2.364 339 N HA -0.204 4.535 4.740 -0.000 0.000 0.183 339 N C 1.433 177.009 175.510 0.109 0.000 1.022 339 N CA 1.998 55.146 53.050 0.163 0.000 0.883 339 N CB -1.036 37.485 38.487 0.057 0.000 0.965 339 N HN 0.447 nan 8.380 nan 0.000 0.438 340 I N -4.170 116.439 120.570 0.064 0.000 3.251 340 I HA 0.233 4.403 4.170 -0.000 0.000 0.277 340 I C -0.455 175.623 176.117 -0.065 0.000 1.268 340 I CA -0.149 61.125 61.300 -0.043 0.000 1.449 340 I CB -0.228 37.683 38.000 -0.147 0.000 1.083 340 I HN -0.155 nan 8.210 nan 0.000 0.464 341 F N 3.786 123.837 119.950 0.169 0.000 2.385 341 F HA 0.545 5.071 4.527 -0.000 0.000 0.336 341 F C -1.982 173.981 175.800 0.270 0.000 1.100 341 F CA -2.574 55.588 58.000 0.269 0.000 1.116 341 F CB 0.654 39.823 39.000 0.283 0.000 1.166 341 F HN -0.119 nan 8.300 nan 0.000 0.511 342 P HA 0.239 nan 4.420 nan 0.000 0.278 342 P C -0.865 176.681 177.300 0.410 0.000 1.258 342 P CA -0.317 62.994 63.100 0.351 0.000 0.811 342 P CB 1.642 33.495 31.700 0.255 0.000 1.063 343 V N -0.611 119.465 119.914 0.270 0.000 2.904 343 V HA 0.515 4.635 4.120 -0.000 0.000 0.305 343 V C 0.125 176.339 176.094 0.201 0.000 1.067 343 V CA -0.593 61.858 62.300 0.252 0.000 1.044 343 V CB 0.413 32.328 31.823 0.152 0.000 1.050 343 V HN 0.307 nan 8.190 nan 0.000 0.475 344 I N 2.312 122.990 120.570 0.179 0.000 2.465 344 I HA 0.496 4.666 4.170 -0.000 0.000 0.291 344 I C -0.158 175.969 176.117 0.017 0.000 1.014 344 I CA -0.174 61.169 61.300 0.071 0.000 1.093 344 I CB 2.109 40.126 38.000 0.028 0.000 1.267 344 I HN 0.706 nan 8.210 nan 0.000 0.431 345 S N 6.891 122.567 115.700 -0.039 0.000 2.473 345 S HA 0.662 5.132 4.470 -0.000 0.000 0.307 345 S C -0.533 173.971 174.600 -0.160 0.000 1.094 345 S CA -0.629 57.494 58.200 -0.128 0.000 1.070 345 S CB 1.461 64.569 63.200 -0.153 0.000 1.019 345 S HN 0.347 nan 8.310 nan 0.000 0.480 346 L N 3.518 124.577 121.223 -0.274 0.000 2.325 346 L HA 0.503 4.843 4.340 -0.000 0.000 0.281 346 L C -1.355 175.269 176.870 -0.411 0.000 1.004 346 L CA -0.795 53.871 54.840 -0.290 0.000 0.823 346 L CB 0.778 42.645 42.059 -0.320 0.000 1.236 346 L HN 0.605 nan 8.230 nan 0.000 0.415 347 Y N 3.806 123.840 120.300 -0.444 0.000 2.313 347 Y HA 0.512 5.062 4.550 -0.000 0.000 0.332 347 Y C 0.104 175.704 175.900 -0.500 0.000 1.071 347 Y CA -0.294 57.511 58.100 -0.492 0.000 1.169 347 Y CB 1.194 39.410 38.460 -0.406 0.000 1.192 347 Y HN 0.368 nan 8.280 nan 0.000 0.487 348 L N 4.135 124.987 121.223 -0.619 0.000 2.342 348 L HA 0.482 4.822 4.340 -0.000 0.000 0.271 348 L C 0.030 176.683 176.870 -0.361 0.000 1.008 348 L CA -1.105 53.398 54.840 -0.562 0.000 0.818 348 L CB 1.779 43.314 42.059 -0.874 0.000 1.296 348 L HN 0.618 nan 8.230 nan 0.000 0.427 349 M N 1.492 121.029 119.600 -0.106 0.000 2.251 349 M HA 0.186 4.666 4.480 -0.000 0.000 0.343 349 M C 0.462 176.864 176.300 0.170 0.000 1.245 349 M CA 0.394 55.718 55.300 0.040 0.000 1.061 349 M CB 0.630 33.274 32.600 0.074 0.000 1.723 349 M HN 0.711 nan 8.290 nan 0.000 0.449 350 G N 3.234 112.185 108.800 0.252 0.000 2.537 350 G HA2 0.232 4.192 3.960 -0.000 0.000 0.297 350 G HA3 0.232 4.192 3.960 -0.000 0.000 0.297 350 G C 0.035 175.106 174.900 0.286 0.000 1.310 350 G CA -0.439 44.907 45.100 0.410 0.000 1.027 350 G HN 0.897 nan 8.290 nan 0.000 0.505 351 E N -1.486 118.875 120.200 0.269 0.000 2.299 351 E HA 0.030 4.380 4.350 -0.000 0.000 0.193 351 E C 0.439 177.113 176.600 0.123 0.000 0.998 351 E CA 0.137 56.636 56.400 0.164 0.000 0.851 351 E CB 0.430 30.198 29.700 0.115 0.000 0.795 351 E HN 0.077 nan 8.360 nan 0.000 0.492 352 V N 2.074 122.076 119.914 0.146 0.000 2.567 352 V HA 0.059 4.179 4.120 -0.000 0.000 0.289 352 V C 0.432 176.591 176.094 0.109 0.000 1.049 352 V CA -0.401 61.965 62.300 0.111 0.000 0.969 352 V CB 1.627 33.520 31.823 0.116 0.000 0.995 352 V HN 0.066 nan 8.190 nan 0.000 0.471 353 T N 5.323 119.925 114.554 0.080 0.000 2.905 353 T HA -0.013 4.337 4.350 -0.000 0.000 0.299 353 T C 0.927 175.674 174.700 0.078 0.000 1.024 353 T CA 0.425 62.567 62.100 0.071 0.000 1.151 353 T CB -0.306 68.593 68.868 0.052 0.000 0.987 353 T HN 0.848 nan 8.240 nan 0.000 0.535 354 N N 1.046 119.792 118.700 0.076 0.000 2.714 354 N HA -0.177 4.563 4.740 -0.000 0.000 0.250 354 N C -0.147 175.424 175.510 0.102 0.000 1.117 354 N CA 0.977 54.073 53.050 0.077 0.000 0.719 354 N CB -0.801 37.722 38.487 0.060 0.000 1.081 354 N HN 0.861 nan 8.380 nan 0.000 0.557 355 Q N 0.304 120.183 119.800 0.131 0.000 2.365 355 Q HA 0.617 4.957 4.340 -0.000 0.000 0.269 355 Q C -0.635 175.494 176.000 0.215 0.000 1.061 355 Q CA -0.564 55.344 55.803 0.175 0.000 0.816 355 Q CB 1.616 30.471 28.738 0.196 0.000 1.325 355 Q HN 0.277 nan 8.270 nan 0.000 0.446 356 S N 2.295 118.144 115.700 0.248 0.000 2.704 356 S HA 0.877 5.347 4.470 -0.000 0.000 0.296 356 S C -0.892 173.895 174.600 0.311 0.000 1.138 356 S CA -0.731 57.612 58.200 0.237 0.000 0.875 356 S CB 1.124 64.424 63.200 0.167 0.000 1.151 356 S HN 0.643 nan 8.310 nan 0.000 0.500 357 F N -1.283 118.686 119.950 0.032 0.000 2.664 357 F HA 0.884 5.411 4.527 -0.000 0.000 0.317 357 F C -0.666 174.940 175.800 -0.323 0.000 1.108 357 F CA -1.317 56.550 58.000 -0.222 0.000 0.957 357 F CB 1.379 39.958 39.000 -0.702 0.000 1.365 357 F HN 0.950 nan 8.300 nan 0.000 0.475 358 R N 1.893 122.146 120.500 -0.411 0.000 2.807 358 R HA 0.835 5.175 4.340 -0.000 0.000 0.276 358 R C -1.519 174.491 176.300 -0.483 0.000 0.979 358 R CA -0.938 54.675 56.100 -0.811 0.000 0.928 358 R CB 2.499 31.938 30.300 -1.435 0.000 1.191 358 R HN 0.996 nan 8.270 nan 0.000 0.471 359 I N -0.780 119.450 120.570 -0.566 0.000 2.474 359 I HA 0.538 4.708 4.170 -0.000 0.000 0.294 359 I C -1.072 174.897 176.117 -0.246 0.000 1.005 359 I CA -0.730 60.291 61.300 -0.465 0.000 1.113 359 I CB 2.526 39.933 38.000 -0.989 0.000 1.289 359 I HN 0.515 nan 8.210 nan 0.000 0.436 360 T N 6.834 121.394 114.554 0.009 0.000 2.812 360 T HA 0.666 5.016 4.350 -0.000 0.000 0.282 360 T C -0.343 174.471 174.700 0.190 0.000 0.990 360 T CA -0.249 61.885 62.100 0.055 0.000 0.960 360 T CB 1.550 70.422 68.868 0.007 0.000 0.948 360 T HN 0.409 nan 8.240 nan 0.000 0.438 361 I N 2.795 123.468 120.570 0.172 0.000 2.648 361 I HA 0.524 4.694 4.170 -0.000 0.000 0.304 361 I C -0.260 175.957 176.117 0.165 0.000 1.009 361 I CA -0.756 60.645 61.300 0.168 0.000 1.114 361 I CB 1.413 39.552 38.000 0.232 0.000 1.293 361 I HN 0.403 nan 8.210 nan 0.000 0.449 362 L N 5.180 126.450 121.223 0.077 0.000 2.331 362 L HA 0.513 4.853 4.340 -0.000 0.000 0.268 362 L C -1.512 175.234 176.870 -0.207 0.000 1.015 362 L CA -1.575 53.276 54.840 0.019 0.000 0.807 362 L CB 1.026 43.052 42.059 -0.055 0.000 1.293 362 L HN 0.374 nan 8.230 nan 0.000 0.451 363 P HA -0.145 nan 4.420 nan 0.000 0.222 363 P C 0.890 177.877 177.300 -0.522 0.000 1.147 363 P CA 1.074 63.584 63.100 -0.985 0.000 0.790 363 P CB 0.306 31.793 31.700 -0.355 0.000 0.780 364 Q N -0.482 119.026 119.800 -0.487 0.000 2.364 364 Q HA -0.164 4.176 4.340 -0.000 0.000 0.209 364 Q C 2.155 178.010 176.000 -0.241 0.000 0.977 364 Q CA 1.493 56.955 55.803 -0.568 0.000 0.885 364 Q CB -0.419 27.889 28.738 -0.717 0.000 0.941 364 Q HN 0.306 nan 8.270 nan 0.000 0.464 365 Q N -1.776 117.913 119.800 -0.186 0.000 2.200 365 Q HA -0.017 4.323 4.340 -0.000 0.000 0.197 365 Q C 1.222 177.232 176.000 0.018 0.000 0.953 365 Q CA 0.907 56.680 55.803 -0.050 0.000 0.851 365 Q CB -0.007 28.734 28.738 0.005 0.000 0.938 365 Q HN 0.670 nan 8.270 nan 0.000 0.488 366 Y N -1.198 119.116 120.300 0.022 0.000 2.490 366 Y HA 0.387 4.937 4.550 -0.000 0.000 0.281 366 Y C -0.229 175.672 175.900 0.002 0.000 1.174 366 Y CA -0.259 57.835 58.100 -0.010 0.000 1.295 366 Y CB -0.132 38.314 38.460 -0.024 0.000 1.062 366 Y HN -0.162 nan 8.280 nan 0.000 0.522 367 L N 2.969 124.169 121.223 -0.038 0.000 2.280 367 L HA 0.449 4.788 4.340 -0.000 0.000 0.287 367 L C -0.042 176.963 176.870 0.225 0.000 1.023 367 L CA -0.733 54.151 54.840 0.074 0.000 0.819 367 L CB 1.500 43.438 42.059 -0.202 0.000 1.212 367 L HN 0.095 nan 8.230 nan 0.000 0.420 368 R N 5.206 125.863 120.500 0.262 0.000 2.221 368 R HA 0.371 4.710 4.340 -0.000 0.000 0.327 368 R C -2.462 174.014 176.300 0.293 0.000 1.033 368 R CA -1.509 54.732 56.100 0.234 0.000 0.887 368 R CB 1.117 31.497 30.300 0.133 0.000 1.057 368 R HN 0.225 nan 8.270 nan 0.000 0.455 369 P HA -0.029 nan 4.420 nan 0.000 0.267 369 P C -1.129 176.167 177.300 -0.008 0.000 1.205 369 P CA -0.147 62.981 63.100 0.045 0.000 0.765 369 P CB 0.993 32.731 31.700 0.063 0.000 0.828 370 V N -0.132 119.734 119.914 -0.080 0.000 3.078 370 V HA 0.645 4.765 4.120 -0.000 0.000 0.311 370 V C -0.470 175.587 176.094 -0.061 0.000 1.138 370 V CA -1.345 60.932 62.300 -0.038 0.000 1.007 370 V CB 2.187 34.008 31.823 -0.003 0.000 1.045 370 V HN 0.203 nan 8.190 nan 0.000 0.432 371 E N 1.721 121.902 120.200 -0.032 0.000 2.331 371 E HA 0.328 4.677 4.350 -0.000 0.000 0.272 371 E C -0.530 176.051 176.600 -0.031 0.000 1.036 371 E CA 0.029 56.412 56.400 -0.029 0.000 0.864 371 E CB 1.170 30.861 29.700 -0.014 0.000 1.035 371 E HN 0.918 nan 8.360 nan 0.000 0.408 372 D N 2.299 122.679 120.400 -0.035 0.000 2.399 372 D HA -0.021 4.619 4.640 -0.000 0.000 0.241 372 D C 0.828 177.115 176.300 -0.021 0.000 1.133 372 D CA -0.117 53.864 54.000 -0.032 0.000 0.890 372 D CB 1.130 41.909 40.800 -0.034 0.000 1.201 372 D HN 0.248 nan 8.370 nan 0.000 0.432 373 V N 3.114 123.017 119.914 -0.018 0.000 2.568 373 V HA -0.200 3.919 4.120 -0.000 0.000 0.253 373 V C 2.047 178.133 176.094 -0.012 0.000 1.072 373 V CA 2.168 64.460 62.300 -0.013 0.000 1.084 373 V CB -0.895 30.922 31.823 -0.009 0.000 0.676 373 V HN 0.690 nan 8.190 nan 0.000 0.469 374 A N -1.645 121.166 122.820 -0.015 0.000 2.238 374 A HA 0.127 4.447 4.320 -0.000 0.000 0.210 374 A C 1.460 179.036 177.584 -0.012 0.000 1.179 374 A CA 1.043 53.072 52.037 -0.013 0.000 0.827 374 A CB -0.235 18.756 19.000 -0.014 0.000 0.856 374 A HN 0.517 nan 8.150 nan 0.000 0.488 375 T N 0.662 115.208 114.554 -0.014 0.000 4.543 375 T HA -0.219 4.130 4.350 -0.000 0.000 0.313 375 T C 0.763 175.456 174.700 -0.012 0.000 1.051 375 T CA 0.840 62.932 62.100 -0.012 0.000 2.160 375 T CB -2.633 66.229 68.868 -0.010 0.000 1.904 375 T HN 1.312 nan 8.240 nan 0.000 0.924 376 S N 0.543 116.235 115.700 -0.013 0.000 2.650 376 S HA 0.148 4.617 4.470 -0.000 0.000 0.251 376 S C 1.089 175.684 174.600 -0.009 0.000 1.325 376 S CA -0.228 57.966 58.200 -0.010 0.000 0.967 376 S CB 0.501 63.694 63.200 -0.011 0.000 1.000 376 S HN 0.536 nan 8.310 nan 0.000 0.584 377 Q N 0.083 119.881 119.800 -0.004 0.000 2.320 377 Q HA 0.172 4.512 4.340 -0.000 0.000 0.201 377 Q C -0.671 175.335 176.000 0.010 0.000 0.910 377 Q CA -0.175 55.628 55.803 -0.001 0.000 0.946 377 Q CB -0.033 28.705 28.738 0.000 0.000 1.062 377 Q HN 0.586 nan 8.270 nan 0.000 0.503 378 D N 1.453 121.859 120.400 0.010 0.000 2.368 378 D HA 0.055 4.695 4.640 -0.000 0.000 0.240 378 D C -0.455 175.857 176.300 0.021 0.000 1.169 378 D CA 0.346 54.364 54.000 0.029 0.000 0.906 378 D CB 0.658 41.465 40.800 0.012 0.000 1.187 378 D HN -0.089 nan 8.370 nan 0.000 0.435 379 D N 0.530 120.972 120.400 0.070 0.000 2.329 379 D HA 0.271 4.911 4.640 -0.000 0.000 0.232 379 D C -0.479 175.782 176.300 -0.066 0.000 1.088 379 D CA -0.191 53.818 54.000 0.015 0.000 0.835 379 D CB 0.595 41.501 40.800 0.177 0.000 1.078 379 D HN 0.173 nan 8.370 nan 0.000 0.495 380 c N 2.617 121.002 118.600 -0.357 0.000 2.667 380 c HA 0.724 5.294 4.570 -0.000 0.000 0.323 380 c C -0.728 172.965 174.090 -0.661 0.000 1.214 380 c CA -0.788 55.351 56.329 -0.317 0.000 1.721 380 c CB 0.406 42.828 42.510 -0.146 0.000 2.275 380 c HN 0.555 nan 8.230 nan 0.000 0.491 381 Y N -0.488 119.875 120.300 0.105 0.000 2.609 381 Y HA 0.554 5.104 4.550 -0.000 0.000 0.336 381 Y C -0.154 175.847 175.900 0.168 0.000 1.129 381 Y CA -1.000 57.185 58.100 0.143 0.000 1.040 381 Y CB 1.203 39.773 38.460 0.183 0.000 1.310 381 Y HN 0.450 nan 8.280 nan 0.000 0.460 382 K N 0.920 121.512 120.400 0.320 0.000 2.203 382 K HA 0.432 4.751 4.320 -0.000 0.000 0.251 382 K C -1.517 175.210 176.600 0.212 0.000 0.944 382 K CA -0.975 55.454 56.287 0.237 0.000 0.829 382 K CB 1.889 34.467 32.500 0.129 0.000 1.125 382 K HN 0.537 nan 8.250 nan 0.000 0.430 383 F N 1.915 121.727 119.950 -0.230 0.000 2.471 383 F HA 0.185 4.712 4.527 -0.001 0.000 0.365 383 F C 0.346 176.100 175.800 -0.077 0.000 1.095 383 F CA -0.593 57.203 58.000 -0.340 0.000 1.174 383 F CB 0.487 38.907 39.000 -0.967 0.000 1.105 383 F HN 0.591 nan 8.300 nan 0.000 0.535 384 A N 8.106 130.773 122.820 -0.255 0.000 2.797 384 A HA 0.422 4.742 4.320 -0.000 0.000 0.287 384 A C -0.035 177.349 177.584 -0.332 0.000 1.369 384 A CA -0.245 51.671 52.037 -0.202 0.000 0.968 384 A CB -1.120 17.863 19.000 -0.028 0.000 1.069 384 A HN 0.620 nan 8.150 nan 0.000 0.571 385 I N 1.177 121.322 120.570 -0.709 0.000 2.436 385 I HA 0.399 4.569 4.170 -0.000 0.000 0.289 385 I C -0.099 175.945 176.117 -0.121 0.000 1.010 385 I CA -0.374 60.651 61.300 -0.459 0.000 1.098 385 I CB 2.270 39.883 38.000 -0.644 0.000 1.266 385 I HN 0.318 nan 8.210 nan 0.000 0.434 386 S N 4.308 119.977 115.700 -0.052 0.000 2.651 386 S HA 0.462 4.931 4.470 -0.000 0.000 0.279 386 S C -0.904 173.378 174.600 -0.531 0.000 1.148 386 S CA -0.911 57.133 58.200 -0.260 0.000 0.837 386 S CB 2.081 65.168 63.200 -0.188 0.000 1.138 386 S HN 0.648 nan 8.310 nan 0.000 0.478 387 Q N 0.459 119.664 119.800 -0.991 0.000 2.340 387 Q HA 0.538 4.877 4.340 -0.000 0.000 0.249 387 Q C -0.639 175.186 176.000 -0.292 0.000 0.957 387 Q CA -0.162 55.215 55.803 -0.711 0.000 0.882 387 Q CB 0.967 29.254 28.738 -0.751 0.000 1.235 387 Q HN 0.754 nan 8.270 nan 0.000 0.439 388 S N 0.603 116.203 115.700 -0.166 0.000 2.570 388 S HA 0.433 4.903 4.470 -0.000 0.000 0.286 388 S C -0.267 174.272 174.600 -0.102 0.000 1.099 388 S CA -0.193 57.936 58.200 -0.119 0.000 0.913 388 S CB 1.596 64.734 63.200 -0.103 0.000 1.085 388 S HN 0.706 nan 8.310 nan 0.000 0.480 389 S N 0.640 116.275 115.700 -0.109 0.000 2.701 389 S HA 0.152 4.622 4.470 -0.000 0.000 0.242 389 S C 0.644 175.137 174.600 -0.178 0.000 1.025 389 S CA 0.395 58.523 58.200 -0.121 0.000 1.016 389 S CB -0.050 63.105 63.200 -0.074 0.000 0.977 389 S HN 0.881 nan 8.310 nan 0.000 0.546 390 T N -1.770 112.679 114.554 -0.175 0.000 3.339 390 T HA 0.624 4.974 4.350 -0.000 0.000 0.292 390 T C 0.866 175.431 174.700 -0.226 0.000 1.012 390 T CA 0.121 62.103 62.100 -0.197 0.000 0.937 390 T CB 0.041 68.817 68.868 -0.154 0.000 1.164 390 T HN 1.344 nan 8.240 nan 0.000 0.509 391 G N 1.074 109.737 108.800 -0.229 0.000 2.631 391 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.504 391 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.504 391 G C -0.462 174.374 174.900 -0.108 0.000 1.306 391 G CA -0.639 44.355 45.100 -0.177 0.000 0.897 391 G HN 0.486 nan 8.290 nan 0.000 0.520 392 T N 0.087 114.605 114.554 -0.059 0.000 2.884 392 T HA 0.492 4.841 4.350 -0.000 0.000 0.298 392 T C 0.329 174.995 174.700 -0.057 0.000 0.998 392 T CA 0.200 62.280 62.100 -0.033 0.000 1.124 392 T CB 1.280 70.149 68.868 0.001 0.000 0.931 392 T HN 1.144 nan 8.240 nan 0.000 0.531 393 V N 5.068 124.954 119.914 -0.045 0.000 2.443 393 V HA 0.322 4.442 4.120 -0.000 0.000 0.293 393 V C -0.063 176.030 176.094 -0.002 0.000 1.021 393 V CA -0.711 61.566 62.300 -0.039 0.000 0.848 393 V CB 1.469 33.259 31.823 -0.055 0.000 0.998 393 V HN 0.896 nan 8.190 nan 0.000 0.424 394 M N 4.582 124.198 119.600 0.028 0.000 2.497 394 M HA 0.383 4.862 4.480 -0.000 0.000 0.336 394 M C 0.982 177.332 176.300 0.083 0.000 1.378 394 M CA 0.153 55.487 55.300 0.058 0.000 1.375 394 M CB 0.552 33.200 32.600 0.080 0.000 1.337 394 M HN 0.803 nan 8.290 nan 0.000 0.461 395 G N 1.039 109.878 108.800 0.065 0.000 2.535 395 G HA2 0.461 4.421 3.960 -0.000 0.000 0.282 395 G HA3 0.461 4.421 3.960 -0.000 0.000 0.282 395 G C 0.882 175.841 174.900 0.099 0.000 1.350 395 G CA -0.034 45.109 45.100 0.071 0.000 1.039 395 G HN 0.737 nan 8.290 nan 0.000 0.509 396 A N -1.090 121.792 122.820 0.103 0.000 1.940 396 A HA -0.058 4.262 4.320 -0.000 0.000 0.219 396 A C 2.579 180.237 177.584 0.123 0.000 1.176 396 A CA 2.965 55.080 52.037 0.130 0.000 0.631 396 A CB -0.960 18.163 19.000 0.204 0.000 0.814 396 A HN 1.352 nan 8.150 nan 0.000 0.446 397 V N -2.295 117.685 119.914 0.109 0.000 2.626 397 V HA -0.162 3.958 4.120 -0.000 0.000 0.252 397 V C 2.028 178.185 176.094 0.105 0.000 1.067 397 V CA 1.632 63.991 62.300 0.098 0.000 1.081 397 V CB -0.837 31.037 31.823 0.085 0.000 0.686 397 V HN 0.402 nan 8.190 nan 0.000 0.468 398 I N -0.080 120.570 120.570 0.134 0.000 2.333 398 I HA -0.037 4.133 4.170 -0.000 0.000 0.246 398 I C 2.654 178.942 176.117 0.285 0.000 1.106 398 I CA 1.650 63.075 61.300 0.208 0.000 1.411 398 I CB -1.008 37.108 38.000 0.192 0.000 1.082 398 I HN 0.312 nan 8.210 nan 0.000 0.420 399 M N 0.200 119.935 119.600 0.224 0.000 2.267 399 M HA -0.199 4.281 4.480 -0.000 0.000 0.263 399 M C 1.885 178.249 176.300 0.106 0.000 1.063 399 M CA 1.461 56.893 55.300 0.220 0.000 1.090 399 M CB -0.488 32.190 32.600 0.130 0.000 1.392 399 M HN 0.221 nan 8.290 nan 0.000 0.422 400 E N -0.051 120.168 120.200 0.033 0.000 2.333 400 E HA -0.116 4.233 4.350 -0.000 0.000 0.198 400 E C 1.969 178.497 176.600 -0.119 0.000 1.007 400 E CA 0.852 57.228 56.400 -0.041 0.000 0.845 400 E CB -0.165 29.532 29.700 -0.005 0.000 0.766 400 E HN 0.628 nan 8.360 nan 0.000 0.507 401 G N -0.206 108.424 108.800 -0.284 0.000 2.777 401 G HA2 0.054 4.014 3.960 -0.000 0.000 0.211 401 G HA3 0.054 4.014 3.960 -0.000 0.000 0.211 401 G C 0.149 174.354 174.900 -1.158 0.000 1.149 401 G CA -0.009 44.632 45.100 -0.765 0.000 0.785 401 G HN -0.004 nan 8.290 nan 0.000 0.536 402 F N -2.305 117.675 119.950 0.051 0.000 2.613 402 F HA 0.489 5.016 4.527 -0.000 0.000 0.314 402 F C -0.914 174.941 175.800 0.092 0.000 1.075 402 F CA -1.815 56.230 58.000 0.076 0.000 0.945 402 F CB 1.396 40.490 39.000 0.157 0.000 1.310 402 F HN -0.106 nan 8.300 nan 0.000 0.467 403 Y N 2.091 122.448 120.300 0.095 0.000 2.327 403 Y HA 0.655 5.205 4.550 -0.000 0.000 0.336 403 Y C -0.995 174.784 175.900 -0.202 0.000 1.035 403 Y CA -1.486 56.583 58.100 -0.051 0.000 1.165 403 Y CB 0.840 39.261 38.460 -0.065 0.000 1.181 403 Y HN 0.309 nan 8.280 nan 0.000 0.494 404 V N 7.348 126.991 119.914 -0.451 0.000 2.409 404 V HA 0.370 4.490 4.120 -0.000 0.000 0.291 404 V C -0.720 174.814 176.094 -0.934 0.000 1.020 404 V CA -1.044 60.767 62.300 -0.814 0.000 0.848 404 V CB 1.428 32.834 31.823 -0.696 0.000 0.990 404 V HN 0.553 nan 8.190 nan 0.000 0.430 405 V N 5.509 124.790 119.914 -1.055 0.000 2.350 405 V HA 0.414 4.534 4.120 -0.000 0.000 0.276 405 V C -0.418 175.170 176.094 -0.843 0.000 1.028 405 V CA -0.272 61.536 62.300 -0.819 0.000 0.860 405 V CB 0.986 32.430 31.823 -0.631 0.000 0.990 405 V HN 0.715 nan 8.190 nan 0.000 0.453 406 F N 2.901 122.320 119.950 -0.886 0.000 2.384 406 F HA 0.283 4.810 4.527 -0.000 0.000 0.359 406 F C 0.802 176.229 175.800 -0.622 0.000 1.143 406 F CA -0.426 56.997 58.000 -0.962 0.000 1.216 406 F CB 0.492 38.376 39.000 -1.860 0.000 1.512 406 F HN 0.427 nan 8.300 nan 0.000 0.573 407 D N 3.041 123.312 120.400 -0.215 0.000 2.517 407 D HA 0.104 4.744 4.640 -0.000 0.000 0.220 407 D C 1.389 177.704 176.300 0.024 0.000 1.158 407 D CA 0.092 54.042 54.000 -0.083 0.000 0.992 407 D CB 0.277 41.037 40.800 -0.067 0.000 1.058 407 D HN 0.442 nan 8.370 nan 0.000 0.516 408 R N 1.636 122.184 120.500 0.080 0.000 2.096 408 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 408 R C 2.121 178.527 176.300 0.176 0.000 1.127 408 R CA 1.378 57.617 56.100 0.231 0.000 0.968 408 R CB -0.047 30.422 30.300 0.281 0.000 0.861 408 R HN 0.359 nan 8.270 nan 0.000 0.440 409 A N 1.205 124.097 122.820 0.120 0.000 1.940 409 A HA -0.162 4.157 4.320 -0.000 0.000 0.219 409 A C 1.733 179.345 177.584 0.046 0.000 1.176 409 A CA 1.359 53.448 52.037 0.086 0.000 0.631 409 A CB -0.203 18.837 19.000 0.068 0.000 0.814 409 A HN 0.228 nan 8.150 nan 0.000 0.446 410 R N -1.616 118.892 120.500 0.013 0.000 2.507 410 R HA 0.218 4.558 4.340 -0.000 0.000 0.298 410 R C -0.053 176.245 176.300 -0.002 0.000 0.999 410 R CA 0.112 56.196 56.100 -0.026 0.000 1.082 410 R CB 0.091 30.326 30.300 -0.108 0.000 1.246 410 R HN 0.468 nan 8.270 nan 0.000 0.553 411 K N 2.119 122.552 120.400 0.056 0.000 3.278 411 K HA -0.240 4.079 4.320 -0.000 0.000 0.270 411 K C -1.062 175.592 176.600 0.090 0.000 0.955 411 K CA 0.841 57.183 56.287 0.092 0.000 0.723 411 K CB -0.629 31.905 32.500 0.056 0.000 1.382 411 K HN 0.456 nan 8.250 nan 0.000 0.461 412 R N -0.119 120.430 120.500 0.083 0.000 2.710 412 R HA 0.614 4.954 4.340 -0.000 0.000 0.270 412 R C -0.920 175.429 176.300 0.081 0.000 1.021 412 R CA -1.165 54.997 56.100 0.103 0.000 0.889 412 R CB 1.123 31.454 30.300 0.052 0.000 1.243 412 R HN 0.072 nan 8.270 nan 0.000 0.464 413 I N 1.055 121.674 120.570 0.083 0.000 2.436 413 I HA 0.457 4.627 4.170 -0.000 0.000 0.289 413 I C 0.055 176.039 176.117 -0.221 0.000 1.010 413 I CA -0.934 60.231 61.300 -0.224 0.000 1.098 413 I CB 2.298 40.089 38.000 -0.348 0.000 1.266 413 I HN 0.873 nan 8.210 nan 0.000 0.434 414 G N 5.215 113.646 108.800 -0.615 0.000 2.389 414 G HA2 0.730 4.689 3.960 -0.000 0.000 0.328 414 G HA3 0.730 4.689 3.960 -0.000 0.000 0.328 414 G C -1.326 172.986 174.900 -0.981 0.000 1.133 414 G CA -0.224 44.250 45.100 -1.043 0.000 0.891 414 G HN 0.335 nan 8.290 nan 0.000 0.485 415 F N 0.351 119.947 119.950 -0.590 0.000 2.556 415 F HA 0.739 5.266 4.527 -0.000 0.000 0.314 415 F C 0.380 176.015 175.800 -0.275 0.000 1.106 415 F CA -0.558 57.221 58.000 -0.370 0.000 0.911 415 F CB 2.760 41.582 39.000 -0.297 0.000 1.190 415 F HN 0.728 nan 8.300 nan 0.000 0.448 416 A N 1.435 124.291 122.820 0.059 0.000 2.587 416 A HA 0.749 5.069 4.320 -0.000 0.000 0.293 416 A C -1.449 176.335 177.584 0.333 0.000 1.087 416 A CA -0.847 51.264 52.037 0.124 0.000 0.692 416 A CB 1.157 20.080 19.000 -0.128 0.000 1.291 416 A HN 0.459 nan 8.150 nan 0.000 0.407 417 V N 1.724 121.811 119.914 0.288 0.000 2.540 417 V HA 0.216 4.336 4.120 -0.000 0.000 0.297 417 V C 1.205 177.386 176.094 0.145 0.000 1.024 417 V CA 0.495 62.883 62.300 0.147 0.000 1.105 417 V CB 1.106 32.956 31.823 0.044 0.000 0.938 417 V HN 0.924 nan 8.190 nan 0.000 0.482 418 S N 4.197 119.921 115.700 0.039 0.000 2.549 418 S HA 0.366 4.835 4.470 -0.000 0.000 0.279 418 S C 1.310 176.006 174.600 0.161 0.000 1.321 418 S CA -0.143 58.121 58.200 0.107 0.000 1.054 418 S CB 1.249 64.475 63.200 0.042 0.000 0.899 418 S HN 0.990 nan 8.310 nan 0.000 0.497 419 A N 3.239 126.108 122.820 0.081 0.000 2.121 419 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 419 A C 1.816 179.416 177.584 0.026 0.000 1.154 419 A CA 1.266 53.330 52.037 0.046 0.000 0.679 419 A CB -1.072 17.914 19.000 -0.023 0.000 0.795 419 A HN 1.242 nan 8.150 nan 0.000 0.458 420 c N -0.876 117.737 118.600 0.022 0.000 2.881 420 c HA 0.383 4.953 4.570 -0.000 0.000 0.290 420 c C 0.791 174.869 174.090 -0.021 0.000 1.362 420 c CA -0.400 55.916 56.329 -0.020 0.000 1.757 420 c CB -1.967 40.521 42.510 -0.036 0.000 2.265 420 c HN 0.655 nan 8.230 nan 0.000 0.600 421 H N 0.498 119.532 119.070 -0.060 0.000 2.707 421 H HA 0.509 5.064 4.556 -0.000 0.000 0.359 421 H C -0.769 174.533 175.328 -0.044 0.000 1.113 421 H CA -0.053 55.940 56.048 -0.092 0.000 1.422 421 H CB 0.929 30.590 29.762 -0.169 0.000 1.443 421 H HN 0.171 nan 8.280 nan 0.000 0.591 422 V N 6.043 125.863 119.914 -0.157 0.000 2.583 422 V HA 0.198 4.317 4.120 -0.000 0.000 0.287 422 V C 0.628 176.560 176.094 -0.270 0.000 1.051 422 V CA -0.036 62.096 62.300 -0.281 0.000 1.010 422 V CB 0.486 32.175 31.823 -0.225 0.000 0.988 422 V HN 1.052 nan 8.190 nan 0.000 0.478 423 H N 2.337 121.171 119.070 -0.393 0.000 2.984 423 H HA 0.650 5.206 4.556 -0.000 0.000 0.277 423 H C -1.538 173.584 175.328 -0.344 0.000 1.502 423 H CA -0.850 54.991 56.048 -0.345 0.000 1.195 423 H CB 1.781 31.396 29.762 -0.245 0.000 1.866 423 H HN 0.634 nan 8.280 nan 0.000 0.594 424 D N -1.234 119.111 120.400 -0.092 0.000 2.689 424 D HA 0.082 4.721 4.640 -0.000 0.000 0.255 424 D C 1.092 177.383 176.300 -0.015 0.000 1.113 424 D CA -0.562 53.358 54.000 -0.133 0.000 1.115 424 D CB 0.917 41.654 40.800 -0.105 0.000 1.334 424 D HN 0.615 nan 8.370 nan 0.000 0.621 425 E N -0.221 119.832 120.200 -0.244 0.000 2.347 425 E HA -0.095 4.255 4.350 -0.000 0.000 0.196 425 E C 1.081 177.431 176.600 -0.417 0.000 1.008 425 E CA 0.886 57.053 56.400 -0.387 0.000 0.852 425 E CB -0.452 28.865 29.700 -0.638 0.000 0.783 425 E HN 0.572 nan 8.360 nan 0.000 0.505 426 F N 0.762 120.746 119.950 0.057 0.000 2.582 426 F HA 0.307 4.833 4.527 -0.000 0.000 0.290 426 F C 1.408 177.232 175.800 0.039 0.000 1.115 426 F CA -0.130 57.898 58.000 0.047 0.000 1.445 426 F CB 0.471 39.503 39.000 0.053 0.000 1.126 426 F HN -0.234 nan 8.300 nan 0.000 0.574 427 R N -0.731 119.882 120.500 0.188 0.000 2.771 427 R HA 0.566 4.906 4.340 -0.000 0.000 0.274 427 R C -0.962 175.368 176.300 0.050 0.000 0.987 427 R CA -0.601 55.567 56.100 0.114 0.000 0.908 427 R CB 2.218 32.594 30.300 0.127 0.000 1.213 427 R HN -0.181 nan 8.270 nan 0.000 0.468 428 T N -0.225 114.339 114.554 0.017 0.000 2.896 428 T HA 0.647 4.996 4.350 -0.000 0.000 0.297 428 T C -0.783 173.924 174.700 0.011 0.000 1.108 428 T CA -0.408 61.699 62.100 0.012 0.000 1.004 428 T CB 1.610 70.406 68.868 -0.121 0.000 1.159 428 T HN 0.675 nan 8.240 nan 0.000 0.499 429 A N 1.658 124.424 122.820 -0.091 0.000 2.386 429 A HA 0.786 5.106 4.320 -0.000 0.000 0.246 429 A C 0.397 177.888 177.584 -0.154 0.000 1.089 429 A CA 0.160 52.036 52.037 -0.268 0.000 0.790 429 A CB -0.355 18.186 19.000 -0.765 0.000 1.042 429 A HN 1.548 nan 8.150 nan 0.000 0.497 430 A N -0.437 122.394 122.820 0.019 0.000 2.606 430 A HA 0.648 4.968 4.320 -0.000 0.000 0.293 430 A C -1.347 176.324 177.584 0.144 0.000 1.082 430 A CA -0.390 51.687 52.037 0.067 0.000 0.685 430 A CB 1.456 20.471 19.000 0.027 0.000 1.284 430 A HN 1.441 nan 8.150 nan 0.000 0.408 431 V N 1.658 121.634 119.914 0.102 0.000 2.488 431 V HA 0.530 4.649 4.120 -0.000 0.000 0.293 431 V C -0.631 175.433 176.094 -0.050 0.000 1.027 431 V CA -0.274 62.050 62.300 0.039 0.000 0.862 431 V CB 1.229 33.138 31.823 0.144 0.000 1.008 431 V HN 0.961 nan 8.190 nan 0.000 0.428 432 E N 2.339 122.410 120.200 -0.214 0.000 2.367 432 E HA 0.879 5.229 4.350 -0.000 0.000 0.273 432 E C -0.077 176.145 176.600 -0.630 0.000 0.903 432 E CA -0.733 55.495 56.400 -0.287 0.000 0.764 432 E CB 2.989 32.653 29.700 -0.060 0.000 1.252 432 E HN 0.877 nan 8.360 nan 0.000 0.446 433 G N 1.247 109.552 108.800 -0.825 0.000 2.441 433 G HA2 0.442 4.401 3.960 -0.000 0.000 0.294 433 G HA3 0.442 4.401 3.960 -0.000 0.000 0.294 433 G C -2.978 171.586 174.900 -0.560 0.000 1.393 433 G CA -0.741 43.677 45.100 -1.137 0.000 0.796 433 G HN 0.378 nan 8.290 nan 0.000 0.494 434 P HA 0.802 nan 4.420 nan 0.000 0.286 434 P C -1.577 175.335 177.300 -0.646 0.000 1.292 434 P CA -0.640 62.236 63.100 -0.375 0.000 0.842 434 P CB 1.624 33.380 31.700 0.092 0.000 1.207 435 F N -1.382 118.588 119.950 0.033 0.000 2.565 435 F HA 0.292 4.819 4.527 -0.000 0.000 0.313 435 F C 0.104 175.939 175.800 0.057 0.000 1.091 435 F CA -1.127 56.908 58.000 0.058 0.000 0.915 435 F CB 1.953 41.019 39.000 0.111 0.000 1.208 435 F HN -0.090 nan 8.300 nan 0.000 0.453 436 V N 2.161 122.198 119.914 0.206 0.000 2.508 436 V HA 0.370 4.490 4.120 -0.000 0.000 0.281 436 V C -0.191 175.971 176.094 0.113 0.000 1.041 436 V CA 0.142 62.520 62.300 0.130 0.000 1.016 436 V CB 0.761 32.636 31.823 0.087 0.000 0.984 436 V HN 0.829 nan 8.190 nan 0.000 0.478 437 T N 6.555 121.164 114.554 0.091 0.000 3.011 437 T HA 0.570 4.920 4.350 -0.000 0.000 0.303 437 T C -0.481 174.243 174.700 0.040 0.000 0.997 437 T CA -0.466 61.663 62.100 0.048 0.000 1.007 437 T CB 1.134 70.029 68.868 0.045 0.000 1.017 437 T HN 0.325 nan 8.240 nan 0.000 0.443 438 L N 1.981 123.217 121.223 0.021 0.000 2.375 438 L HA 0.490 4.830 4.340 -0.000 0.000 0.268 438 L C 0.191 177.070 176.870 0.015 0.000 1.058 438 L CA -0.913 53.939 54.840 0.020 0.000 0.803 438 L CB 0.497 42.564 42.059 0.014 0.000 1.212 438 L HN 0.660 nan 8.230 nan 0.000 0.451 439 D N 1.436 121.847 120.400 0.018 0.000 2.701 439 D HA -0.226 4.414 4.640 -0.000 0.000 0.235 439 D C 1.061 177.373 176.300 0.019 0.000 1.155 439 D CA 0.811 54.819 54.000 0.015 0.000 0.649 439 D CB -0.451 40.352 40.800 0.005 0.000 1.050 439 D HN 0.601 nan 8.370 nan 0.000 0.425 440 M N -0.485 119.133 119.600 0.030 0.000 2.296 440 M HA -0.136 4.344 4.480 -0.000 0.000 0.265 440 M C 2.016 178.341 176.300 0.042 0.000 1.064 440 M CA 1.290 56.612 55.300 0.037 0.000 1.109 440 M CB -0.075 32.554 32.600 0.047 0.000 1.396 440 M HN 0.064 nan 8.290 nan 0.000 0.430 441 E N 0.457 120.680 120.200 0.038 0.000 2.204 441 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 441 E C 1.180 177.801 176.600 0.035 0.000 0.990 441 E CA 0.771 57.195 56.400 0.039 0.000 0.821 441 E CB -0.087 29.631 29.700 0.030 0.000 0.750 441 E HN 0.480 nan 8.360 nan 0.000 0.477 442 D N -0.086 120.330 120.400 0.026 0.000 2.348 442 D HA -0.082 4.558 4.640 -0.000 0.000 0.216 442 D C 1.455 177.774 176.300 0.032 0.000 0.970 442 D CA 0.520 54.532 54.000 0.019 0.000 0.889 442 D CB -0.057 40.747 40.800 0.006 0.000 0.912 442 D HN 0.261 nan 8.370 nan 0.000 0.524 443 c N 0.809 119.436 118.600 0.045 0.000 2.481 443 c HA 0.164 4.734 4.570 -0.000 0.000 0.275 443 c C 1.666 175.819 174.090 0.104 0.000 1.419 443 c CA -0.314 56.053 56.329 0.063 0.000 1.773 443 c CB -0.953 41.601 42.510 0.073 0.000 1.862 443 c HN 0.203 nan 8.230 nan 0.000 0.530 444 G N -0.962 107.900 108.800 0.102 0.000 2.432 444 G HA2 0.380 4.340 3.960 -0.000 0.000 0.257 444 G HA3 0.380 4.340 3.960 -0.000 0.000 0.257 444 G C -1.005 173.999 174.900 0.173 0.000 1.238 444 G CA 0.053 45.237 45.100 0.139 0.000 0.838 444 G HN 0.411 nan 8.290 nan 0.000 0.547 445 Y N 2.305 122.663 120.300 0.097 0.000 2.334 445 Y HA 0.426 4.975 4.550 -0.000 0.000 0.328 445 Y C 0.253 176.210 175.900 0.094 0.000 1.130 445 Y CA -0.908 57.257 58.100 0.108 0.000 1.163 445 Y CB 1.079 39.649 38.460 0.183 0.000 1.207 445 Y HN 0.506 nan 8.280 nan 0.000 0.471 446 N N 0.000 118.311 118.700 -0.648 0.000 1.763 446 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 446 N CA 0.000 52.787 53.050 -0.439 0.000 0.885 446 N CB 0.000 38.334 38.487 -0.255 0.000 1.341 446 N HN 0.000 nan 8.380 nan 0.000 0.667