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 2qmg_1_B DATA FIRST_RESID 58 DATA SEQUENCE GSFVEMVDNL RGKSGQGYYV EMTVGSPPQT LNILVDTGSS NFAVGAAPHP DATA SEQUENCE FLHRYYQRQL SSTYRDLRKG VYVPYTQGKW EGELGTDLVS IPHGPNVTVR DATA SEQUENCE ANIAAITESD KFFINGSNWE GILGLAYAEI ARPDDSLEPF FDSLVKQTHV DATA SEQUENCE PNLFSLQLcG AGFPLNQSEV LASVGGSMII GGIDHSLYTG SLWYTPIRRE DATA SEQUENCE WYYEVIIVRV EINGQDLKMD cKEYNYDKSI VDSGTTNLRL PKKVFEAAVK DATA SEQUENCE SIKAASSTEK FPDGFWLGEQ LVcWQAGTTP WNIFPVISLY LMGEVTNQSF DATA SEQUENCE RITILPQQYL RPVEDVATSQ DDcYKFAISQ SSTGTVMGAV IMEGFYVVFD DATA SEQUENCE RARKRIGFAV SAcHVHDEFR TAAVEGPFVT 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 0.000 174.805 174.900 -0.159 0.000 0.946 58 G CA 0.000 44.932 45.100 -0.280 0.000 0.502 59 S N -0.250 115.297 115.700 -0.255 0.000 2.548 59 S HA 0.768 5.238 4.470 -0.000 0.000 0.276 59 S C -1.443 172.945 174.600 -0.353 0.000 1.129 59 S CA -0.735 57.398 58.200 -0.110 0.000 0.931 59 S CB 1.729 64.871 63.200 -0.095 0.000 1.068 59 S HN 0.264 nan 8.310 nan 0.000 0.480 60 F N 1.967 121.935 119.950 0.030 0.000 2.622 60 F HA 0.370 4.897 4.527 -0.000 0.000 0.338 60 F C 1.096 176.922 175.800 0.042 0.000 1.334 60 F CA -1.041 56.986 58.000 0.045 0.000 1.179 60 F CB 0.728 39.772 39.000 0.074 0.000 1.471 60 F HN 0.476 nan 8.300 nan 0.000 0.576 61 V N 0.857 120.839 119.914 0.112 0.000 2.453 61 V HA -0.278 3.842 4.120 -0.000 0.000 0.252 61 V C 2.470 178.628 176.094 0.106 0.000 1.068 61 V CA 2.276 64.627 62.300 0.085 0.000 1.070 61 V CB -0.308 31.536 31.823 0.036 0.000 0.664 61 V HN 0.632 nan 8.190 nan 0.000 0.461 62 E N -0.135 120.143 120.200 0.130 0.000 2.338 62 E HA -0.188 4.162 4.350 -0.000 0.000 0.197 62 E C 1.780 178.486 176.600 0.176 0.000 1.007 62 E CA 1.335 57.823 56.400 0.147 0.000 0.849 62 E CB -0.251 29.531 29.700 0.136 0.000 0.774 62 E HN 0.605 nan 8.360 nan 0.000 0.506 63 M N 0.482 120.191 119.600 0.181 0.000 2.379 63 M HA 0.156 4.636 4.480 -0.000 0.000 0.265 63 M C 0.253 176.616 176.300 0.106 0.000 1.095 63 M CA -0.143 55.250 55.300 0.156 0.000 1.075 63 M CB 1.416 34.111 32.600 0.158 0.000 1.443 63 M HN -0.211 nan 8.290 nan 0.000 0.519 64 V N 2.931 122.906 119.914 0.102 0.000 2.673 64 V HA -0.090 4.030 4.120 -0.000 0.000 0.303 64 V C 0.136 176.236 176.094 0.011 0.000 1.046 64 V CA 0.715 63.049 62.300 0.056 0.000 1.126 64 V CB 0.194 32.048 31.823 0.052 0.000 0.934 64 V HN 0.549 nan 8.190 nan 0.000 0.487 65 D N 2.846 123.241 120.400 -0.009 0.000 2.870 65 D HA -0.167 4.473 4.640 -0.000 0.000 0.228 65 D C 0.798 177.055 176.300 -0.071 0.000 1.147 65 D CA 1.230 55.207 54.000 -0.038 0.000 0.757 65 D CB -1.098 39.676 40.800 -0.043 0.000 1.091 65 D HN 0.929 nan 8.370 nan 0.000 0.429 66 N N -0.082 118.590 118.700 -0.047 0.000 2.322 66 N HA 0.015 4.754 4.740 -0.000 0.000 0.194 66 N C 0.364 175.844 175.510 -0.050 0.000 1.126 66 N CA 0.116 53.129 53.050 -0.061 0.000 0.845 66 N CB 0.220 38.730 38.487 0.037 0.000 0.976 66 N HN 0.345 nan 8.380 nan 0.000 0.475 67 L N -0.052 121.133 121.223 -0.063 0.000 2.334 67 L HA 0.575 4.915 4.340 -0.000 0.000 0.272 67 L C 0.341 177.117 176.870 -0.157 0.000 1.020 67 L CA -0.887 53.896 54.840 -0.096 0.000 0.812 67 L CB 1.667 43.706 42.059 -0.034 0.000 1.264 67 L HN -0.059 nan 8.230 nan 0.000 0.439 68 R N 0.001 120.271 120.500 -0.383 0.000 2.799 68 R HA 0.803 5.143 4.340 -0.000 0.000 0.270 68 R C -0.571 175.377 176.300 -0.587 0.000 1.010 68 R CA -0.431 55.396 56.100 -0.455 0.000 0.916 68 R CB 2.371 32.352 30.300 -0.532 0.000 1.228 68 R HN 0.869 nan 8.270 nan 0.000 0.469 69 G N 0.921 109.519 108.800 -0.335 0.000 2.318 69 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.367 69 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.367 69 G C -1.746 172.808 174.900 -0.578 0.000 1.260 69 G CA -0.383 44.517 45.100 -0.334 0.000 1.055 69 G HN 0.719 nan 8.290 nan 0.000 0.484 70 K N -1.849 118.065 120.400 -0.810 0.000 2.658 70 K HA 0.707 5.027 4.320 -0.000 0.000 0.293 70 K C -0.021 176.277 176.600 -0.502 0.000 1.026 70 K CA -0.252 55.635 56.287 -0.666 0.000 0.871 70 K CB 1.001 33.359 32.500 -0.236 0.000 1.524 70 K HN 1.734 nan 8.250 nan 0.000 0.400 71 S N -0.628 114.994 115.700 -0.129 0.000 2.579 71 S HA 0.488 4.958 4.470 -0.000 0.000 0.275 71 S C 1.100 175.690 174.600 -0.017 0.000 1.345 71 S CA 0.714 58.930 58.200 0.027 0.000 1.031 71 S CB 0.532 63.801 63.200 0.115 0.000 0.892 71 S HN 1.532 nan 8.310 nan 0.000 0.529 72 G N 1.914 110.721 108.800 0.011 0.000 2.399 72 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.216 72 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.216 72 G C 0.669 175.579 174.900 0.016 0.000 1.096 72 G CA 0.402 45.508 45.100 0.010 0.000 0.650 72 G HN 0.692 nan 8.290 nan 0.000 0.512 73 Q N 0.175 119.980 119.800 0.008 0.000 2.211 73 Q HA 0.462 4.802 4.340 -0.000 0.000 0.242 73 Q C 0.950 177.086 176.000 0.227 0.000 0.825 73 Q CA 0.567 56.424 55.803 0.091 0.000 0.951 73 Q CB 2.066 30.831 28.738 0.045 0.000 1.130 73 Q HN 1.801 nan 8.270 nan 0.000 0.496 74 G N 0.767 109.587 108.800 0.035 0.000 2.663 74 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.686 74 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.686 74 G C -1.408 173.409 174.900 -0.138 0.000 1.246 74 G CA -0.946 44.156 45.100 0.003 0.000 0.795 74 G HN 0.119 nan 8.290 nan 0.000 0.627 75 Y N 0.317 120.620 120.300 0.005 0.000 2.341 75 Y HA 0.674 5.224 4.550 0.000 0.000 0.337 75 Y C 0.687 176.558 175.900 -0.048 0.000 1.014 75 Y CA -0.227 57.844 58.100 -0.049 0.000 1.111 75 Y CB 1.750 40.163 38.460 -0.080 0.000 1.194 75 Y HN 0.803 nan 8.280 nan 0.000 0.462 76 Y N 0.374 120.714 120.300 0.067 0.000 2.570 76 Y HA 0.841 5.391 4.550 -0.000 0.000 0.345 76 Y C -1.693 174.230 175.900 0.038 0.000 1.014 76 Y CA -1.731 56.370 58.100 0.002 0.000 1.063 76 Y CB 1.007 39.490 38.460 0.037 0.000 1.272 76 Y HN 0.410 nan 8.280 nan 0.000 0.477 77 V N 1.603 121.631 119.914 0.190 0.000 2.769 77 V HA 0.406 4.525 4.120 -0.000 0.000 0.312 77 V C -0.769 175.437 176.094 0.186 0.000 1.061 77 V CA -0.860 61.513 62.300 0.122 0.000 0.931 77 V CB 1.826 33.663 31.823 0.022 0.000 1.010 77 V HN 0.991 nan 8.190 nan 0.000 0.433 78 E N 4.932 125.244 120.200 0.187 0.000 2.354 78 E HA 0.509 4.858 4.350 -0.000 0.000 0.269 78 E C -0.839 175.806 176.600 0.076 0.000 1.036 78 E CA -0.238 56.261 56.400 0.165 0.000 0.876 78 E CB 0.938 30.759 29.700 0.203 0.000 1.009 78 E HN 0.678 nan 8.360 nan 0.000 0.416 79 M N 1.788 121.416 119.600 0.048 0.000 2.618 79 M HA 0.332 4.812 4.480 -0.000 0.000 0.281 79 M C -0.825 175.486 176.300 0.019 0.000 1.267 79 M CA -0.933 54.366 55.300 -0.001 0.000 0.845 79 M CB 2.532 35.102 32.600 -0.050 0.000 1.732 79 M HN 0.580 nan 8.290 nan 0.000 0.461 80 T N -0.379 114.183 114.554 0.013 0.000 2.876 80 T HA 0.834 5.184 4.350 -0.000 0.000 0.289 80 T C -0.769 173.947 174.700 0.026 0.000 1.014 80 T CA -0.791 61.321 62.100 0.019 0.000 0.986 80 T CB 1.616 70.495 68.868 0.019 0.000 1.021 80 T HN 0.715 nan 8.240 nan 0.000 0.458 81 V N -1.036 118.880 119.914 0.003 0.000 2.789 81 V HA 0.996 5.116 4.120 -0.000 0.000 0.311 81 V C 0.455 176.580 176.094 0.052 0.000 1.073 81 V CA 0.110 62.394 62.300 -0.027 0.000 0.921 81 V CB 0.700 32.355 31.823 -0.281 0.000 1.009 81 V HN 2.075 nan 8.190 nan 0.000 0.426 82 G N 2.890 111.758 108.800 0.114 0.000 2.796 82 G HA2 0.139 4.099 3.960 -0.000 0.000 0.571 82 G HA3 0.139 4.099 3.960 -0.000 0.000 0.571 82 G C -0.384 174.587 174.900 0.118 0.000 1.370 82 G CA -0.274 44.934 45.100 0.181 0.000 0.856 82 G HN 1.890 nan 8.290 nan 0.000 0.538 83 S N 2.326 118.093 115.700 0.112 0.000 2.733 83 S HA 0.694 5.164 4.470 -0.000 0.000 0.294 83 S C -2.203 172.434 174.600 0.062 0.000 1.149 83 S CA -0.543 57.702 58.200 0.075 0.000 1.034 83 S CB 2.799 66.041 63.200 0.069 0.000 1.015 83 S HN 0.810 nan 8.310 nan 0.000 0.486 84 P HA 0.271 nan 4.420 nan 0.000 0.272 84 P C -2.911 174.417 177.300 0.047 0.000 1.240 84 P CA -1.577 61.546 63.100 0.039 0.000 0.791 84 P CB -0.836 30.879 31.700 0.025 0.000 0.978 85 P HA 0.093 nan 4.420 nan 0.000 0.263 85 P C -0.501 176.820 177.300 0.035 0.000 1.195 85 P CA 0.706 63.829 63.100 0.039 0.000 0.762 85 P CB 0.095 31.811 31.700 0.027 0.000 0.799 86 Q N 1.717 121.543 119.800 0.043 0.000 2.347 86 Q HA 0.299 4.638 4.340 -0.000 0.000 0.262 86 Q C -0.313 175.698 176.000 0.019 0.000 0.980 86 Q CA -0.450 55.373 55.803 0.033 0.000 0.867 86 Q CB 1.137 29.917 28.738 0.071 0.000 1.242 86 Q HN 0.355 nan 8.270 nan 0.000 0.453 87 T N 3.781 118.343 114.554 0.014 0.000 2.869 87 T HA 0.503 4.853 4.350 -0.000 0.000 0.295 87 T C -0.192 174.513 174.700 0.010 0.000 0.987 87 T CA -0.124 61.988 62.100 0.019 0.000 1.109 87 T CB 0.310 69.197 68.868 0.031 0.000 0.932 87 T HN 0.343 nan 8.240 nan 0.000 0.518 88 L N 3.049 124.284 121.223 0.020 0.000 2.466 88 L HA 0.451 4.791 4.340 -0.000 0.000 0.258 88 L C -0.265 176.634 176.870 0.049 0.000 0.973 88 L CA -1.021 53.825 54.840 0.012 0.000 0.826 88 L CB 2.354 44.416 42.059 0.006 0.000 1.372 88 L HN 0.561 nan 8.230 nan 0.000 0.409 89 N N 2.359 121.077 118.700 0.030 0.000 2.434 89 N HA 0.549 5.289 4.740 -0.000 0.000 0.272 89 N C -1.184 174.390 175.510 0.106 0.000 1.040 89 N CA -0.584 52.504 53.050 0.063 0.000 0.956 89 N CB 1.400 39.777 38.487 -0.184 0.000 1.108 89 N HN 0.250 nan 8.380 nan 0.000 0.481 90 I N 3.044 123.704 120.570 0.149 0.000 2.418 90 I HA 0.204 4.374 4.170 -0.000 0.000 0.287 90 I C -0.170 175.937 176.117 -0.017 0.000 1.008 90 I CA -0.836 60.515 61.300 0.085 0.000 1.104 90 I CB 1.313 39.360 38.000 0.078 0.000 1.264 90 I HN 0.433 nan 8.210 nan 0.000 0.438 91 L N 7.750 128.792 121.223 -0.302 0.000 2.513 91 L HA 0.126 4.465 4.340 -0.000 0.000 0.272 91 L C -0.177 176.524 176.870 -0.281 0.000 1.187 91 L CA 0.425 54.946 54.840 -0.532 0.000 0.895 91 L CB 0.640 41.938 42.059 -1.269 0.000 1.147 91 L HN 0.342 nan 8.230 nan 0.000 0.483 92 V N 5.239 125.043 119.914 -0.182 0.000 2.389 92 V HA 0.218 4.337 4.120 -0.000 0.000 0.264 92 V C -0.262 175.737 176.094 -0.158 0.000 1.049 92 V CA -0.247 61.953 62.300 -0.168 0.000 0.932 92 V CB 0.834 32.578 31.823 -0.132 0.000 1.011 92 V HN 0.794 nan 8.190 nan 0.000 0.475 93 D N 3.338 123.646 120.400 -0.153 0.000 2.440 93 D HA 0.221 4.861 4.640 -0.000 0.000 0.252 93 D C 1.110 177.378 176.300 -0.054 0.000 1.180 93 D CA -0.227 53.718 54.000 -0.092 0.000 0.894 93 D CB 1.707 42.463 40.800 -0.074 0.000 1.111 93 D HN 0.581 nan 8.370 nan 0.000 0.544 94 T N -0.155 114.371 114.554 -0.047 0.000 3.160 94 T HA 0.130 4.480 4.350 -0.000 0.000 0.257 94 T C 1.513 176.349 174.700 0.225 0.000 1.147 94 T CA 0.322 62.446 62.100 0.041 0.000 1.064 94 T CB 0.167 68.942 68.868 -0.154 0.000 0.949 94 T HN 0.295 nan 8.240 nan 0.000 0.526 95 G N 0.798 109.692 108.800 0.158 0.000 3.088 95 G HA2 0.429 4.389 3.960 -0.000 0.000 0.217 95 G HA3 0.429 4.389 3.960 -0.000 0.000 0.217 95 G C 0.342 175.388 174.900 0.242 0.000 1.159 95 G CA 0.139 45.371 45.100 0.219 0.000 0.760 95 G HN 0.776 nan 8.290 nan 0.000 0.550 96 S N -1.931 113.871 115.700 0.169 0.000 2.705 96 S HA 0.637 5.107 4.470 -0.000 0.000 0.280 96 S C -0.097 174.563 174.600 0.100 0.000 1.174 96 S CA -0.256 58.044 58.200 0.168 0.000 0.823 96 S CB 1.751 65.162 63.200 0.351 0.000 1.162 96 S HN -0.059 nan 8.310 nan 0.000 0.487 97 S N 0.231 115.988 115.700 0.095 0.000 2.937 97 S HA 0.396 4.865 4.470 -0.000 0.000 0.252 97 S C -0.628 174.063 174.600 0.153 0.000 1.022 97 S CA -0.470 57.782 58.200 0.087 0.000 1.079 97 S CB -0.426 62.794 63.200 0.034 0.000 1.035 97 S HN 0.665 nan 8.310 nan 0.000 0.594 98 N N 1.298 120.132 118.700 0.223 0.000 2.399 98 N HA 0.469 5.209 4.740 -0.000 0.000 0.295 98 N C -1.346 174.382 175.510 0.364 0.000 1.048 98 N CA -0.456 52.773 53.050 0.298 0.000 0.886 98 N CB 1.136 39.848 38.487 0.374 0.000 1.185 98 N HN 0.302 nan 8.380 nan 0.000 0.487 99 F N 2.092 122.123 119.950 0.136 0.000 2.391 99 F HA 0.683 5.210 4.527 -0.000 0.000 0.359 99 F C -0.457 175.343 175.800 -0.000 0.000 1.122 99 F CA -0.660 57.369 58.000 0.049 0.000 1.120 99 F CB 0.379 39.404 39.000 0.041 0.000 1.142 99 F HN 0.460 nan 8.300 nan 0.000 0.483 100 A N 5.902 128.610 122.820 -0.186 0.000 2.486 100 A HA 0.752 5.072 4.320 -0.000 0.000 0.300 100 A C -1.469 175.846 177.584 -0.449 0.000 1.048 100 A CA -0.519 51.205 52.037 -0.523 0.000 0.696 100 A CB 1.761 20.220 19.000 -0.902 0.000 1.278 100 A HN 0.994 nan 8.150 nan 0.000 0.405 101 V N -0.662 118.994 119.914 -0.430 0.000 2.925 101 V HA 0.929 5.049 4.120 -0.000 0.000 0.311 101 V C 0.349 176.441 176.094 -0.003 0.000 1.104 101 V CA -0.244 61.962 62.300 -0.157 0.000 0.954 101 V CB 1.286 32.962 31.823 -0.245 0.000 1.022 101 V HN 1.782 nan 8.190 nan 0.000 0.427 102 G N 1.455 110.368 108.800 0.188 0.000 2.353 102 G HA2 0.526 4.486 3.960 -0.000 0.000 0.239 102 G HA3 0.526 4.486 3.960 -0.000 0.000 0.239 102 G C 0.499 175.470 174.900 0.119 0.000 1.295 102 G CA 0.157 45.353 45.100 0.160 0.000 0.884 102 G HN 2.006 nan 8.290 nan 0.000 0.537 103 A N 1.227 124.070 122.820 0.038 0.000 2.605 103 A HA 0.788 5.107 4.320 -0.000 0.000 0.292 103 A C 0.598 178.080 177.584 -0.170 0.000 1.055 103 A CA 0.718 52.795 52.037 0.066 0.000 0.969 103 A CB 0.075 19.090 19.000 0.024 0.000 1.236 103 A HN 1.989 nan 8.150 nan 0.000 0.534 104 A N -0.174 122.304 122.820 -0.570 0.000 2.605 104 A HA 0.713 5.033 4.320 -0.000 0.000 0.294 104 A C -3.333 173.636 177.584 -1.026 0.000 1.062 104 A CA -1.214 50.318 52.037 -0.842 0.000 0.682 104 A CB 0.350 19.154 19.000 -0.326 0.000 1.278 104 A HN 0.012 nan 8.150 nan 0.000 0.410 105 P HA 0.225 nan 4.420 nan 0.000 0.265 105 P C -0.808 176.368 177.300 -0.206 0.000 1.187 105 P CA 0.738 63.579 63.100 -0.432 0.000 0.766 105 P CB 0.157 31.743 31.700 -0.190 0.000 0.820 106 H N 4.102 123.029 119.070 -0.238 0.000 3.029 106 H HA 0.175 4.731 4.556 0.000 0.000 0.358 106 H C -2.036 173.192 175.328 -0.165 0.000 1.129 106 H CA -1.886 54.033 56.048 -0.215 0.000 1.230 106 H CB 2.270 31.865 29.762 -0.278 0.000 1.827 106 H HN 0.212 nan 8.280 nan 0.000 0.530 107 P HA -0.124 nan 4.420 nan 0.000 0.218 107 P C 1.063 178.546 177.300 0.306 0.000 1.146 107 P CA 1.267 64.331 63.100 -0.061 0.000 0.813 107 P CB -0.005 31.556 31.700 -0.231 0.000 0.778 108 F N -1.112 118.997 119.950 0.265 0.000 2.765 108 F HA 0.205 4.732 4.527 -0.000 0.000 0.302 108 F C 1.263 176.998 175.800 -0.108 0.000 1.111 108 F CA -0.594 57.443 58.000 0.062 0.000 1.359 108 F CB 0.261 39.284 39.000 0.038 0.000 1.097 108 F HN -0.227 nan 8.300 nan 0.000 0.577 109 L N 1.071 122.320 121.223 0.044 0.000 2.329 109 L HA 0.254 4.594 4.340 -0.000 0.000 0.279 109 L C 0.980 177.855 176.870 0.008 0.000 1.014 109 L CA -0.630 54.129 54.840 -0.135 0.000 0.814 109 L CB 1.259 43.137 42.059 -0.302 0.000 1.257 109 L HN 0.168 nan 8.230 nan 0.000 0.424 110 H N 2.362 121.417 119.070 -0.024 0.000 2.672 110 H HA 0.315 4.871 4.556 -0.000 0.000 0.277 110 H C -0.228 175.098 175.328 -0.003 0.000 1.074 110 H CA -0.548 55.499 56.048 -0.001 0.000 1.173 110 H CB 0.689 30.439 29.762 -0.021 0.000 1.558 110 H HN 0.691 nan 8.280 nan 0.000 0.539 111 R N -0.197 120.191 120.500 -0.186 0.000 2.709 111 R HA 0.389 4.729 4.340 -0.000 0.000 0.270 111 R C -2.151 174.111 176.300 -0.063 0.000 1.038 111 R CA -0.926 55.072 56.100 -0.170 0.000 0.872 111 R CB 1.162 31.340 30.300 -0.204 0.000 1.259 111 R HN 0.111 nan 8.270 nan 0.000 0.473 112 Y N -1.501 118.738 120.300 -0.100 0.000 2.689 112 Y HA 0.498 5.048 4.550 -0.000 0.000 0.333 112 Y C -1.716 174.199 175.900 0.025 0.000 1.208 112 Y CA -1.671 56.390 58.100 -0.066 0.000 1.055 112 Y CB 0.589 38.996 38.460 -0.088 0.000 1.304 112 Y HN 0.586 nan 8.280 nan 0.000 0.455 113 Y N 2.835 123.188 120.300 0.089 0.000 2.496 113 Y HA 0.329 4.879 4.550 -0.000 0.000 0.334 113 Y C -0.495 175.421 175.900 0.027 0.000 1.080 113 Y CA -0.635 57.461 58.100 -0.007 0.000 1.355 113 Y CB 0.771 39.206 38.460 -0.041 0.000 1.193 113 Y HN 0.664 nan 8.280 nan 0.000 0.523 114 Q N 7.306 127.007 119.800 -0.165 0.000 2.509 114 Q HA 0.269 4.609 4.340 -0.000 0.000 0.236 114 Q C 0.926 176.624 176.000 -0.504 0.000 1.073 114 Q CA -0.435 55.199 55.803 -0.283 0.000 0.867 114 Q CB 0.982 29.599 28.738 -0.202 0.000 1.181 114 Q HN 0.813 nan 8.270 nan 0.000 0.526 115 R N 1.113 121.109 120.500 -0.841 0.000 2.105 115 R HA -0.196 4.144 4.340 -0.000 0.000 0.239 115 R C 2.090 178.075 176.300 -0.524 0.000 1.135 115 R CA 1.442 56.943 56.100 -0.998 0.000 0.967 115 R CB 0.074 29.510 30.300 -1.440 0.000 0.861 115 R HN 0.581 nan 8.270 nan 0.000 0.442 116 Q N 1.122 120.718 119.800 -0.339 0.000 2.437 116 Q HA -0.121 4.219 4.340 -0.000 0.000 0.210 116 Q C 1.349 177.292 176.000 -0.094 0.000 0.972 116 Q CA 1.392 57.099 55.803 -0.160 0.000 0.903 116 Q CB 0.027 28.698 28.738 -0.112 0.000 0.967 116 Q HN 0.444 nan 8.270 nan 0.000 0.486 117 L N 0.701 121.857 121.223 -0.112 0.000 2.640 117 L HA 0.272 4.612 4.340 -0.000 0.000 0.230 117 L C 0.754 177.620 176.870 -0.008 0.000 1.123 117 L CA -0.201 54.608 54.840 -0.052 0.000 0.900 117 L CB 0.513 42.536 42.059 -0.061 0.000 1.146 117 L HN -0.008 nan 8.230 nan 0.000 0.484 118 S N -0.445 115.259 115.700 0.006 0.000 2.433 118 S HA 0.191 4.661 4.470 -0.000 0.000 0.310 118 S C 1.199 175.869 174.600 0.117 0.000 1.097 118 S CA -0.445 57.809 58.200 0.090 0.000 1.103 118 S CB 1.333 64.639 63.200 0.177 0.000 0.992 118 S HN 0.303 nan 8.310 nan 0.000 0.469 119 S N 2.987 118.744 115.700 0.094 0.000 2.481 119 S HA -0.084 4.386 4.470 -0.000 0.000 0.231 119 S C 1.398 176.057 174.600 0.099 0.000 0.996 119 S CA 1.107 59.358 58.200 0.085 0.000 0.942 119 S CB -0.725 62.510 63.200 0.057 0.000 0.768 119 S HN 0.857 nan 8.310 nan 0.000 0.520 120 T N -2.130 112.499 114.554 0.124 0.000 3.122 120 T HA 0.228 4.578 4.350 -0.000 0.000 0.250 120 T C 0.188 174.980 174.700 0.152 0.000 1.067 120 T CA -0.643 61.525 62.100 0.113 0.000 0.966 120 T CB -0.720 68.209 68.868 0.100 0.000 1.002 120 T HN 0.425 nan 8.240 nan 0.000 0.542 121 Y N 3.181 123.528 120.300 0.078 0.000 2.511 121 Y HA 0.403 4.953 4.550 0.000 0.000 0.332 121 Y C 0.075 176.012 175.900 0.062 0.000 1.177 121 Y CA -1.131 57.024 58.100 0.091 0.000 1.422 121 Y CB 0.402 38.895 38.460 0.054 0.000 1.271 121 Y HN 0.059 nan 8.280 nan 0.000 0.550 122 R N 4.833 124.910 120.500 -0.706 0.000 2.476 122 R HA 0.170 4.510 4.340 -0.000 0.000 0.305 122 R C -1.547 174.235 176.300 -0.863 0.000 0.965 122 R CA -1.026 54.688 56.100 -0.643 0.000 0.867 122 R CB 1.189 31.343 30.300 -0.242 0.000 1.176 122 R HN 0.651 nan 8.270 nan 0.000 0.447 123 D N 3.335 123.285 120.400 -0.751 0.000 2.317 123 D HA 0.076 4.716 4.640 -0.000 0.000 0.252 123 D C 0.613 176.840 176.300 -0.123 0.000 1.174 123 D CA -0.129 53.672 54.000 -0.331 0.000 0.866 123 D CB 1.145 41.892 40.800 -0.089 0.000 1.127 123 D HN 0.483 nan 8.370 nan 0.000 0.467 124 L N 3.557 124.760 121.223 -0.033 0.000 2.592 124 L HA 0.194 4.534 4.340 -0.000 0.000 0.227 124 L C 0.860 177.742 176.870 0.020 0.000 1.127 124 L CA -0.126 54.713 54.840 -0.002 0.000 0.884 124 L CB -0.161 41.914 42.059 0.026 0.000 1.065 124 L HN 0.485 nan 8.230 nan 0.000 0.457 125 R N 0.804 121.325 120.500 0.034 0.000 3.333 125 R HA -0.211 4.129 4.340 -0.000 0.000 0.256 125 R C -0.059 176.266 176.300 0.042 0.000 1.010 125 R CA 0.661 56.785 56.100 0.039 0.000 0.680 125 R CB -1.636 28.678 30.300 0.023 0.000 1.102 125 R HN 0.277 nan 8.270 nan 0.000 0.440 126 K N -0.242 120.192 120.400 0.056 0.000 2.523 126 K HA 0.498 4.817 4.320 -0.000 0.000 0.257 126 K C -0.122 176.523 176.600 0.076 0.000 0.932 126 K CA -0.178 56.144 56.287 0.057 0.000 0.812 126 K CB 1.878 34.409 32.500 0.053 0.000 1.326 126 K HN 0.138 nan 8.250 nan 0.000 0.433 127 G N 1.055 109.898 108.800 0.072 0.000 2.504 127 G HA2 0.561 4.521 3.960 -0.000 0.000 0.288 127 G HA3 0.561 4.521 3.960 -0.000 0.000 0.288 127 G C -1.283 173.686 174.900 0.115 0.000 1.182 127 G CA -0.521 44.635 45.100 0.093 0.000 0.894 127 G HN 0.443 nan 8.290 nan 0.000 0.521 128 V N 0.424 120.438 119.914 0.166 0.000 2.891 128 V HA 0.686 4.806 4.120 -0.000 0.000 0.304 128 V C -2.156 174.059 176.094 0.201 0.000 1.171 128 V CA -0.947 61.459 62.300 0.178 0.000 0.943 128 V CB 1.832 33.799 31.823 0.240 0.000 1.037 128 V HN 0.857 nan 8.190 nan 0.000 0.427 129 Y N 5.443 125.665 120.300 -0.131 0.000 2.373 129 Y HA 0.797 5.347 4.550 -0.000 0.000 0.336 129 Y C -1.283 174.269 175.900 -0.580 0.000 0.979 129 Y CA -0.872 57.049 58.100 -0.297 0.000 1.080 129 Y CB 2.219 40.574 38.460 -0.176 0.000 1.190 129 Y HN 0.484 nan 8.280 nan 0.000 0.446 130 V N 9.122 128.094 119.914 -1.571 0.000 2.380 130 V HA 0.433 4.553 4.120 -0.000 0.000 0.286 130 V C -2.581 172.537 176.094 -1.627 0.000 1.015 130 V CA -1.513 59.792 62.300 -1.659 0.000 0.834 130 V CB 1.873 32.491 31.823 -2.008 0.000 1.009 130 V HN 0.670 nan 8.190 nan 0.000 0.428 131 P HA 0.403 nan 4.420 nan 0.000 0.285 131 P C -1.008 175.999 177.300 -0.489 0.000 1.448 131 P CA -0.413 62.240 63.100 -0.745 0.000 0.953 131 P CB 0.647 32.036 31.700 -0.519 0.000 1.175 132 Y N 0.728 120.881 120.300 -0.245 0.000 2.240 132 Y HA 0.078 4.628 4.550 -0.000 0.000 0.341 132 Y C 2.545 178.411 175.900 -0.056 0.000 1.326 132 Y CA 0.257 58.291 58.100 -0.109 0.000 1.569 132 Y CB -0.408 38.040 38.460 -0.020 0.000 1.426 132 Y HN 0.211 nan 8.280 nan 0.000 0.587 133 T N -0.383 114.271 114.554 0.167 0.000 2.759 133 T HA -0.218 4.132 4.350 -0.000 0.000 0.269 133 T C 0.383 175.131 174.700 0.080 0.000 1.042 133 T CA 1.489 63.636 62.100 0.077 0.000 1.140 133 T CB -0.174 68.722 68.868 0.046 0.000 0.864 133 T HN 0.477 nan 8.240 nan 0.000 0.455 134 Q N -0.202 119.670 119.800 0.118 0.000 2.294 134 Q HA 0.476 4.816 4.340 -0.000 0.000 0.264 134 Q C -0.750 175.349 176.000 0.165 0.000 0.992 134 Q CA -0.309 55.558 55.803 0.107 0.000 0.747 134 Q CB 1.202 29.982 28.738 0.070 0.000 1.262 134 Q HN 0.431 nan 8.270 nan 0.000 0.452 135 G N 2.965 111.873 108.800 0.181 0.000 2.650 135 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.686 135 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.686 135 G C -1.549 173.519 174.900 0.281 0.000 1.205 135 G CA -0.330 44.925 45.100 0.258 0.000 0.781 135 G HN 0.736 nan 8.290 nan 0.000 0.648 136 K N -0.409 120.121 120.400 0.217 0.000 2.579 136 K HA 0.779 5.099 4.320 -0.000 0.000 0.284 136 K C -0.757 175.831 176.600 -0.021 0.000 0.990 136 K CA -1.083 55.175 56.287 -0.048 0.000 0.880 136 K CB 1.985 34.391 32.500 -0.157 0.000 1.488 136 K HN 1.574 nan 8.250 nan 0.000 0.425 137 W N 0.370 121.526 121.300 -0.240 0.000 3.118 137 W HA 0.618 5.278 4.660 -0.000 0.000 0.328 137 W C -1.607 174.870 176.519 -0.070 0.000 1.239 137 W CA -0.700 56.516 57.345 -0.215 0.000 1.176 137 W CB 1.355 30.504 29.460 -0.518 0.000 1.433 137 W HN 0.760 nan 8.180 nan 0.000 0.562 138 E N 0.897 121.390 120.200 0.488 0.000 2.222 138 E HA 0.689 5.039 4.350 -0.000 0.000 0.267 138 E C -0.427 176.428 176.600 0.425 0.000 0.884 138 E CA -0.318 56.344 56.400 0.436 0.000 0.764 138 E CB 2.080 31.938 29.700 0.263 0.000 1.169 138 E HN 0.813 nan 8.360 nan 0.000 0.413 139 G N 2.346 111.388 108.800 0.404 0.000 2.749 139 G HA2 0.479 4.439 3.960 -0.000 0.000 0.300 139 G HA3 0.479 4.439 3.960 -0.000 0.000 0.300 139 G C -1.273 173.730 174.900 0.172 0.000 1.352 139 G CA -0.744 44.492 45.100 0.226 0.000 0.789 139 G HN 0.478 nan 8.290 nan 0.000 0.509 140 E N -0.014 120.253 120.200 0.112 0.000 2.199 140 E HA 0.429 4.779 4.350 -0.000 0.000 0.265 140 E C -0.562 176.114 176.600 0.127 0.000 0.882 140 E CA -0.505 55.962 56.400 0.113 0.000 0.759 140 E CB 2.582 32.337 29.700 0.091 0.000 1.148 140 E HN 0.249 nan 8.360 nan 0.000 0.412 141 L N 2.195 123.498 121.223 0.132 0.000 2.417 141 L HA 0.624 4.963 4.340 -0.000 0.000 0.268 141 L C 0.720 177.678 176.870 0.147 0.000 1.158 141 L CA 0.029 54.948 54.840 0.132 0.000 0.819 141 L CB 0.853 42.980 42.059 0.113 0.000 1.112 141 L HN 0.709 nan 8.230 nan 0.000 0.458 142 G N 0.453 109.347 108.800 0.157 0.000 2.548 142 G HA2 0.580 4.540 3.960 -0.000 0.000 0.301 142 G HA3 0.580 4.540 3.960 -0.000 0.000 0.301 142 G C -1.281 173.695 174.900 0.127 0.000 1.349 142 G CA -0.062 45.119 45.100 0.134 0.000 0.792 142 G HN 0.590 nan 8.290 nan 0.000 0.481 143 T N -2.053 112.547 114.554 0.076 0.000 2.906 143 T HA 0.782 5.132 4.350 -0.000 0.000 0.295 143 T C -1.541 173.250 174.700 0.152 0.000 1.075 143 T CA -0.608 61.556 62.100 0.108 0.000 1.005 143 T CB 2.971 71.872 68.868 0.055 0.000 1.136 143 T HN 0.680 nan 8.240 nan 0.000 0.498 144 D N -0.138 120.364 120.400 0.171 0.000 2.692 144 D HA 0.328 4.968 4.640 -0.000 0.000 0.290 144 D C -1.032 175.357 176.300 0.148 0.000 1.281 144 D CA -0.631 53.483 54.000 0.189 0.000 0.804 144 D CB 1.826 42.794 40.800 0.280 0.000 1.331 144 D HN 0.683 nan 8.370 nan 0.000 0.432 145 L N 1.103 122.404 121.223 0.130 0.000 2.331 145 L HA 0.502 4.842 4.340 -0.000 0.000 0.278 145 L C -0.170 176.773 176.870 0.121 0.000 1.106 145 L CA -0.577 54.328 54.840 0.108 0.000 0.824 145 L CB 1.174 43.283 42.059 0.084 0.000 1.142 145 L HN 0.082 nan 8.230 nan 0.000 0.443 146 V N 2.096 122.096 119.914 0.143 0.000 2.735 146 V HA 0.588 4.708 4.120 -0.000 0.000 0.310 146 V C -0.271 175.901 176.094 0.130 0.000 1.061 146 V CA -0.443 61.953 62.300 0.159 0.000 0.913 146 V CB 2.140 34.129 31.823 0.277 0.000 1.005 146 V HN 0.857 nan 8.190 nan 0.000 0.428 147 S N 3.398 119.143 115.700 0.075 0.000 2.627 147 S HA 0.742 5.212 4.470 -0.000 0.000 0.283 147 S C -0.886 173.721 174.600 0.013 0.000 1.127 147 S CA -0.599 57.634 58.200 0.054 0.000 0.863 147 S CB 2.056 65.275 63.200 0.032 0.000 1.121 147 S HN 0.555 nan 8.310 nan 0.000 0.479 148 I N 2.428 123.006 120.570 0.013 0.000 2.437 148 I HA 0.278 4.448 4.170 -0.000 0.000 0.279 148 I C -2.073 174.029 176.117 -0.025 0.000 1.028 148 I CA -2.202 59.093 61.300 -0.008 0.000 1.142 148 I CB 1.880 39.884 38.000 0.007 0.000 1.266 148 I HN 0.385 nan 8.210 nan 0.000 0.461 149 P HA -0.201 nan 4.420 nan 0.000 0.217 149 P C 0.491 177.579 177.300 -0.354 0.000 1.158 149 P CA 1.612 64.572 63.100 -0.233 0.000 0.887 149 P CB 0.045 31.567 31.700 -0.295 0.000 0.792 150 H N -1.253 117.842 119.070 0.041 0.000 2.499 150 H HA 0.532 5.087 4.556 -0.000 0.000 0.262 150 H C 0.944 176.304 175.328 0.053 0.000 1.363 150 H CA 0.069 56.145 56.048 0.047 0.000 1.072 150 H CB -0.088 29.700 29.762 0.044 0.000 1.602 150 H HN 0.126 nan 8.280 nan 0.000 0.526 151 G N 0.717 109.577 108.800 0.100 0.000 2.976 151 G HA2 0.346 4.306 3.960 -0.000 0.000 0.276 151 G HA3 0.346 4.306 3.960 -0.000 0.000 0.276 151 G C -2.764 172.193 174.900 0.094 0.000 1.207 151 G CA -1.229 43.932 45.100 0.101 0.000 0.803 151 G HN -0.034 nan 8.290 nan 0.000 0.572 152 P HA 0.177 nan 4.420 nan 0.000 0.269 152 P C -0.508 176.826 177.300 0.058 0.000 1.215 152 P CA -0.211 62.940 63.100 0.085 0.000 0.780 152 P CB 0.564 32.305 31.700 0.069 0.000 0.898 153 N N 1.829 120.561 118.700 0.053 0.000 3.254 153 N HA 0.210 4.950 4.740 -0.000 0.000 0.308 153 N C -0.750 174.778 175.510 0.030 0.000 1.281 153 N CA -0.224 52.847 53.050 0.035 0.000 1.212 153 N CB -0.758 37.748 38.487 0.032 0.000 1.478 153 N HN 0.147 nan 8.380 nan 0.000 0.548 154 V N -2.105 117.825 119.914 0.027 0.000 3.130 154 V HA 0.734 4.854 4.120 -0.000 0.000 0.310 154 V C -0.099 176.008 176.094 0.021 0.000 1.158 154 V CA -0.798 61.513 62.300 0.019 0.000 1.029 154 V CB 1.823 33.649 31.823 0.004 0.000 1.057 154 V HN 0.078 nan 8.190 nan 0.000 0.436 155 T N 1.431 115.994 114.554 0.016 0.000 2.848 155 T HA 0.737 5.087 4.350 -0.000 0.000 0.285 155 T C -0.806 173.900 174.700 0.010 0.000 0.995 155 T CA -0.363 61.754 62.100 0.027 0.000 0.970 155 T CB 1.598 70.484 68.868 0.030 0.000 0.976 155 T HN 0.787 nan 8.240 nan 0.000 0.441 156 V N 2.941 122.869 119.914 0.023 0.000 2.769 156 V HA 0.574 4.694 4.120 -0.000 0.000 0.312 156 V C 0.034 176.147 176.094 0.032 0.000 1.061 156 V CA -1.161 61.126 62.300 -0.021 0.000 0.931 156 V CB 2.128 33.868 31.823 -0.138 0.000 1.010 156 V HN 0.734 nan 8.190 nan 0.000 0.433 157 R N 2.509 123.014 120.500 0.009 0.000 2.202 157 R HA 0.729 5.069 4.340 -0.000 0.000 0.334 157 R C -0.430 175.902 176.300 0.052 0.000 1.036 157 R CA 0.030 56.158 56.100 0.047 0.000 0.878 157 R CB 0.844 31.162 30.300 0.029 0.000 1.067 157 R HN 0.937 nan 8.270 nan 0.000 0.457 158 A N 3.957 126.858 122.820 0.134 0.000 2.479 158 A HA 0.458 4.778 4.320 -0.000 0.000 0.296 158 A C -1.050 176.667 177.584 0.221 0.000 1.121 158 A CA -1.073 51.072 52.037 0.180 0.000 0.743 158 A CB 1.299 20.496 19.000 0.328 0.000 1.323 158 A HN 0.760 nan 8.150 nan 0.000 0.415 159 N N 0.256 119.090 118.700 0.223 0.000 2.518 159 N HA 0.435 5.175 4.740 -0.000 0.000 0.266 159 N C -0.959 174.696 175.510 0.241 0.000 1.196 159 N CA 0.565 53.734 53.050 0.198 0.000 0.947 159 N CB 0.708 39.297 38.487 0.170 0.000 1.098 159 N HN 0.504 nan 8.380 nan 0.000 0.450 160 I N 0.803 121.449 120.570 0.127 0.000 2.534 160 I HA 0.294 4.464 4.170 -0.000 0.000 0.288 160 I C -0.434 175.668 176.117 -0.025 0.000 1.077 160 I CA -0.978 60.289 61.300 -0.055 0.000 1.051 160 I CB 1.954 39.865 38.000 -0.149 0.000 1.234 160 I HN 0.369 nan 8.210 nan 0.000 0.425 161 A N 5.071 127.812 122.820 -0.132 0.000 2.279 161 A HA 0.754 5.074 4.320 -0.000 0.000 0.306 161 A C 0.280 177.724 177.584 -0.234 0.000 1.300 161 A CA -0.419 51.548 52.037 -0.118 0.000 0.925 161 A CB 0.479 19.389 19.000 -0.150 0.000 1.152 161 A HN 0.801 nan 8.150 nan 0.000 0.544 162 A N 4.125 126.911 122.820 -0.056 0.000 2.437 162 A HA 0.514 4.834 4.320 -0.000 0.000 0.303 162 A C 0.147 177.680 177.584 -0.085 0.000 1.324 162 A CA -0.297 51.730 52.037 -0.017 0.000 0.983 162 A CB -0.526 18.507 19.000 0.056 0.000 1.142 162 A HN 0.775 nan 8.150 nan 0.000 0.541 163 I N 3.419 123.883 120.570 -0.176 0.000 2.581 163 I HA 0.020 4.190 4.170 -0.000 0.000 0.285 163 I C 1.602 177.723 176.117 0.008 0.000 1.129 163 I CA 0.472 61.690 61.300 -0.137 0.000 1.397 163 I CB 0.926 38.792 38.000 -0.225 0.000 1.399 163 I HN 0.838 nan 8.210 nan 0.000 0.537 164 T N 1.163 115.748 114.554 0.051 0.000 2.990 164 T HA 0.288 4.638 4.350 -0.000 0.000 0.249 164 T C 0.504 175.253 174.700 0.082 0.000 1.039 164 T CA -0.091 62.033 62.100 0.040 0.000 1.036 164 T CB 0.299 69.185 68.868 0.030 0.000 0.994 164 T HN 0.549 nan 8.240 nan 0.000 0.489 165 E N 0.859 121.142 120.200 0.139 0.000 2.356 165 E HA 0.614 4.964 4.350 -0.000 0.000 0.275 165 E C -1.418 175.316 176.600 0.223 0.000 0.904 165 E CA -0.834 55.663 56.400 0.162 0.000 0.757 165 E CB 2.472 32.247 29.700 0.124 0.000 1.232 165 E HN 0.400 nan 8.360 nan 0.000 0.442 166 S N 1.175 117.020 115.700 0.241 0.000 2.570 166 S HA 0.565 5.035 4.470 -0.000 0.000 0.270 166 S C -1.671 173.070 174.600 0.236 0.000 1.149 166 S CA -1.013 57.335 58.200 0.248 0.000 0.837 166 S CB 2.149 65.492 63.200 0.237 0.000 1.124 166 S HN 0.435 nan 8.310 nan 0.000 0.465 167 D N 0.654 121.186 120.400 0.221 0.000 2.476 167 D HA 0.338 4.978 4.640 -0.000 0.000 0.251 167 D C -0.709 175.718 176.300 0.212 0.000 1.291 167 D CA -0.328 53.787 54.000 0.191 0.000 0.939 167 D CB 0.657 41.547 40.800 0.150 0.000 1.221 167 D HN 0.741 nan 8.370 nan 0.000 0.567 168 K N 2.157 122.688 120.400 0.218 0.000 3.069 168 K HA -0.249 4.071 4.320 -0.000 0.000 0.267 168 K C 0.285 177.030 176.600 0.242 0.000 1.082 168 K CA 0.501 56.916 56.287 0.214 0.000 0.782 168 K CB -1.416 31.184 32.500 0.167 0.000 1.230 168 K HN 0.411 nan 8.250 nan 0.000 0.488 169 F N 0.306 120.292 119.950 0.059 0.000 2.289 169 F HA 0.247 4.774 4.527 -0.000 0.000 0.280 169 F C 0.778 176.540 175.800 -0.064 0.000 1.045 169 F CA 0.143 58.126 58.000 -0.029 0.000 1.236 169 F CB 0.195 39.091 39.000 -0.173 0.000 1.116 169 F HN -0.042 nan 8.300 nan 0.000 0.550 170 F N 1.795 121.724 119.950 -0.035 0.000 2.496 170 F HA 0.256 4.783 4.527 -0.000 0.000 0.344 170 F C 0.073 175.787 175.800 -0.143 0.000 1.155 170 F CA -0.060 57.730 58.000 -0.351 0.000 1.302 170 F CB 0.235 39.011 39.000 -0.372 0.000 1.159 170 F HN -0.245 nan 8.300 nan 0.000 0.595 171 I N 2.012 122.421 120.570 -0.269 0.000 2.406 171 I HA 0.143 4.313 4.170 -0.000 0.000 0.290 171 I C -0.123 175.708 176.117 -0.476 0.000 0.999 171 I CA -0.636 60.494 61.300 -0.283 0.000 1.124 171 I CB 1.513 39.299 38.000 -0.356 0.000 1.289 171 I HN 0.577 nan 8.210 nan 0.000 0.441 172 N N 4.660 122.846 118.700 -0.857 0.000 2.434 172 N HA 0.073 4.813 4.740 -0.000 0.000 0.268 172 N C 0.993 176.202 175.510 -0.502 0.000 1.256 172 N CA 0.947 53.361 53.050 -1.060 0.000 0.914 172 N CB 0.427 38.126 38.487 -1.312 0.000 1.088 172 N HN 1.010 nan 8.380 nan 0.000 0.478 173 G N 1.888 110.473 108.800 -0.358 0.000 2.143 173 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.249 173 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.249 173 G C 0.860 175.630 174.900 -0.217 0.000 0.981 173 G CA 0.560 45.522 45.100 -0.230 0.000 0.665 173 G HN 0.731 nan 8.290 nan 0.000 0.528 174 S N -0.319 115.175 115.700 -0.343 0.000 2.436 174 S HA 0.048 4.518 4.470 -0.000 0.000 0.228 174 S C 1.396 175.828 174.600 -0.280 0.000 1.014 174 S CA 1.293 59.281 58.200 -0.354 0.000 0.950 174 S CB -0.137 62.565 63.200 -0.830 0.000 0.784 174 S HN 1.571 nan 8.310 nan 0.000 0.504 175 N N 0.301 118.805 118.700 -0.327 0.000 2.948 175 N HA -0.117 4.623 4.740 -0.000 0.000 0.239 175 N C -0.389 174.838 175.510 -0.472 0.000 0.954 175 N CA 1.458 54.344 53.050 -0.274 0.000 0.941 175 N CB -1.828 36.578 38.487 -0.135 0.000 1.101 175 N HN 0.882 nan 8.380 nan 0.000 0.579 176 W N -0.455 120.566 121.300 -0.465 0.000 2.639 176 W HA 0.701 5.361 4.660 0.000 0.000 0.347 176 W C 0.123 176.527 176.519 -0.191 0.000 1.067 176 W CA -0.611 56.480 57.345 -0.424 0.000 1.218 176 W CB 0.560 29.815 29.460 -0.342 0.000 1.393 176 W HN -0.050 nan 8.180 nan 0.000 0.557 177 E N 1.170 121.519 120.200 0.248 0.000 2.630 177 E HA 0.350 4.699 4.350 -0.000 0.000 0.218 177 E C 0.507 177.372 176.600 0.442 0.000 0.977 177 E CA -0.028 56.478 56.400 0.177 0.000 1.038 177 E CB 1.430 31.098 29.700 -0.053 0.000 1.051 177 E HN 0.641 nan 8.360 nan 0.000 0.487 178 G N 0.132 109.248 108.800 0.527 0.000 2.606 178 G HA2 0.614 4.574 3.960 -0.000 0.000 0.300 178 G HA3 0.614 4.574 3.960 -0.000 0.000 0.300 178 G C -1.803 173.222 174.900 0.208 0.000 1.360 178 G CA -0.691 44.633 45.100 0.374 0.000 0.783 178 G HN 0.063 nan 8.290 nan 0.000 0.484 179 I N -0.494 120.182 120.570 0.177 0.000 2.647 179 I HA 0.671 4.841 4.170 -0.000 0.000 0.295 179 I C -1.621 174.612 176.117 0.192 0.000 1.078 179 I CA -1.232 60.111 61.300 0.071 0.000 1.048 179 I CB 2.190 40.309 38.000 0.199 0.000 1.239 179 I HN 0.447 nan 8.210 nan 0.000 0.421 180 L N 7.579 128.829 121.223 0.045 0.000 2.313 180 L HA 0.613 4.953 4.340 -0.000 0.000 0.273 180 L C 0.006 176.861 176.870 -0.025 0.000 1.028 180 L CA -0.089 54.741 54.840 -0.016 0.000 0.871 180 L CB 0.915 42.817 42.059 -0.263 0.000 1.242 180 L HN 0.632 nan 8.230 nan 0.000 0.434 181 G N 5.035 113.891 108.800 0.094 0.000 2.372 181 G HA2 0.335 4.295 3.960 -0.000 0.000 0.286 181 G HA3 0.335 4.295 3.960 -0.000 0.000 0.286 181 G C 0.521 175.438 174.900 0.029 0.000 1.153 181 G CA -0.347 44.805 45.100 0.088 0.000 0.985 181 G HN 0.730 nan 8.290 nan 0.000 0.429 182 L N 1.974 123.170 121.223 -0.046 0.000 2.592 182 L HA 0.235 4.575 4.340 -0.000 0.000 0.227 182 L C 1.943 178.812 176.870 -0.001 0.000 1.127 182 L CA -0.124 54.653 54.840 -0.106 0.000 0.884 182 L CB -0.124 41.678 42.059 -0.428 0.000 1.065 182 L HN 0.578 nan 8.230 nan 0.000 0.457 183 A N -0.866 121.940 122.820 -0.024 0.000 2.260 183 A HA 0.375 4.695 4.320 -0.000 0.000 0.278 183 A C -0.568 176.828 177.584 -0.313 0.000 1.269 183 A CA -0.193 51.672 52.037 -0.287 0.000 0.824 183 A CB 0.008 18.902 19.000 -0.176 0.000 1.238 183 A HN 0.092 nan 8.150 nan 0.000 0.507 184 Y N -1.574 118.631 120.300 -0.157 0.000 2.298 184 Y HA 0.396 4.946 4.550 -0.000 0.000 0.329 184 Y C 1.704 177.594 175.900 -0.015 0.000 1.293 184 Y CA 0.273 58.345 58.100 -0.047 0.000 1.388 184 Y CB 0.642 39.078 38.460 -0.039 0.000 1.309 184 Y HN 0.663 nan 8.280 nan 0.000 0.544 185 A N 0.524 123.462 122.820 0.197 0.000 1.978 185 A HA -0.250 4.070 4.320 -0.000 0.000 0.220 185 A C 2.015 179.649 177.584 0.083 0.000 1.170 185 A CA 1.950 54.056 52.037 0.115 0.000 0.636 185 A CB -0.813 18.250 19.000 0.105 0.000 0.810 185 A HN 0.961 nan 8.150 nan 0.000 0.448 186 E N 0.103 120.361 120.200 0.098 0.000 2.171 186 E HA -0.204 4.146 4.350 -0.000 0.000 0.197 186 E C 1.514 178.145 176.600 0.053 0.000 0.997 186 E CA 1.604 58.047 56.400 0.071 0.000 0.810 186 E CB -0.259 29.498 29.700 0.094 0.000 0.738 186 E HN 0.852 nan 8.360 nan 0.000 0.467 187 I N -2.547 118.029 120.570 0.010 0.000 3.904 187 I HA 0.390 4.560 4.170 -0.000 0.000 0.333 187 I C 0.474 176.556 176.117 -0.058 0.000 1.361 187 I CA -0.585 60.672 61.300 -0.072 0.000 1.116 187 I CB 0.438 38.254 38.000 -0.306 0.000 1.028 187 I HN -0.103 nan 8.210 nan 0.000 0.398 188 A N 1.978 124.794 122.820 -0.006 0.000 2.371 188 A HA 0.627 4.947 4.320 -0.000 0.000 0.257 188 A C 0.085 177.665 177.584 -0.008 0.000 1.089 188 A CA -0.359 51.685 52.037 0.013 0.000 0.794 188 A CB 0.428 19.461 19.000 0.056 0.000 1.029 188 A HN 0.334 nan 8.150 nan 0.000 0.488 189 R N 2.129 122.615 120.500 -0.024 0.000 2.604 189 R HA 0.387 4.727 4.340 -0.000 0.000 0.287 189 R C -2.129 174.182 176.300 0.018 0.000 0.970 189 R CA -2.444 53.628 56.100 -0.046 0.000 0.946 189 R CB 0.711 30.913 30.300 -0.162 0.000 1.127 189 R HN 0.539 nan 8.270 nan 0.000 0.473 190 P HA -0.103 nan 4.420 nan 0.000 0.221 190 P C -0.593 176.712 177.300 0.008 0.000 1.150 190 P CA 1.141 64.248 63.100 0.011 0.000 0.800 190 P CB 0.444 32.162 31.700 0.031 0.000 0.787 191 D N -2.212 118.199 120.400 0.018 0.000 2.713 191 D HA 0.060 4.700 4.640 -0.000 0.000 0.306 191 D C -0.135 176.181 176.300 0.027 0.000 1.299 191 D CA -0.623 53.388 54.000 0.017 0.000 0.823 191 D CB -0.446 40.365 40.800 0.017 0.000 1.353 191 D HN -0.295 nan 8.370 nan 0.000 0.447 192 D N -0.791 119.625 120.400 0.026 0.000 2.392 192 D HA -0.098 4.542 4.640 -0.000 0.000 0.228 192 D C 1.239 177.562 176.300 0.038 0.000 1.003 192 D CA 0.884 54.905 54.000 0.035 0.000 0.917 192 D CB -0.425 40.393 40.800 0.031 0.000 0.890 192 D HN 0.296 nan 8.370 nan 0.000 0.532 193 S N -0.693 115.027 115.700 0.034 0.000 2.527 193 S HA -0.003 4.467 4.470 -0.000 0.000 0.222 193 S C 0.822 175.448 174.600 0.043 0.000 0.985 193 S CA -0.569 57.651 58.200 0.034 0.000 0.921 193 S CB -0.431 62.785 63.200 0.027 0.000 0.772 193 S HN 0.218 nan 8.310 nan 0.000 0.529 194 L N 3.307 124.563 121.223 0.054 0.000 2.334 194 L HA 0.378 4.717 4.340 -0.000 0.000 0.286 194 L C 0.175 177.093 176.870 0.080 0.000 1.108 194 L CA -0.252 54.630 54.840 0.070 0.000 0.875 194 L CB 0.100 42.209 42.059 0.083 0.000 1.246 194 L HN 0.274 nan 8.230 nan 0.000 0.439 195 E N 6.262 126.504 120.200 0.071 0.000 2.493 195 E HA 0.045 4.395 4.350 -0.000 0.000 0.255 195 E C -2.124 174.533 176.600 0.095 0.000 0.999 195 E CA -1.274 55.167 56.400 0.069 0.000 0.934 195 E CB 0.535 30.260 29.700 0.041 0.000 0.940 195 E HN 0.427 nan 8.360 nan 0.000 0.473 196 P HA -0.038 nan 4.420 nan 0.000 0.272 196 P C -0.046 177.332 177.300 0.129 0.000 1.230 196 P CA -0.193 62.992 63.100 0.141 0.000 0.788 196 P CB 0.383 32.157 31.700 0.122 0.000 0.949 197 F N 1.764 121.735 119.950 0.036 0.000 2.065 197 F HA -0.244 4.283 4.527 -0.000 0.000 0.298 197 F C 1.989 177.755 175.800 -0.056 0.000 1.112 197 F CA 1.584 59.553 58.000 -0.051 0.000 1.212 197 F CB -0.766 38.100 39.000 -0.223 0.000 0.975 197 F HN 0.211 nan 8.300 nan 0.000 0.476 198 F N 1.352 121.231 119.950 -0.118 0.000 2.202 198 F HA -0.187 4.340 4.527 -0.000 0.000 0.301 198 F C 1.986 177.670 175.800 -0.194 0.000 1.082 198 F CA 2.178 60.063 58.000 -0.192 0.000 1.313 198 F CB -0.689 38.282 39.000 -0.049 0.000 1.024 198 F HN 0.043 nan 8.300 nan 0.000 0.495 199 D N -1.161 119.234 120.400 -0.008 0.000 2.117 199 D HA -0.157 4.483 4.640 -0.000 0.000 0.198 199 D C 2.367 178.568 176.300 -0.166 0.000 0.982 199 D CA 1.577 55.562 54.000 -0.024 0.000 0.828 199 D CB -0.150 40.681 40.800 0.052 0.000 0.967 199 D HN 0.143 nan 8.370 nan 0.000 0.464 200 S N 0.193 115.746 115.700 -0.244 0.000 2.368 200 S HA -0.106 4.363 4.470 -0.000 0.000 0.224 200 S C 1.770 176.134 174.600 -0.393 0.000 1.029 200 S CA 0.303 58.339 58.200 -0.273 0.000 0.988 200 S CB -0.246 62.797 63.200 -0.262 0.000 0.838 200 S HN 0.179 nan 8.310 nan 0.000 0.462 201 L N 2.002 122.833 121.223 -0.653 0.000 1.989 201 L HA -0.068 4.272 4.340 -0.000 0.000 0.211 201 L C 2.192 178.780 176.870 -0.471 0.000 1.071 201 L CA 1.723 56.160 54.840 -0.670 0.000 0.749 201 L CB -0.748 40.724 42.059 -0.978 0.000 0.890 201 L HN 0.133 nan 8.230 nan 0.000 0.431 202 V N -0.170 119.457 119.914 -0.478 0.000 2.358 202 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 202 V C 2.644 178.617 176.094 -0.202 0.000 1.047 202 V CA 2.088 64.212 62.300 -0.294 0.000 1.035 202 V CB -0.705 31.008 31.823 -0.183 0.000 0.658 202 V HN 0.541 nan 8.190 nan 0.000 0.452 203 K N -0.188 120.103 120.400 -0.182 0.000 2.097 203 K HA -0.195 4.125 4.320 -0.000 0.000 0.205 203 K C 2.094 178.599 176.600 -0.158 0.000 1.050 203 K CA 1.568 57.771 56.287 -0.139 0.000 0.938 203 K CB -0.044 32.394 32.500 -0.103 0.000 0.718 203 K HN 0.513 nan 8.250 nan 0.000 0.442 204 Q N -0.026 119.670 119.800 -0.175 0.000 2.424 204 Q HA 0.001 4.341 4.340 -0.000 0.000 0.204 204 Q C 0.436 176.344 176.000 -0.152 0.000 0.933 204 Q CA 0.832 56.546 55.803 -0.149 0.000 0.929 204 Q CB 0.873 29.531 28.738 -0.133 0.000 1.037 204 Q HN 0.401 nan 8.270 nan 0.000 0.511 205 T N -4.136 110.306 114.554 -0.186 0.000 2.742 205 T HA 0.286 4.636 4.350 -0.000 0.000 0.282 205 T C -0.099 174.469 174.700 -0.221 0.000 1.025 205 T CA -0.771 61.248 62.100 -0.135 0.000 1.020 205 T CB 0.895 69.718 68.868 -0.075 0.000 1.317 205 T HN 0.006 nan 8.240 nan 0.000 0.538 206 H N -0.967 118.081 119.070 -0.036 0.000 2.520 206 H HA 0.494 5.050 4.556 -0.000 0.000 0.284 206 H C 0.233 175.558 175.328 -0.005 0.000 1.037 206 H CA -0.220 55.818 56.048 -0.016 0.000 1.168 206 H CB -0.089 29.674 29.762 0.000 0.000 1.497 206 H HN 0.290 nan 8.280 nan 0.000 0.547 207 V N 3.128 123.067 119.914 0.042 0.000 2.540 207 V HA 0.010 4.130 4.120 -0.000 0.000 0.297 207 V C -1.757 174.363 176.094 0.044 0.000 1.024 207 V CA -1.327 60.995 62.300 0.036 0.000 1.105 207 V CB 0.529 32.325 31.823 -0.044 0.000 0.938 207 V HN 0.217 nan 8.190 nan 0.000 0.482 208 P HA 0.016 nan 4.420 nan 0.000 0.267 208 P C -0.044 177.361 177.300 0.176 0.000 1.200 208 P CA -0.120 63.053 63.100 0.121 0.000 0.772 208 P CB 0.260 32.039 31.700 0.132 0.000 0.855 209 N N 3.196 122.008 118.700 0.185 0.000 2.971 209 N HA 0.194 4.934 4.740 -0.000 0.000 0.294 209 N C -0.889 174.813 175.510 0.318 0.000 1.210 209 N CA 0.301 53.539 53.050 0.313 0.000 1.157 209 N CB -1.155 37.470 38.487 0.230 0.000 1.450 209 N HN 0.345 nan 8.380 nan 0.000 0.527 210 L N 1.488 122.940 121.223 0.383 0.000 2.672 210 L HA 0.560 4.900 4.340 -0.000 0.000 0.256 210 L C -1.911 175.079 176.870 0.201 0.000 0.946 210 L CA -0.920 54.007 54.840 0.144 0.000 0.889 210 L CB 0.954 43.045 42.059 0.053 0.000 1.441 210 L HN 0.142 nan 8.230 nan 0.000 0.418 211 F N 1.215 121.101 119.950 -0.107 0.000 2.645 211 F HA 0.910 5.437 4.527 -0.000 0.000 0.310 211 F C -1.059 174.678 175.800 -0.105 0.000 1.102 211 F CA -0.391 57.537 58.000 -0.120 0.000 0.952 211 F CB 1.753 40.607 39.000 -0.244 0.000 1.326 211 F HN 0.506 nan 8.300 nan 0.000 0.456 212 S N 2.161 117.899 115.700 0.063 0.000 2.548 212 S HA 0.862 5.332 4.470 -0.000 0.000 0.286 212 S C -1.537 173.144 174.600 0.136 0.000 1.098 212 S CA -0.839 57.311 58.200 -0.084 0.000 0.930 212 S CB 1.912 64.921 63.200 -0.318 0.000 1.070 212 S HN 0.863 nan 8.310 nan 0.000 0.480 213 L N 1.866 123.148 121.223 0.098 0.000 2.381 213 L HA 0.563 4.903 4.340 -0.000 0.000 0.274 213 L C -0.411 176.590 176.870 0.220 0.000 0.988 213 L CA -0.416 54.524 54.840 0.166 0.000 0.824 213 L CB 2.053 44.201 42.059 0.147 0.000 1.263 213 L HN 0.781 nan 8.230 nan 0.000 0.410 214 Q N 4.845 124.765 119.800 0.199 0.000 2.413 214 Q HA 0.492 4.832 4.340 -0.000 0.000 0.258 214 Q C -1.651 174.307 176.000 -0.069 0.000 1.037 214 Q CA -0.547 55.340 55.803 0.140 0.000 0.764 214 Q CB 1.248 30.024 28.738 0.063 0.000 1.217 214 Q HN 0.623 nan 8.270 nan 0.000 0.490 215 L N 3.455 124.576 121.223 -0.169 0.000 2.275 215 L HA 0.486 4.826 4.340 -0.000 0.000 0.288 215 L C -0.660 176.020 176.870 -0.317 0.000 1.046 215 L CA -0.866 53.671 54.840 -0.504 0.000 0.805 215 L CB 1.332 42.974 42.059 -0.696 0.000 1.193 215 L HN 0.668 nan 8.230 nan 0.000 0.426 216 c N 3.103 121.555 118.600 -0.248 0.000 2.239 216 c HA 0.520 5.090 4.570 -0.000 0.000 0.323 216 c C 1.032 175.154 174.090 0.053 0.000 1.205 216 c CA -0.946 55.349 56.329 -0.057 0.000 1.584 216 c CB 0.183 42.674 42.510 -0.032 0.000 2.201 216 c HN 0.923 nan 8.230 nan 0.000 0.475 217 G N 1.843 110.663 108.800 0.034 0.000 2.390 217 G HA2 0.461 4.421 3.960 -0.000 0.000 0.270 217 G HA3 0.461 4.421 3.960 -0.000 0.000 0.270 217 G C 0.797 175.637 174.900 -0.099 0.000 1.211 217 G CA 0.217 45.337 45.100 0.032 0.000 0.842 217 G HN 0.973 nan 8.290 nan 0.000 0.519 218 A N 1.232 123.912 122.820 -0.234 0.000 2.014 218 A HA 0.392 4.711 4.320 -0.000 0.000 0.218 218 A C 2.181 179.411 177.584 -0.589 0.000 1.163 218 A CA 1.764 53.481 52.037 -0.533 0.000 0.652 218 A CB -0.469 17.970 19.000 -0.935 0.000 0.808 218 A HN 2.277 nan 8.150 nan 0.000 0.449 219 G N -2.574 106.028 108.800 -0.329 0.000 2.194 219 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.236 219 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.236 219 G C 0.127 175.124 174.900 0.161 0.000 0.987 219 G CA 0.375 45.451 45.100 -0.041 0.000 0.635 219 G HN 1.397 nan 8.290 nan 0.000 0.520 220 F N -1.734 118.261 119.950 0.074 0.000 2.711 220 F HA 0.817 5.344 4.527 -0.000 0.000 0.313 220 F C -2.909 172.900 175.800 0.015 0.000 1.141 220 F CA -3.067 54.961 58.000 0.047 0.000 0.941 220 F CB 0.135 39.156 39.000 0.036 0.000 1.349 220 F HN -0.054 nan 8.300 nan 0.000 0.464 221 P HA 0.390 nan 4.420 nan 0.000 0.271 221 P C -1.142 176.230 177.300 0.121 0.000 1.218 221 P CA -0.093 63.051 63.100 0.072 0.000 0.780 221 P CB 0.755 32.485 31.700 0.050 0.000 0.901 222 L N 2.882 124.123 121.223 0.030 0.000 2.325 222 L HA 0.381 4.721 4.340 -0.000 0.000 0.281 222 L C 0.703 177.589 176.870 0.027 0.000 1.004 222 L CA -0.938 53.928 54.840 0.044 0.000 0.823 222 L CB 1.408 43.456 42.059 -0.018 0.000 1.236 222 L HN 0.422 nan 8.230 nan 0.000 0.415 223 N N 1.491 120.214 118.700 0.038 0.000 2.322 223 N HA 0.009 4.749 4.740 -0.000 0.000 0.270 223 N C 0.682 176.195 175.510 0.005 0.000 1.286 223 N CA -0.408 52.651 53.050 0.015 0.000 0.948 223 N CB 0.372 38.868 38.487 0.015 0.000 1.164 223 N HN 0.619 nan 8.380 nan 0.000 0.551 224 Q N -0.636 119.159 119.800 -0.007 0.000 2.062 224 Q HA -0.272 4.068 4.340 -0.000 0.000 0.209 224 Q C 1.638 177.637 176.000 -0.002 0.000 0.996 224 Q CA 2.980 58.775 55.803 -0.014 0.000 0.859 224 Q CB -0.310 28.412 28.738 -0.026 0.000 0.920 224 Q HN 0.826 nan 8.270 nan 0.000 0.415 225 S N -0.590 115.111 115.700 0.002 0.000 2.371 225 S HA -0.139 4.330 4.470 -0.000 0.000 0.224 225 S C 1.646 176.258 174.600 0.020 0.000 1.029 225 S CA 1.081 59.286 58.200 0.008 0.000 0.978 225 S CB -0.314 62.888 63.200 0.005 0.000 0.833 225 S HN 0.432 nan 8.310 nan 0.000 0.466 226 E N 0.798 121.013 120.200 0.026 0.000 2.058 226 E HA -0.096 4.254 4.350 -0.000 0.000 0.194 226 E C 2.161 178.779 176.600 0.031 0.000 0.997 226 E CA 1.265 57.688 56.400 0.038 0.000 0.801 226 E CB -0.446 29.290 29.700 0.061 0.000 0.746 226 E HN 0.367 nan 8.360 nan 0.000 0.450 227 V N 1.106 121.033 119.914 0.022 0.000 2.594 227 V HA -0.193 3.927 4.120 -0.000 0.000 0.253 227 V C 1.822 177.941 176.094 0.041 0.000 1.069 227 V CA 1.365 63.675 62.300 0.015 0.000 1.082 227 V CB -0.174 31.652 31.823 0.006 0.000 0.680 227 V HN 0.246 nan 8.190 nan 0.000 0.469 228 L N -0.347 120.907 121.223 0.051 0.000 2.341 228 L HA 0.126 4.466 4.340 -0.000 0.000 0.214 228 L C 2.353 179.257 176.870 0.057 0.000 1.115 228 L CA 1.125 56.011 54.840 0.076 0.000 0.820 228 L CB -0.446 41.648 42.059 0.059 0.000 0.944 228 L HN 0.398 nan 8.230 nan 0.000 0.452 229 A N -1.643 121.198 122.820 0.036 0.000 2.252 229 A HA 0.108 4.428 4.320 -0.000 0.000 0.213 229 A C 1.188 178.783 177.584 0.019 0.000 1.188 229 A CA 0.003 52.056 52.037 0.027 0.000 0.863 229 A CB 0.142 19.157 19.000 0.025 0.000 0.893 229 A HN 0.203 nan 8.150 nan 0.000 0.495 230 S N -0.033 115.677 115.700 0.016 0.000 2.584 230 S HA 0.445 4.915 4.470 -0.000 0.000 0.273 230 S C -0.152 174.442 174.600 -0.011 0.000 1.311 230 S CA -0.328 57.876 58.200 0.008 0.000 1.034 230 S CB 0.841 64.045 63.200 0.006 0.000 0.939 230 S HN 0.200 nan 8.310 nan 0.000 0.513 231 V N 4.813 124.720 119.914 -0.011 0.000 2.455 231 V HA 0.353 4.473 4.120 -0.000 0.000 0.273 231 V C 1.435 177.526 176.094 -0.005 0.000 1.045 231 V CA 0.403 62.689 62.300 -0.023 0.000 0.976 231 V CB 0.878 32.687 31.823 -0.023 0.000 0.993 231 V HN 1.113 nan 8.190 nan 0.000 0.475 232 G N 2.965 111.768 108.800 0.005 0.000 2.939 232 G HA2 0.548 4.508 3.960 -0.000 0.000 0.210 232 G HA3 0.548 4.508 3.960 -0.000 0.000 0.210 232 G C 0.557 175.505 174.900 0.079 0.000 1.160 232 G CA 0.614 45.787 45.100 0.121 0.000 0.770 232 G HN 1.254 nan 8.290 nan 0.000 0.543 233 G N -1.135 107.660 108.800 -0.008 0.000 2.339 233 G HA2 0.380 4.340 3.960 -0.000 0.000 0.275 233 G HA3 0.380 4.340 3.960 -0.000 0.000 0.275 233 G C -1.270 173.607 174.900 -0.038 0.000 1.323 233 G CA -0.102 44.964 45.100 -0.056 0.000 0.927 233 G HN 0.655 nan 8.290 nan 0.000 0.486 234 S N -0.484 115.202 115.700 -0.023 0.000 2.541 234 S HA 0.725 5.195 4.470 -0.000 0.000 0.280 234 S C -0.511 174.120 174.600 0.052 0.000 1.112 234 S CA -0.429 57.782 58.200 0.017 0.000 0.925 234 S CB 1.760 64.979 63.200 0.031 0.000 1.067 234 S HN 0.972 nan 8.310 nan 0.000 0.479 235 M N 4.257 123.889 119.600 0.053 0.000 2.046 235 M HA 0.495 4.975 4.480 -0.000 0.000 0.309 235 M C -1.852 174.497 176.300 0.081 0.000 0.935 235 M CA -0.653 54.688 55.300 0.068 0.000 0.915 235 M CB 0.277 32.881 32.600 0.006 0.000 1.474 235 M HN 0.445 nan 8.290 nan 0.000 0.415 236 I N 6.662 127.292 120.570 0.100 0.000 2.297 236 I HA 0.293 4.463 4.170 -0.000 0.000 0.291 236 I C -0.200 175.924 176.117 0.012 0.000 1.033 236 I CA -0.391 60.911 61.300 0.005 0.000 1.253 236 I CB 0.482 38.441 38.000 -0.069 0.000 1.396 236 I HN 0.747 nan 8.210 nan 0.000 0.476 237 I N 5.467 126.055 120.570 0.031 0.000 2.312 237 I HA 0.370 4.540 4.170 -0.000 0.000 0.291 237 I C 1.138 177.298 176.117 0.071 0.000 1.031 237 I CA 0.073 61.462 61.300 0.149 0.000 1.293 237 I CB 1.063 39.170 38.000 0.178 0.000 1.403 237 I HN 0.874 nan 8.210 nan 0.000 0.484 238 G N 3.932 112.819 108.800 0.145 0.000 2.141 238 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.231 238 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.231 238 G C 0.172 175.049 174.900 -0.040 0.000 0.984 238 G CA -0.233 44.927 45.100 0.101 0.000 0.660 238 G HN 1.158 nan 8.290 nan 0.000 0.525 239 G N -1.274 107.381 108.800 -0.242 0.000 2.489 239 G HA2 0.614 4.574 3.960 -0.000 0.000 0.305 239 G HA3 0.614 4.574 3.960 -0.000 0.000 0.305 239 G C -1.546 173.207 174.900 -0.246 0.000 1.311 239 G CA -0.459 44.450 45.100 -0.318 0.000 0.813 239 G HN 0.774 nan 8.290 nan 0.000 0.480 240 I N 1.126 121.713 120.570 0.028 0.000 2.447 240 I HA 0.307 4.477 4.170 -0.000 0.000 0.287 240 I C -1.317 175.104 176.117 0.506 0.000 1.023 240 I CA -0.651 60.819 61.300 0.284 0.000 1.083 240 I CB 2.197 40.396 38.000 0.333 0.000 1.245 240 I HN 0.358 nan 8.210 nan 0.000 0.434 241 D N 5.570 126.285 120.400 0.526 0.000 2.329 241 D HA 0.198 4.838 4.640 -0.000 0.000 0.232 241 D C 0.902 177.458 176.300 0.427 0.000 1.088 241 D CA -0.188 54.079 54.000 0.445 0.000 0.835 241 D CB 0.870 41.857 40.800 0.312 0.000 1.078 241 D HN 0.594 nan 8.370 nan 0.000 0.495 242 H N 1.321 120.504 119.070 0.190 0.000 2.518 242 H HA -0.100 4.456 4.556 -0.000 0.000 0.289 242 H C 1.923 177.090 175.328 -0.268 0.000 1.051 242 H CA 0.862 56.880 56.048 -0.050 0.000 1.280 242 H CB 0.584 30.303 29.762 -0.071 0.000 1.380 242 H HN 0.349 nan 8.280 nan 0.000 0.566 243 S N 0.680 116.372 115.700 -0.013 0.000 2.522 243 S HA -0.012 4.458 4.470 -0.000 0.000 0.227 243 S C 1.724 176.241 174.600 -0.138 0.000 0.986 243 S CA 0.246 58.395 58.200 -0.085 0.000 0.929 243 S CB -0.260 62.918 63.200 -0.037 0.000 0.769 243 S HN 0.344 nan 8.310 nan 0.000 0.529 244 L N 0.386 121.491 121.223 -0.197 0.000 2.591 244 L HA 0.310 4.649 4.340 -0.000 0.000 0.228 244 L C 0.435 177.191 176.870 -0.190 0.000 1.133 244 L CA -0.163 54.490 54.840 -0.311 0.000 0.880 244 L CB -0.469 41.160 42.059 -0.717 0.000 1.033 244 L HN 0.588 nan 8.230 nan 0.000 0.450 245 Y N -2.352 117.822 120.300 -0.210 0.000 2.655 245 Y HA 0.682 5.232 4.550 -0.000 0.000 0.336 245 Y C -0.426 175.464 175.900 -0.017 0.000 1.154 245 Y CA -1.538 56.527 58.100 -0.057 0.000 1.055 245 Y CB 0.948 39.451 38.460 0.072 0.000 1.295 245 Y HN -0.103 nan 8.280 nan 0.000 0.465 246 T N -0.954 113.670 114.554 0.115 0.000 2.916 246 T HA 0.795 5.145 4.350 -0.000 0.000 0.292 246 T C 0.332 175.127 174.700 0.159 0.000 1.055 246 T CA -0.297 61.809 62.100 0.009 0.000 1.009 246 T CB 1.097 69.977 68.868 0.019 0.000 1.118 246 T HN 2.327 nan 8.240 nan 0.000 0.497 247 G N 1.432 110.282 108.800 0.084 0.000 2.645 247 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.239 247 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.239 247 G C -0.231 174.785 174.900 0.194 0.000 1.331 247 G CA -0.310 44.867 45.100 0.130 0.000 0.890 247 G HN 1.241 nan 8.290 nan 0.000 0.572 248 S N -0.719 115.073 115.700 0.153 0.000 2.617 248 S HA 0.668 5.138 4.470 -0.000 0.000 0.283 248 S C 0.404 174.990 174.600 -0.023 0.000 1.189 248 S CA -0.550 57.677 58.200 0.044 0.000 1.036 248 S CB 1.462 64.601 63.200 -0.101 0.000 1.014 248 S HN 0.642 nan 8.310 nan 0.000 0.522 249 L N 1.852 122.934 121.223 -0.236 0.000 2.292 249 L HA 0.412 4.752 4.340 -0.000 0.000 0.284 249 L C -1.163 175.354 176.870 -0.589 0.000 1.065 249 L CA -0.274 54.304 54.840 -0.436 0.000 0.806 249 L CB 0.653 42.360 42.059 -0.587 0.000 1.175 249 L HN 0.650 nan 8.230 nan 0.000 0.431 250 W N 2.599 123.497 121.300 -0.670 0.000 2.632 250 W HA 0.466 5.126 4.660 -0.000 0.000 0.328 250 W C -0.767 175.171 176.519 -0.968 0.000 1.044 250 W CA -0.242 56.574 57.345 -0.883 0.000 1.225 250 W CB 1.199 29.794 29.460 -1.441 0.000 1.396 250 W HN 0.200 nan 8.180 nan 0.000 0.499 251 Y N 1.383 121.508 120.300 -0.292 0.000 2.409 251 Y HA 0.552 5.102 4.550 -0.000 0.000 0.339 251 Y C 0.549 176.613 175.900 0.273 0.000 1.033 251 Y CA -0.813 57.270 58.100 -0.028 0.000 1.094 251 Y CB 2.172 40.596 38.460 -0.061 0.000 1.210 251 Y HN 0.162 nan 8.280 nan 0.000 0.456 252 T N 4.276 119.157 114.554 0.544 0.000 2.856 252 T HA 0.529 4.879 4.350 -0.000 0.000 0.283 252 T C -2.898 171.984 174.700 0.302 0.000 1.008 252 T CA -2.684 59.706 62.100 0.482 0.000 0.997 252 T CB 1.167 70.281 68.868 0.411 0.000 0.992 252 T HN 0.242 nan 8.240 nan 0.000 0.454 253 P HA 0.316 nan 4.420 nan 0.000 0.271 253 P C -0.540 176.866 177.300 0.176 0.000 1.216 253 P CA -0.268 62.934 63.100 0.172 0.000 0.776 253 P CB 0.328 32.110 31.700 0.137 0.000 0.881 254 I N 3.640 124.314 120.570 0.174 0.000 2.363 254 I HA 0.126 4.295 4.170 -0.000 0.000 0.292 254 I C 1.997 178.214 176.117 0.166 0.000 1.075 254 I CA -0.027 61.400 61.300 0.212 0.000 1.333 254 I CB 0.428 38.581 38.000 0.255 0.000 1.415 254 I HN 0.448 nan 8.210 nan 0.000 0.502 255 R N 5.528 126.139 120.500 0.184 0.000 2.083 255 R HA -0.058 4.282 4.340 -0.000 0.000 0.237 255 R C 0.784 177.156 176.300 0.120 0.000 1.137 255 R CA 1.472 57.664 56.100 0.153 0.000 0.951 255 R CB 0.261 30.673 30.300 0.186 0.000 0.851 255 R HN 0.588 nan 8.270 nan 0.000 0.434 256 R N -0.255 120.350 120.500 0.175 0.000 2.643 256 R HA 0.119 4.459 4.340 -0.000 0.000 0.269 256 R C -1.610 174.777 176.300 0.146 0.000 1.037 256 R CA -0.481 55.666 56.100 0.080 0.000 0.894 256 R CB 1.664 31.938 30.300 -0.044 0.000 1.238 256 R HN 0.029 nan 8.270 nan 0.000 0.459 257 E N 4.506 124.627 120.200 -0.131 0.000 1.856 257 E HA 0.097 4.447 4.350 -0.000 0.000 0.263 257 E C -0.273 176.227 176.600 -0.166 0.000 1.137 257 E CA -0.032 56.047 56.400 -0.535 0.000 1.007 257 E CB 0.281 29.300 29.700 -1.136 0.000 1.117 257 E HN 0.488 nan 8.360 nan 0.000 0.438 258 W N 1.681 122.904 121.300 -0.128 0.000 4.714 258 W HA 0.198 4.858 4.660 -0.000 0.000 0.177 258 W C -0.304 176.181 176.519 -0.058 0.000 2.961 258 W CA -0.190 57.113 57.345 -0.069 0.000 1.926 258 W CB -0.430 28.971 29.460 -0.099 0.000 1.627 258 W HN 0.057 nan 8.180 nan 0.000 0.726 259 Y N 0.355 120.461 120.300 -0.323 0.000 2.418 259 Y HA 0.380 4.930 4.550 -0.000 0.000 0.327 259 Y C -0.261 175.549 175.900 -0.151 0.000 1.309 259 Y CA -0.749 57.146 58.100 -0.341 0.000 1.423 259 Y CB 0.193 38.306 38.460 -0.577 0.000 1.423 259 Y HN -0.196 nan 8.280 nan 0.000 0.532 260 Y N 1.018 121.517 120.300 0.333 0.000 2.632 260 Y HA 0.121 4.671 4.550 -0.000 0.000 0.336 260 Y C 0.337 176.384 175.900 0.246 0.000 1.237 260 Y CA -0.338 57.974 58.100 0.354 0.000 1.595 260 Y CB -0.158 38.543 38.460 0.400 0.000 1.508 260 Y HN 0.403 nan 8.280 nan 0.000 0.480 261 E N 2.992 123.383 120.200 0.319 0.000 2.259 261 E HA 0.472 4.822 4.350 -0.000 0.000 0.281 261 E C -0.812 175.939 176.600 0.252 0.000 1.027 261 E CA -0.580 55.978 56.400 0.264 0.000 0.838 261 E CB 0.858 30.792 29.700 0.389 0.000 1.066 261 E HN 0.416 nan 8.360 nan 0.000 0.401 262 V N 1.552 121.581 119.914 0.191 0.000 3.158 262 V HA 0.631 4.751 4.120 -0.000 0.000 0.311 262 V C -0.484 175.683 176.094 0.121 0.000 1.181 262 V CA -1.031 61.363 62.300 0.157 0.000 1.054 262 V CB 1.654 33.560 31.823 0.139 0.000 1.085 262 V HN 0.629 nan 8.190 nan 0.000 0.446 263 I N 1.706 122.330 120.570 0.090 0.000 2.418 263 I HA 0.482 4.652 4.170 -0.000 0.000 0.287 263 I C -0.726 175.406 176.117 0.024 0.000 1.008 263 I CA -0.423 60.924 61.300 0.079 0.000 1.104 263 I CB 1.814 39.869 38.000 0.092 0.000 1.264 263 I HN 0.498 nan 8.210 nan 0.000 0.438 264 I N 6.685 127.276 120.570 0.036 0.000 2.342 264 I HA 0.102 4.272 4.170 -0.000 0.000 0.291 264 I C 1.152 177.321 176.117 0.086 0.000 1.010 264 I CA -0.216 61.079 61.300 -0.009 0.000 1.308 264 I CB 1.593 39.573 38.000 -0.034 0.000 1.400 264 I HN 0.501 nan 8.210 nan 0.000 0.488 265 V N 2.894 122.831 119.914 0.038 0.000 3.661 265 V HA 0.397 4.517 4.120 -0.000 0.000 0.271 265 V C 0.527 176.667 176.094 0.076 0.000 1.315 265 V CA 0.076 62.423 62.300 0.078 0.000 1.072 265 V CB -0.120 31.717 31.823 0.024 0.000 0.830 265 V HN 0.870 nan 8.190 nan 0.000 0.443 266 R N -0.429 120.063 120.500 -0.013 0.000 2.634 266 R HA 0.669 5.009 4.340 -0.000 0.000 0.263 266 R C -2.493 173.660 176.300 -0.246 0.000 1.060 266 R CA -0.368 55.652 56.100 -0.133 0.000 0.898 266 R CB 2.602 32.600 30.300 -0.503 0.000 1.253 266 R HN 0.051 nan 8.270 nan 0.000 0.461 267 V N 2.624 122.339 119.914 -0.332 0.000 2.638 267 V HA 0.493 4.613 4.120 -0.000 0.000 0.306 267 V C -0.790 175.216 176.094 -0.146 0.000 1.052 267 V CA -0.722 61.382 62.300 -0.326 0.000 0.885 267 V CB 2.034 33.477 31.823 -0.634 0.000 0.999 267 V HN 0.791 nan 8.190 nan 0.000 0.424 268 E N 4.117 124.279 120.200 -0.062 0.000 2.288 268 E HA 0.617 4.966 4.350 -0.000 0.000 0.268 268 E C -1.509 175.082 176.600 -0.014 0.000 0.885 268 E CA -0.859 55.527 56.400 -0.024 0.000 0.767 268 E CB 2.725 32.444 29.700 0.031 0.000 1.220 268 E HN 0.372 nan 8.360 nan 0.000 0.427 269 I N 3.125 123.695 120.570 0.000 0.000 2.420 269 I HA 0.205 4.375 4.170 -0.000 0.000 0.282 269 I C -0.253 175.891 176.117 0.045 0.000 1.019 269 I CA -0.663 60.653 61.300 0.026 0.000 1.130 269 I CB 0.635 38.646 38.000 0.017 0.000 1.262 269 I HN 0.593 nan 8.210 nan 0.000 0.454 270 N N 5.078 123.820 118.700 0.070 0.000 2.725 270 N HA -0.203 4.537 4.740 -0.000 0.000 0.251 270 N C 1.228 176.764 175.510 0.044 0.000 1.031 270 N CA 1.364 54.456 53.050 0.070 0.000 0.720 270 N CB -0.756 37.777 38.487 0.076 0.000 0.930 270 N HN 1.109 nan 8.380 nan 0.000 0.543 271 G N -1.056 107.765 108.800 0.036 0.000 2.245 271 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.264 271 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.264 271 G C -0.020 174.882 174.900 0.004 0.000 0.985 271 G CA 0.732 45.846 45.100 0.024 0.000 0.625 271 G HN 0.719 nan 8.290 nan 0.000 0.536 272 Q N 1.075 120.877 119.800 0.004 0.000 2.294 272 Q HA 0.436 4.775 4.340 -0.000 0.000 0.257 272 Q C -0.407 175.579 176.000 -0.023 0.000 0.955 272 Q CA -0.602 55.196 55.803 -0.010 0.000 0.936 272 Q CB 0.583 29.318 28.738 -0.004 0.000 1.188 272 Q HN 0.225 nan 8.270 nan 0.000 0.420 273 D N 3.740 124.117 120.400 -0.038 0.000 2.450 273 D HA -0.085 4.555 4.640 -0.000 0.000 0.247 273 D C 0.644 176.934 176.300 -0.017 0.000 1.162 273 D CA 0.018 53.989 54.000 -0.049 0.000 0.879 273 D CB 0.918 41.679 40.800 -0.065 0.000 1.163 273 D HN 0.632 nan 8.370 nan 0.000 0.472 274 L N 4.243 125.468 121.223 0.004 0.000 2.362 274 L HA -0.023 4.317 4.340 -0.000 0.000 0.219 274 L C 1.414 178.320 176.870 0.060 0.000 1.134 274 L CA 1.130 55.994 54.840 0.040 0.000 0.807 274 L CB -0.751 41.352 42.059 0.073 0.000 0.927 274 L HN 0.761 nan 8.230 nan 0.000 0.447 275 K N -0.393 120.043 120.400 0.060 0.000 3.096 275 K HA -0.233 4.087 4.320 -0.000 0.000 0.266 275 K C -0.228 176.372 176.600 0.001 0.000 1.043 275 K CA 0.525 56.825 56.287 0.022 0.000 0.758 275 K CB -0.959 31.535 32.500 -0.009 0.000 1.260 275 K HN 0.362 nan 8.250 nan 0.000 0.481 276 M N 0.252 119.858 119.600 0.010 0.000 2.573 276 M HA 0.173 4.653 4.480 -0.000 0.000 0.309 276 M C 0.262 176.388 176.300 -0.290 0.000 1.202 276 M CA -0.819 54.393 55.300 -0.147 0.000 0.975 276 M CB 0.876 33.358 32.600 -0.196 0.000 1.600 276 M HN 0.067 nan 8.290 nan 0.000 0.479 277 D N 1.190 121.427 120.400 -0.272 0.000 2.434 277 D HA -0.011 4.628 4.640 -0.000 0.000 0.252 277 D C 1.095 177.129 176.300 -0.444 0.000 1.185 277 D CA -0.142 53.707 54.000 -0.250 0.000 0.886 277 D CB 1.009 41.703 40.800 -0.177 0.000 1.148 277 D HN 0.853 nan 8.370 nan 0.000 0.483 278 c N 3.754 122.138 118.600 -0.360 0.000 2.409 278 c HA -0.051 4.519 4.570 -0.000 0.000 0.284 278 c C 2.241 176.184 174.090 -0.245 0.000 1.354 278 c CA 0.143 56.235 56.329 -0.395 0.000 1.787 278 c CB -0.791 41.699 42.510 -0.033 0.000 1.900 278 c HN 0.705 nan 8.230 nan 0.000 0.520 279 K N 0.865 121.175 120.400 -0.150 0.000 2.209 279 K HA -0.114 4.206 4.320 -0.000 0.000 0.204 279 K C 2.138 178.717 176.600 -0.035 0.000 1.048 279 K CA 1.300 57.577 56.287 -0.017 0.000 0.940 279 K CB -0.141 32.378 32.500 0.031 0.000 0.729 279 K HN 0.543 nan 8.250 nan 0.000 0.451 280 E N -0.140 119.944 120.200 -0.193 0.000 2.153 280 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 280 E C 1.751 178.370 176.600 0.032 0.000 0.988 280 E CA 1.224 57.548 56.400 -0.128 0.000 0.811 280 E CB -0.230 29.338 29.700 -0.220 0.000 0.746 280 E HN 0.572 nan 8.360 nan 0.000 0.466 281 Y N 0.772 121.097 120.300 0.041 0.000 2.421 281 Y HA -0.052 4.498 4.550 -0.000 0.000 0.292 281 Y C 1.357 177.279 175.900 0.036 0.000 1.136 281 Y CA 0.275 58.392 58.100 0.028 0.000 1.255 281 Y CB 0.169 38.631 38.460 0.004 0.000 0.991 281 Y HN 0.007 nan 8.280 nan 0.000 0.552 282 N N -0.886 117.934 118.700 0.199 0.000 2.416 282 N HA -0.001 4.739 4.740 -0.000 0.000 0.267 282 N C -1.259 174.332 175.510 0.136 0.000 1.294 282 N CA -0.075 53.068 53.050 0.156 0.000 0.891 282 N CB 0.287 38.880 38.487 0.176 0.000 1.238 282 N HN 0.195 nan 8.380 nan 0.000 0.508 283 Y N 2.774 123.028 120.300 -0.077 0.000 2.385 283 Y HA 0.194 4.744 4.550 -0.000 0.000 0.341 283 Y C 0.478 176.250 175.900 -0.215 0.000 0.965 283 Y CA -1.247 56.675 58.100 -0.297 0.000 1.180 283 Y CB 0.584 38.842 38.460 -0.337 0.000 1.139 283 Y HN -0.002 nan 8.280 nan 0.000 0.502 284 D N 3.747 123.745 120.400 -0.670 0.000 2.349 284 D HA 0.115 4.754 4.640 -0.000 0.000 0.214 284 D C -0.598 175.740 176.300 0.064 0.000 1.063 284 D CA 0.068 53.811 54.000 -0.427 0.000 0.847 284 D CB 0.054 40.648 40.800 -0.342 0.000 0.933 284 D HN 0.616 nan 8.370 nan 0.000 0.513 285 K N -2.395 118.007 120.400 0.004 0.000 2.685 285 K HA 0.534 4.854 4.320 -0.000 0.000 0.290 285 K C -1.645 174.951 176.600 -0.007 0.000 1.018 285 K CA -0.830 55.508 56.287 0.086 0.000 0.860 285 K CB 0.875 33.427 32.500 0.087 0.000 1.498 285 K HN -0.182 nan 8.250 nan 0.000 0.390 286 S N 1.135 116.851 115.700 0.027 0.000 2.561 286 S HA 0.671 5.141 4.470 -0.000 0.000 0.303 286 S C -0.560 174.037 174.600 -0.005 0.000 1.110 286 S CA -0.856 57.345 58.200 0.001 0.000 1.034 286 S CB 0.582 63.808 63.200 0.043 0.000 1.010 286 S HN 0.572 nan 8.310 nan 0.000 0.482 287 I N -0.598 119.945 120.570 -0.045 0.000 2.934 287 I HA 0.784 4.954 4.170 -0.000 0.000 0.306 287 I C -1.205 174.965 176.117 0.088 0.000 1.110 287 I CA -1.277 60.026 61.300 0.004 0.000 1.019 287 I CB 1.847 39.749 38.000 -0.163 0.000 1.227 287 I HN 0.244 nan 8.210 nan 0.000 0.434 288 V N 2.893 122.932 119.914 0.208 0.000 2.350 288 V HA 0.376 4.496 4.120 -0.000 0.000 0.276 288 V C -0.867 175.393 176.094 0.277 0.000 1.028 288 V CA 0.111 62.557 62.300 0.242 0.000 0.860 288 V CB 0.838 32.815 31.823 0.257 0.000 0.990 288 V HN 0.745 nan 8.190 nan 0.000 0.453 289 D N 2.981 123.492 120.400 0.185 0.000 2.402 289 D HA 0.219 4.858 4.640 -0.000 0.000 0.252 289 D C 1.037 177.402 176.300 0.108 0.000 1.294 289 D CA -0.136 53.950 54.000 0.143 0.000 0.948 289 D CB 1.869 42.717 40.800 0.081 0.000 1.202 289 D HN 0.472 nan 8.370 nan 0.000 0.561 290 S N 1.281 117.036 115.700 0.091 0.000 2.515 290 S HA 0.023 4.492 4.470 -0.000 0.000 0.231 290 S C 1.772 176.397 174.600 0.042 0.000 0.987 290 S CA 0.516 58.756 58.200 0.066 0.000 0.936 290 S CB 0.103 63.315 63.200 0.019 0.000 0.766 290 S HN 0.392 nan 8.310 nan 0.000 0.528 291 G N 0.302 109.111 108.800 0.015 0.000 2.985 291 G HA2 0.314 4.274 3.960 -0.000 0.000 0.209 291 G HA3 0.314 4.274 3.960 -0.000 0.000 0.209 291 G C 0.042 174.930 174.900 -0.019 0.000 1.165 291 G CA 0.019 45.099 45.100 -0.034 0.000 0.776 291 G HN 0.479 nan 8.290 nan 0.000 0.541 292 T N -0.472 114.093 114.554 0.019 0.000 2.848 292 T HA 0.369 4.719 4.350 -0.000 0.000 0.285 292 T C 1.108 175.832 174.700 0.041 0.000 0.995 292 T CA -0.417 61.694 62.100 0.018 0.000 0.970 292 T CB 2.097 70.970 68.868 0.009 0.000 0.976 292 T HN -0.059 nan 8.240 nan 0.000 0.441 293 T N 2.903 117.479 114.554 0.037 0.000 2.668 293 T HA -0.013 4.337 4.350 -0.000 0.000 0.262 293 T C 1.133 175.859 174.700 0.043 0.000 1.045 293 T CA 0.997 63.129 62.100 0.052 0.000 1.152 293 T CB -0.127 68.765 68.868 0.041 0.000 0.864 293 T HN 0.426 nan 8.240 nan 0.000 0.419 294 N N 1.274 119.982 118.700 0.013 0.000 2.381 294 N HA 0.320 5.060 4.740 -0.000 0.000 0.254 294 N C -0.644 174.861 175.510 -0.008 0.000 1.264 294 N CA -0.617 52.426 53.050 -0.011 0.000 0.942 294 N CB 0.164 38.622 38.487 -0.049 0.000 1.190 294 N HN 0.113 nan 8.380 nan 0.000 0.495 295 L N 0.945 122.152 121.223 -0.026 0.000 2.260 295 L HA 0.318 4.658 4.340 -0.000 0.000 0.289 295 L C -0.272 176.577 176.870 -0.035 0.000 1.057 295 L CA -0.007 54.822 54.840 -0.018 0.000 0.811 295 L CB -0.018 42.025 42.059 -0.026 0.000 1.184 295 L HN 0.338 nan 8.230 nan 0.000 0.429 296 R N 6.041 126.523 120.500 -0.030 0.000 2.393 296 R HA 0.682 5.022 4.340 -0.000 0.000 0.310 296 R C -1.233 175.059 176.300 -0.014 0.000 0.968 296 R CA -0.735 55.338 56.100 -0.045 0.000 0.867 296 R CB 1.403 31.662 30.300 -0.069 0.000 1.124 296 R HN 0.623 nan 8.270 nan 0.000 0.450 297 L N 3.752 124.993 121.223 0.029 0.000 2.362 297 L HA 0.508 4.848 4.340 -0.000 0.000 0.271 297 L C -2.318 174.603 176.870 0.085 0.000 1.002 297 L CA -2.750 52.142 54.840 0.086 0.000 0.818 297 L CB 2.156 44.325 42.059 0.185 0.000 1.298 297 L HN 0.262 nan 8.230 nan 0.000 0.420 298 P HA -0.043 nan 4.420 nan 0.000 0.265 298 P C 0.336 177.722 177.300 0.142 0.000 1.187 298 P CA 0.048 63.194 63.100 0.077 0.000 0.766 298 P CB 0.645 32.414 31.700 0.116 0.000 0.820 299 K N 4.049 124.517 120.400 0.115 0.000 2.049 299 K HA -0.318 4.002 4.320 -0.000 0.000 0.219 299 K C 1.768 178.484 176.600 0.194 0.000 1.056 299 K CA 2.284 58.662 56.287 0.152 0.000 0.946 299 K CB -0.219 32.346 32.500 0.108 0.000 0.723 299 K HN 0.257 nan 8.250 nan 0.000 0.453 300 K N -0.016 120.471 120.400 0.145 0.000 2.097 300 K HA -0.114 4.206 4.320 -0.000 0.000 0.206 300 K C 1.904 178.574 176.600 0.116 0.000 1.049 300 K CA 1.487 57.837 56.287 0.105 0.000 0.933 300 K CB 0.105 32.639 32.500 0.057 0.000 0.717 300 K HN 0.084 nan 8.250 nan 0.000 0.442 301 V N 0.867 120.876 119.914 0.158 0.000 2.379 301 V HA -0.193 3.927 4.120 -0.000 0.000 0.245 301 V C 1.955 178.141 176.094 0.153 0.000 1.044 301 V CA 1.555 63.961 62.300 0.177 0.000 1.036 301 V CB -0.584 31.385 31.823 0.242 0.000 0.664 301 V HN 0.312 nan 8.190 nan 0.000 0.453 302 F N 1.634 121.621 119.950 0.061 0.000 2.095 302 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 302 F C 2.373 178.208 175.800 0.059 0.000 1.104 302 F CA 2.186 60.221 58.000 0.058 0.000 1.232 302 F CB -0.300 38.734 39.000 0.057 0.000 0.987 302 F HN 0.215 nan 8.300 nan 0.000 0.475 303 E N 0.210 120.420 120.200 0.017 0.000 2.085 303 E HA -0.214 4.135 4.350 -0.000 0.000 0.194 303 E C 2.358 178.871 176.600 -0.145 0.000 0.994 303 E CA 1.146 57.491 56.400 -0.092 0.000 0.801 303 E CB -0.473 29.256 29.700 0.048 0.000 0.743 303 E HN 0.519 nan 8.360 nan 0.000 0.453 304 A N 1.380 124.158 122.820 -0.069 0.000 1.898 304 A HA -0.028 4.292 4.320 -0.000 0.000 0.216 304 A C 2.380 179.905 177.584 -0.099 0.000 1.181 304 A CA 1.479 53.479 52.037 -0.061 0.000 0.620 304 A CB -0.553 18.448 19.000 0.001 0.000 0.819 304 A HN 0.283 nan 8.150 nan 0.000 0.442 305 A N -0.510 122.243 122.820 -0.111 0.000 1.902 305 A HA 0.009 4.328 4.320 -0.000 0.000 0.217 305 A C 2.210 179.688 177.584 -0.177 0.000 1.181 305 A CA 1.761 53.728 52.037 -0.116 0.000 0.623 305 A CB -0.892 18.056 19.000 -0.087 0.000 0.818 305 A HN 0.370 nan 8.150 nan 0.000 0.443 306 V N 0.158 119.871 119.914 -0.335 0.000 2.343 306 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 306 V C 2.430 178.279 176.094 -0.409 0.000 1.051 306 V CA 2.315 64.373 62.300 -0.403 0.000 1.036 306 V CB -0.683 30.782 31.823 -0.598 0.000 0.654 306 V HN 0.543 nan 8.190 nan 0.000 0.451 307 K N -0.059 120.158 120.400 -0.305 0.000 2.063 307 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 307 K C 2.515 178.998 176.600 -0.196 0.000 1.048 307 K CA 1.787 57.926 56.287 -0.246 0.000 0.928 307 K CB -0.388 32.017 32.500 -0.160 0.000 0.713 307 K HN 0.401 nan 8.250 nan 0.000 0.442 308 S N 0.821 116.436 115.700 -0.142 0.000 2.371 308 S HA -0.048 4.421 4.470 -0.000 0.000 0.224 308 S C 1.916 176.481 174.600 -0.058 0.000 1.029 308 S CA 0.760 58.910 58.200 -0.082 0.000 0.978 308 S CB -0.135 63.035 63.200 -0.050 0.000 0.833 308 S HN 0.186 nan 8.310 nan 0.000 0.466 309 I N 1.012 121.546 120.570 -0.060 0.000 2.315 309 I HA -0.145 4.025 4.170 -0.000 0.000 0.248 309 I C 2.532 178.657 176.117 0.014 0.000 1.117 309 I CA 1.097 62.437 61.300 0.065 0.000 1.404 309 I CB -0.232 37.888 38.000 0.200 0.000 1.071 309 I HN 0.246 nan 8.210 nan 0.000 0.419 310 K N 0.912 121.138 120.400 -0.290 0.000 2.057 310 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 310 K C 2.292 178.832 176.600 -0.100 0.000 1.049 310 K CA 1.503 57.592 56.287 -0.329 0.000 0.931 310 K CB -0.244 31.895 32.500 -0.602 0.000 0.714 310 K HN 0.300 nan 8.250 nan 0.000 0.440 311 A N 1.393 124.151 122.820 -0.104 0.000 1.902 311 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 311 A C 2.340 179.913 177.584 -0.019 0.000 1.181 311 A CA 1.851 53.853 52.037 -0.057 0.000 0.623 311 A CB -0.655 18.309 19.000 -0.058 0.000 0.818 311 A HN 0.340 nan 8.150 nan 0.000 0.443 312 A N 0.072 122.896 122.820 0.006 0.000 1.969 312 A HA -0.014 4.306 4.320 -0.000 0.000 0.218 312 A C 2.195 179.787 177.584 0.013 0.000 1.169 312 A CA 1.975 54.029 52.037 0.029 0.000 0.635 312 A CB -0.649 18.396 19.000 0.075 0.000 0.810 312 A HN 1.029 nan 8.150 nan 0.000 0.445 313 S N -0.127 115.584 115.700 0.017 0.000 2.614 313 S HA 0.072 4.542 4.470 -0.000 0.000 0.230 313 S C 1.423 176.017 174.600 -0.010 0.000 0.952 313 S CA 0.654 58.813 58.200 -0.068 0.000 0.949 313 S CB -0.457 62.638 63.200 -0.175 0.000 0.786 313 S HN 0.799 nan 8.310 nan 0.000 0.478 314 S N 2.104 117.802 115.700 -0.005 0.000 2.488 314 S HA -0.190 4.280 4.470 -0.000 0.000 0.246 314 S C 1.867 176.438 174.600 -0.049 0.000 0.992 314 S CA 1.495 59.684 58.200 -0.018 0.000 0.963 314 S CB -1.583 61.601 63.200 -0.027 0.000 0.754 314 S HN 0.792 nan 8.310 nan 0.000 0.519 315 T N -1.385 113.133 114.554 -0.059 0.000 3.007 315 T HA 0.120 4.470 4.350 -0.000 0.000 0.270 315 T C 0.419 175.059 174.700 -0.101 0.000 1.107 315 T CA 0.546 62.605 62.100 -0.068 0.000 1.118 315 T CB -0.344 68.490 68.868 -0.058 0.000 0.889 315 T HN 0.604 nan 8.240 nan 0.000 0.506 316 E N 0.417 120.527 120.200 -0.151 0.000 2.272 316 E HA 0.442 4.792 4.350 -0.000 0.000 0.269 316 E C -1.009 175.267 176.600 -0.540 0.000 0.877 316 E CA -1.025 55.184 56.400 -0.319 0.000 0.755 316 E CB 1.387 30.911 29.700 -0.294 0.000 1.192 316 E HN -0.031 nan 8.360 nan 0.000 0.422 317 K N 2.401 122.472 120.400 -0.549 0.000 2.159 317 K HA 0.494 4.814 4.320 -0.000 0.000 0.266 317 K C -0.886 175.327 176.600 -0.646 0.000 0.975 317 K CA -0.381 55.657 56.287 -0.415 0.000 0.865 317 K CB 0.714 33.120 32.500 -0.158 0.000 1.087 317 K HN 0.352 nan 8.250 nan 0.000 0.446 318 F N 2.826 122.871 119.950 0.158 0.000 2.546 318 F HA 0.383 4.910 4.527 -0.000 0.000 0.320 318 F C -1.550 174.359 175.800 0.181 0.000 1.076 318 F CA -2.098 55.915 58.000 0.022 0.000 0.928 318 F CB 1.279 40.100 39.000 -0.299 0.000 1.189 318 F HN 0.358 nan 8.300 nan 0.000 0.465 319 P HA 0.029 nan 4.420 nan 0.000 0.269 319 P C -0.104 177.414 177.300 0.362 0.000 1.215 319 P CA -0.069 63.177 63.100 0.244 0.000 0.780 319 P CB 1.068 32.858 31.700 0.150 0.000 0.898 320 D N 1.803 122.392 120.400 0.316 0.000 2.149 320 D HA -0.124 4.516 4.640 -0.000 0.000 0.198 320 D C 2.156 178.636 176.300 0.301 0.000 0.990 320 D CA 1.867 56.077 54.000 0.349 0.000 0.839 320 D CB -0.819 40.117 40.800 0.226 0.000 0.948 320 D HN 0.637 nan 8.370 nan 0.000 0.460 321 G N 0.224 109.156 108.800 0.219 0.000 2.450 321 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.220 321 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.220 321 G C 1.427 176.426 174.900 0.165 0.000 1.130 321 G CA 0.371 45.574 45.100 0.171 0.000 0.760 321 G HN 0.264 nan 8.290 nan 0.000 0.557 322 F N 0.381 120.334 119.950 0.005 0.000 2.084 322 F HA 0.010 4.537 4.527 -0.000 0.000 0.296 322 F C 2.236 177.938 175.800 -0.164 0.000 1.111 322 F CA 1.101 59.003 58.000 -0.163 0.000 1.224 322 F CB -0.414 38.349 39.000 -0.395 0.000 0.991 322 F HN 0.213 nan 8.300 nan 0.000 0.471 323 W N 0.575 121.816 121.300 -0.097 0.000 2.525 323 W HA -0.023 4.637 4.660 -0.000 0.000 0.259 323 W C 1.759 178.347 176.519 0.115 0.000 1.253 323 W CA 0.395 57.602 57.345 -0.229 0.000 1.262 323 W CB -0.421 29.000 29.460 -0.065 0.000 1.122 323 W HN 0.011 nan 8.180 nan 0.000 0.607 324 L N 0.383 121.778 121.223 0.288 0.000 2.591 324 L HA 0.240 4.580 4.340 -0.000 0.000 0.228 324 L C 1.893 178.868 176.870 0.175 0.000 1.133 324 L CA 0.610 55.606 54.840 0.261 0.000 0.880 324 L CB -0.926 41.245 42.059 0.186 0.000 1.033 324 L HN 0.238 nan 8.230 nan 0.000 0.450 325 G N 0.473 109.355 108.800 0.136 0.000 2.168 325 G HA2 -0.314 3.645 3.960 -0.000 0.000 0.257 325 G HA3 -0.314 3.645 3.960 -0.000 0.000 0.257 325 G C 0.730 175.658 174.900 0.048 0.000 0.997 325 G CA 0.826 45.971 45.100 0.075 0.000 0.708 325 G HN 0.511 nan 8.290 nan 0.000 0.520 326 E N -0.543 119.692 120.200 0.059 0.000 2.162 326 E HA 0.082 4.432 4.350 -0.000 0.000 0.193 326 E C 1.447 178.086 176.600 0.066 0.000 0.953 326 E CA 0.836 57.271 56.400 0.060 0.000 0.849 326 E CB 0.081 29.821 29.700 0.066 0.000 0.810 326 E HN 0.844 nan 8.360 nan 0.000 0.470 327 Q N 1.336 121.188 119.800 0.087 0.000 2.306 327 Q HA 0.454 4.794 4.340 -0.000 0.000 0.265 327 Q C -0.510 175.576 176.000 0.143 0.000 1.022 327 Q CA -1.099 54.761 55.803 0.096 0.000 0.853 327 Q CB 1.490 30.284 28.738 0.092 0.000 1.327 327 Q HN -0.051 nan 8.270 nan 0.000 0.449 328 L N -0.126 121.156 121.223 0.099 0.000 2.456 328 L HA 0.716 5.056 4.340 -0.000 0.000 0.257 328 L C -0.492 176.391 176.870 0.022 0.000 1.162 328 L CA -0.721 54.180 54.840 0.102 0.000 0.808 328 L CB 0.633 42.717 42.059 0.041 0.000 1.136 328 L HN 0.480 nan 8.230 nan 0.000 0.466 329 V N -0.073 119.803 119.914 -0.064 0.000 2.656 329 V HA 0.610 4.729 4.120 -0.000 0.000 0.307 329 V C -0.478 175.369 176.094 -0.411 0.000 1.051 329 V CA -0.294 61.780 62.300 -0.376 0.000 0.893 329 V CB 1.810 33.160 31.823 -0.789 0.000 0.999 329 V HN 1.078 nan 8.190 nan 0.000 0.426 330 c N 3.600 121.887 118.600 -0.522 0.000 2.707 330 c HA 0.734 5.304 4.570 -0.000 0.000 0.313 330 c C -0.919 172.887 174.090 -0.473 0.000 1.209 330 c CA -0.927 55.205 56.329 -0.329 0.000 1.635 330 c CB 1.837 44.251 42.510 -0.160 0.000 2.206 330 c HN 0.867 nan 8.230 nan 0.000 0.485 331 W N 0.917 122.233 121.300 0.027 0.000 3.033 331 W HA 0.410 5.070 4.660 0.000 0.000 0.336 331 W C -0.215 176.309 176.519 0.009 0.000 1.173 331 W CA -0.429 56.926 57.345 0.017 0.000 1.185 331 W CB 1.232 30.697 29.460 0.009 0.000 1.425 331 W HN 0.727 nan 8.180 nan 0.000 0.536 332 Q N 1.619 121.559 119.800 0.233 0.000 2.386 332 Q HA 0.273 4.613 4.340 -0.000 0.000 0.282 332 Q C 0.417 176.497 176.000 0.133 0.000 1.050 332 Q CA 0.194 56.077 55.803 0.133 0.000 0.918 332 Q CB 0.901 29.699 28.738 0.099 0.000 1.266 332 Q HN 0.473 nan 8.270 nan 0.000 0.423 333 A N 2.939 125.812 122.820 0.088 0.000 2.583 333 A HA 0.238 4.558 4.320 -0.000 0.000 0.249 333 A C 1.259 178.889 177.584 0.077 0.000 1.035 333 A CA 0.911 52.993 52.037 0.076 0.000 0.777 333 A CB -1.035 17.990 19.000 0.041 0.000 0.942 333 A HN 1.418 nan 8.150 nan 0.000 0.516 334 G N 1.794 110.651 108.800 0.095 0.000 2.184 334 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.264 334 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.264 334 G C 0.923 175.862 174.900 0.064 0.000 0.975 334 G CA 1.385 46.538 45.100 0.090 0.000 0.642 334 G HN 2.210 nan 8.290 nan 0.000 0.536 335 T N -1.316 113.264 114.554 0.043 0.000 3.163 335 T HA 0.400 4.750 4.350 -0.000 0.000 0.252 335 T C 0.923 175.468 174.700 -0.259 0.000 1.056 335 T CA 0.913 62.994 62.100 -0.032 0.000 0.947 335 T CB 0.147 69.036 68.868 0.034 0.000 1.016 335 T HN 0.393 nan 8.240 nan 0.000 0.554 336 T N 5.939 120.262 114.554 -0.385 0.000 2.822 336 T HA 0.132 4.482 4.350 -0.000 0.000 0.288 336 T C -2.058 171.970 174.700 -1.121 0.000 0.991 336 T CA -0.506 60.949 62.100 -1.075 0.000 1.176 336 T CB 0.620 68.726 68.868 -1.269 0.000 0.951 336 T HN 0.271 nan 8.240 nan 0.000 0.526 337 P HA 0.113 nan 4.420 nan 0.000 0.220 337 P C 0.310 177.434 177.300 -0.293 0.000 1.806 337 P CA -0.380 62.391 63.100 -0.549 0.000 0.976 337 P CB -0.323 31.130 31.700 -0.413 0.000 1.952 338 W N 2.250 123.476 121.300 -0.122 0.000 2.305 338 W HA -0.308 4.352 4.660 -0.000 0.000 0.308 338 W C 2.172 178.749 176.519 0.098 0.000 1.226 338 W CA 1.667 59.000 57.345 -0.020 0.000 1.253 338 W CB -1.583 27.850 29.460 -0.046 0.000 1.146 338 W HN 0.297 nan 8.180 nan 0.000 0.507 339 N N 1.609 120.467 118.700 0.263 0.000 2.348 339 N HA -0.212 4.528 4.740 -0.000 0.000 0.185 339 N C 1.434 177.008 175.510 0.107 0.000 1.019 339 N CA 2.075 55.221 53.050 0.159 0.000 0.880 339 N CB -1.041 37.477 38.487 0.052 0.000 0.965 339 N HN 0.447 nan 8.380 nan 0.000 0.437 340 I N -4.127 116.479 120.570 0.060 0.000 3.059 340 I HA 0.212 4.382 4.170 -0.000 0.000 0.270 340 I C -0.373 175.702 176.117 -0.070 0.000 1.238 340 I CA -0.093 61.177 61.300 -0.051 0.000 1.478 340 I CB -0.245 37.659 38.000 -0.161 0.000 1.097 340 I HN -0.154 nan 8.210 nan 0.000 0.455 341 F N 3.881 123.928 119.950 0.162 0.000 2.385 341 F HA 0.514 5.041 4.527 -0.000 0.000 0.336 341 F C -1.954 174.003 175.800 0.262 0.000 1.100 341 F CA -2.558 55.599 58.000 0.262 0.000 1.116 341 F CB 0.501 39.663 39.000 0.270 0.000 1.166 341 F HN -0.111 nan 8.300 nan 0.000 0.511 342 P HA 0.243 nan 4.420 nan 0.000 0.279 342 P C -0.887 176.655 177.300 0.404 0.000 1.252 342 P CA -0.327 62.977 63.100 0.340 0.000 0.811 342 P CB 1.738 33.587 31.700 0.248 0.000 1.035 343 V N -0.430 119.646 119.914 0.270 0.000 2.904 343 V HA 0.509 4.629 4.120 -0.000 0.000 0.305 343 V C 0.111 176.325 176.094 0.201 0.000 1.067 343 V CA -0.615 61.838 62.300 0.255 0.000 1.044 343 V CB 0.451 32.368 31.823 0.157 0.000 1.050 343 V HN 0.309 nan 8.190 nan 0.000 0.475 344 I N 2.552 123.232 120.570 0.182 0.000 2.436 344 I HA 0.474 4.643 4.170 -0.000 0.000 0.289 344 I C -0.087 176.041 176.117 0.018 0.000 1.010 344 I CA -0.134 61.208 61.300 0.071 0.000 1.098 344 I CB 2.037 40.049 38.000 0.020 0.000 1.266 344 I HN 0.706 nan 8.210 nan 0.000 0.434 345 S N 7.019 122.698 115.700 -0.035 0.000 2.473 345 S HA 0.635 5.105 4.470 -0.000 0.000 0.307 345 S C -0.485 174.023 174.600 -0.153 0.000 1.094 345 S CA -0.610 57.519 58.200 -0.119 0.000 1.070 345 S CB 1.320 64.443 63.200 -0.129 0.000 1.019 345 S HN 0.351 nan 8.310 nan 0.000 0.480 346 L N 3.736 124.798 121.223 -0.269 0.000 2.298 346 L HA 0.488 4.828 4.340 -0.000 0.000 0.284 346 L C -1.301 175.319 176.870 -0.416 0.000 1.013 346 L CA -0.768 53.898 54.840 -0.289 0.000 0.824 346 L CB 0.731 42.598 42.059 -0.319 0.000 1.221 346 L HN 0.607 nan 8.230 nan 0.000 0.418 347 Y N 3.877 123.924 120.300 -0.422 0.000 2.313 347 Y HA 0.507 5.057 4.550 -0.000 0.000 0.332 347 Y C 0.141 175.749 175.900 -0.486 0.000 1.071 347 Y CA -0.238 57.583 58.100 -0.465 0.000 1.169 347 Y CB 1.177 39.416 38.460 -0.369 0.000 1.192 347 Y HN 0.366 nan 8.280 nan 0.000 0.487 348 L N 3.970 124.822 121.223 -0.618 0.000 2.342 348 L HA 0.490 4.830 4.340 -0.000 0.000 0.271 348 L C -0.058 176.604 176.870 -0.347 0.000 1.008 348 L CA -1.136 53.363 54.840 -0.569 0.000 0.818 348 L CB 1.876 43.388 42.059 -0.913 0.000 1.296 348 L HN 0.601 nan 8.230 nan 0.000 0.427 349 M N 1.317 120.859 119.600 -0.097 0.000 2.251 349 M HA 0.207 4.687 4.480 -0.000 0.000 0.343 349 M C 0.469 176.883 176.300 0.190 0.000 1.245 349 M CA 0.356 55.689 55.300 0.055 0.000 1.061 349 M CB 0.700 33.349 32.600 0.082 0.000 1.723 349 M HN 0.724 nan 8.290 nan 0.000 0.449 350 G N 3.127 112.090 108.800 0.272 0.000 2.537 350 G HA2 0.233 4.193 3.960 -0.000 0.000 0.297 350 G HA3 0.233 4.193 3.960 -0.000 0.000 0.297 350 G C 0.031 175.100 174.900 0.283 0.000 1.310 350 G CA -0.415 44.936 45.100 0.417 0.000 1.027 350 G HN 0.890 nan 8.290 nan 0.000 0.505 351 E N -1.530 118.825 120.200 0.257 0.000 2.318 351 E HA 0.044 4.393 4.350 -0.000 0.000 0.193 351 E C 0.431 177.103 176.600 0.120 0.000 0.998 351 E CA 0.075 56.570 56.400 0.159 0.000 0.859 351 E CB 0.473 30.240 29.700 0.110 0.000 0.812 351 E HN 0.074 nan 8.360 nan 0.000 0.492 352 V N 2.136 122.134 119.914 0.141 0.000 2.567 352 V HA 0.053 4.173 4.120 -0.000 0.000 0.289 352 V C 0.439 176.597 176.094 0.107 0.000 1.049 352 V CA -0.371 61.994 62.300 0.108 0.000 0.969 352 V CB 1.603 33.493 31.823 0.112 0.000 0.995 352 V HN 0.079 nan 8.190 nan 0.000 0.471 353 T N 5.347 119.948 114.554 0.079 0.000 2.933 353 T HA -0.015 4.335 4.350 -0.000 0.000 0.306 353 T C 0.944 175.691 174.700 0.079 0.000 1.045 353 T CA 0.366 62.508 62.100 0.071 0.000 1.143 353 T CB -0.288 68.611 68.868 0.052 0.000 1.003 353 T HN 0.846 nan 8.240 nan 0.000 0.540 354 N N 1.191 119.938 118.700 0.078 0.000 2.693 354 N HA -0.177 4.563 4.740 -0.000 0.000 0.249 354 N C -0.155 175.417 175.510 0.104 0.000 1.119 354 N CA 0.912 54.010 53.050 0.079 0.000 0.717 354 N CB -0.681 37.843 38.487 0.062 0.000 1.071 354 N HN 0.794 nan 8.380 nan 0.000 0.555 355 Q N 0.240 120.121 119.800 0.134 0.000 2.353 355 Q HA 0.579 4.919 4.340 -0.000 0.000 0.268 355 Q C -0.577 175.555 176.000 0.221 0.000 1.045 355 Q CA -0.538 55.372 55.803 0.178 0.000 0.811 355 Q CB 1.580 30.434 28.738 0.194 0.000 1.305 355 Q HN 0.318 nan 8.270 nan 0.000 0.447 356 S N 2.008 117.862 115.700 0.257 0.000 2.704 356 S HA 0.876 5.345 4.470 -0.000 0.000 0.296 356 S C -0.915 173.885 174.600 0.333 0.000 1.138 356 S CA -0.710 57.644 58.200 0.256 0.000 0.875 356 S CB 1.242 64.553 63.200 0.185 0.000 1.151 356 S HN 0.592 nan 8.310 nan 0.000 0.500 357 F N -1.346 118.622 119.950 0.031 0.000 2.664 357 F HA 0.884 5.411 4.527 -0.000 0.000 0.317 357 F C -0.795 174.795 175.800 -0.349 0.000 1.108 357 F CA -1.291 56.576 58.000 -0.221 0.000 0.957 357 F CB 1.365 39.994 39.000 -0.620 0.000 1.365 357 F HN 0.965 nan 8.300 nan 0.000 0.475 358 R N 1.893 122.138 120.500 -0.424 0.000 2.795 358 R HA 0.837 5.177 4.340 -0.000 0.000 0.275 358 R C -1.620 174.387 176.300 -0.488 0.000 0.981 358 R CA -0.955 54.660 56.100 -0.809 0.000 0.917 358 R CB 2.541 31.987 30.300 -1.423 0.000 1.202 358 R HN 1.000 nan 8.270 nan 0.000 0.469 359 I N -0.777 119.457 120.570 -0.560 0.000 2.474 359 I HA 0.536 4.706 4.170 -0.000 0.000 0.294 359 I C -1.044 174.938 176.117 -0.225 0.000 1.005 359 I CA -0.752 60.276 61.300 -0.452 0.000 1.113 359 I CB 2.543 39.966 38.000 -0.962 0.000 1.289 359 I HN 0.510 nan 8.210 nan 0.000 0.436 360 T N 6.746 121.320 114.554 0.032 0.000 2.807 360 T HA 0.653 5.003 4.350 -0.000 0.000 0.279 360 T C -0.343 174.476 174.700 0.199 0.000 0.993 360 T CA -0.253 61.887 62.100 0.067 0.000 0.970 360 T CB 1.524 70.402 68.868 0.017 0.000 0.950 360 T HN 0.369 nan 8.240 nan 0.000 0.441 361 I N 3.003 123.678 120.570 0.175 0.000 2.460 361 I HA 0.471 4.641 4.170 -0.000 0.000 0.298 361 I C -0.141 176.085 176.117 0.182 0.000 0.989 361 I CA -0.613 60.795 61.300 0.180 0.000 1.173 361 I CB 1.302 39.446 38.000 0.240 0.000 1.338 361 I HN 0.437 nan 8.210 nan 0.000 0.456 362 L N 6.295 127.573 121.223 0.090 0.000 2.358 362 L HA 0.498 4.838 4.340 -0.000 0.000 0.268 362 L C -1.383 175.369 176.870 -0.197 0.000 1.032 362 L CA -1.562 53.295 54.840 0.028 0.000 0.805 362 L CB 1.010 43.042 42.059 -0.045 0.000 1.253 362 L HN 0.399 nan 8.230 nan 0.000 0.452 363 P HA -0.151 nan 4.420 nan 0.000 0.222 363 P C 0.868 177.845 177.300 -0.538 0.000 1.147 363 P CA 1.051 63.551 63.100 -1.000 0.000 0.790 363 P CB 0.308 31.778 31.700 -0.383 0.000 0.780 364 Q N -0.529 118.981 119.800 -0.483 0.000 2.364 364 Q HA -0.156 4.184 4.340 -0.000 0.000 0.209 364 Q C 2.125 177.984 176.000 -0.235 0.000 0.977 364 Q CA 1.455 56.918 55.803 -0.567 0.000 0.885 364 Q CB -0.388 27.924 28.738 -0.710 0.000 0.941 364 Q HN 0.307 nan 8.270 nan 0.000 0.464 365 Q N -1.884 117.808 119.800 -0.179 0.000 2.287 365 Q HA -0.006 4.334 4.340 -0.000 0.000 0.201 365 Q C 1.175 177.196 176.000 0.035 0.000 0.946 365 Q CA 0.846 56.627 55.803 -0.037 0.000 0.868 365 Q CB 0.038 28.788 28.738 0.018 0.000 0.967 365 Q HN 0.662 nan 8.270 nan 0.000 0.516 366 Y N -1.278 119.037 120.300 0.026 0.000 2.490 366 Y HA 0.387 4.937 4.550 -0.000 0.000 0.281 366 Y C -0.175 175.728 175.900 0.005 0.000 1.174 366 Y CA -0.202 57.894 58.100 -0.007 0.000 1.295 366 Y CB -0.055 38.391 38.460 -0.024 0.000 1.062 366 Y HN -0.162 nan 8.280 nan 0.000 0.522 367 L N 3.190 124.398 121.223 -0.025 0.000 2.277 367 L HA 0.423 4.763 4.340 -0.000 0.000 0.284 367 L C -0.035 176.971 176.870 0.228 0.000 1.028 367 L CA -0.644 54.243 54.840 0.078 0.000 0.835 367 L CB 1.259 43.205 42.059 -0.189 0.000 1.215 367 L HN 0.119 nan 8.230 nan 0.000 0.425 368 R N 5.262 125.911 120.500 0.248 0.000 2.267 368 R HA 0.324 4.664 4.340 -0.000 0.000 0.319 368 R C -2.410 174.065 176.300 0.291 0.000 1.067 368 R CA -1.424 54.814 56.100 0.230 0.000 0.936 368 R CB 0.937 31.315 30.300 0.130 0.000 1.006 368 R HN 0.215 nan 8.270 nan 0.000 0.452 369 P HA -0.045 nan 4.420 nan 0.000 0.267 369 P C -1.129 176.164 177.300 -0.011 0.000 1.205 369 P CA -0.107 63.025 63.100 0.053 0.000 0.765 369 P CB 0.943 32.692 31.700 0.081 0.000 0.828 370 V N -0.048 119.815 119.914 -0.085 0.000 3.007 370 V HA 0.627 4.747 4.120 -0.000 0.000 0.311 370 V C -0.452 175.602 176.094 -0.067 0.000 1.120 370 V CA -1.370 60.904 62.300 -0.043 0.000 0.980 370 V CB 2.174 33.992 31.823 -0.009 0.000 1.033 370 V HN 0.209 nan 8.190 nan 0.000 0.429 371 E N 1.671 121.849 120.200 -0.037 0.000 2.331 371 E HA 0.332 4.681 4.350 -0.000 0.000 0.272 371 E C -0.481 176.098 176.600 -0.035 0.000 1.036 371 E CA 0.071 56.451 56.400 -0.033 0.000 0.864 371 E CB 1.194 30.884 29.700 -0.016 0.000 1.035 371 E HN 0.946 nan 8.360 nan 0.000 0.408 372 D N 2.182 122.560 120.400 -0.038 0.000 2.399 372 D HA -0.026 4.614 4.640 -0.000 0.000 0.241 372 D C 0.859 177.145 176.300 -0.024 0.000 1.133 372 D CA -0.073 53.907 54.000 -0.035 0.000 0.890 372 D CB 1.058 41.836 40.800 -0.036 0.000 1.201 372 D HN 0.258 nan 8.370 nan 0.000 0.432 373 V N 3.075 122.977 119.914 -0.021 0.000 2.453 373 V HA -0.234 3.886 4.120 -0.000 0.000 0.252 373 V C 2.024 178.109 176.094 -0.015 0.000 1.068 373 V CA 2.260 64.551 62.300 -0.015 0.000 1.070 373 V CB -0.935 30.881 31.823 -0.012 0.000 0.664 373 V HN 0.715 nan 8.190 nan 0.000 0.461 374 A N -1.612 121.198 122.820 -0.016 0.000 2.251 374 A HA 0.148 4.468 4.320 -0.000 0.000 0.209 374 A C 1.412 178.988 177.584 -0.013 0.000 1.187 374 A CA 0.941 52.970 52.037 -0.014 0.000 0.823 374 A CB -0.464 18.527 19.000 -0.015 0.000 0.846 374 A HN 0.542 nan 8.150 nan 0.000 0.486 375 T N 0.722 115.267 114.554 -0.015 0.000 4.386 375 T HA -0.240 4.110 4.350 -0.000 0.000 0.320 375 T C 0.845 175.537 174.700 -0.012 0.000 0.916 375 T CA 0.899 62.991 62.100 -0.013 0.000 2.028 375 T CB -2.626 66.236 68.868 -0.011 0.000 1.935 375 T HN 1.319 nan 8.240 nan 0.000 0.894 376 S N 0.690 116.382 115.700 -0.013 0.000 2.680 376 S HA 0.081 4.551 4.470 -0.000 0.000 0.249 376 S C 1.088 175.683 174.600 -0.008 0.000 1.358 376 S CA -0.129 58.065 58.200 -0.010 0.000 0.963 376 S CB 0.444 63.637 63.200 -0.012 0.000 0.984 376 S HN 0.573 nan 8.310 nan 0.000 0.584 377 Q N 0.016 119.814 119.800 -0.003 0.000 2.280 377 Q HA 0.199 4.538 4.340 -0.000 0.000 0.201 377 Q C -0.716 175.291 176.000 0.011 0.000 0.890 377 Q CA -0.213 55.590 55.803 0.000 0.000 0.947 377 Q CB -0.027 28.712 28.738 0.001 0.000 1.081 377 Q HN 0.573 nan 8.270 nan 0.000 0.502 378 D N 1.546 121.951 120.400 0.009 0.000 2.362 378 D HA 0.071 4.711 4.640 -0.000 0.000 0.242 378 D C -0.443 175.868 176.300 0.018 0.000 1.132 378 D CA 0.300 54.316 54.000 0.027 0.000 0.907 378 D CB 0.730 41.535 40.800 0.008 0.000 1.195 378 D HN -0.082 nan 8.370 nan 0.000 0.429 379 D N 0.632 121.072 120.400 0.067 0.000 2.329 379 D HA 0.261 4.901 4.640 -0.000 0.000 0.232 379 D C -0.438 175.815 176.300 -0.079 0.000 1.088 379 D CA -0.183 53.821 54.000 0.005 0.000 0.835 379 D CB 0.632 41.533 40.800 0.168 0.000 1.078 379 D HN 0.178 nan 8.370 nan 0.000 0.495 380 c N 2.648 121.034 118.600 -0.357 0.000 2.562 380 c HA 0.725 5.295 4.570 -0.000 0.000 0.332 380 c C -0.658 173.051 174.090 -0.634 0.000 1.201 380 c CA -0.766 55.379 56.329 -0.307 0.000 1.803 380 c CB 0.377 42.800 42.510 -0.146 0.000 2.328 380 c HN 0.558 nan 8.230 nan 0.000 0.500 381 Y N -0.562 119.798 120.300 0.099 0.000 2.638 381 Y HA 0.579 5.129 4.550 -0.000 0.000 0.335 381 Y C -0.190 175.805 175.900 0.158 0.000 1.155 381 Y CA -1.051 57.131 58.100 0.137 0.000 1.046 381 Y CB 1.200 39.767 38.460 0.178 0.000 1.303 381 Y HN 0.437 nan 8.280 nan 0.000 0.460 382 K N 0.853 121.446 120.400 0.322 0.000 2.318 382 K HA 0.414 4.734 4.320 -0.000 0.000 0.249 382 K C -1.624 175.095 176.600 0.199 0.000 0.942 382 K CA -0.963 55.459 56.287 0.225 0.000 0.808 382 K CB 2.181 34.754 32.500 0.122 0.000 1.189 382 K HN 0.526 nan 8.250 nan 0.000 0.428 383 F N 2.045 121.853 119.950 -0.235 0.000 2.502 383 F HA 0.158 4.685 4.527 -0.000 0.000 0.371 383 F C 0.440 176.198 175.800 -0.070 0.000 1.083 383 F CA -0.510 57.302 58.000 -0.313 0.000 1.174 383 F CB 0.506 38.968 39.000 -0.898 0.000 1.096 383 F HN 0.616 nan 8.300 nan 0.000 0.545 384 A N 8.028 130.714 122.820 -0.223 0.000 2.640 384 A HA 0.415 4.734 4.320 -0.000 0.000 0.282 384 A C 0.017 177.413 177.584 -0.312 0.000 1.357 384 A CA -0.223 51.705 52.037 -0.182 0.000 0.946 384 A CB -1.100 17.888 19.000 -0.019 0.000 1.065 384 A HN 0.622 nan 8.150 nan 0.000 0.541 385 I N 1.125 121.290 120.570 -0.675 0.000 2.466 385 I HA 0.396 4.566 4.170 -0.000 0.000 0.289 385 I C -0.066 175.977 176.117 -0.123 0.000 1.026 385 I CA -0.338 60.689 61.300 -0.455 0.000 1.078 385 I CB 2.283 39.881 38.000 -0.669 0.000 1.249 385 I HN 0.324 nan 8.210 nan 0.000 0.429 386 S N 4.259 119.925 115.700 -0.057 0.000 2.685 386 S HA 0.464 4.934 4.470 -0.000 0.000 0.282 386 S C -0.919 173.333 174.600 -0.579 0.000 1.159 386 S CA -0.926 57.104 58.200 -0.283 0.000 0.833 386 S CB 1.986 65.065 63.200 -0.202 0.000 1.151 386 S HN 0.630 nan 8.310 nan 0.000 0.485 387 Q N 0.439 119.636 119.800 -1.006 0.000 2.327 387 Q HA 0.535 4.875 4.340 -0.000 0.000 0.254 387 Q C -0.615 175.209 176.000 -0.294 0.000 0.952 387 Q CA -0.169 55.205 55.803 -0.716 0.000 0.884 387 Q CB 0.997 29.315 28.738 -0.700 0.000 1.224 387 Q HN 0.761 nan 8.270 nan 0.000 0.422 388 S N 0.693 116.293 115.700 -0.166 0.000 2.570 388 S HA 0.432 4.901 4.470 -0.000 0.000 0.286 388 S C -0.219 174.324 174.600 -0.095 0.000 1.099 388 S CA -0.223 57.907 58.200 -0.117 0.000 0.913 388 S CB 1.599 64.739 63.200 -0.101 0.000 1.085 388 S HN 0.686 nan 8.310 nan 0.000 0.480 389 S N 0.680 116.320 115.700 -0.099 0.000 2.629 389 S HA 0.174 4.644 4.470 -0.000 0.000 0.236 389 S C 0.546 175.052 174.600 -0.156 0.000 1.010 389 S CA 0.335 58.474 58.200 -0.102 0.000 0.981 389 S CB -0.120 63.042 63.200 -0.063 0.000 0.919 389 S HN 0.920 nan 8.310 nan 0.000 0.514 390 T N -1.727 112.728 114.554 -0.166 0.000 3.442 390 T HA 0.637 4.987 4.350 -0.000 0.000 0.295 390 T C 0.779 175.341 174.700 -0.230 0.000 1.007 390 T CA 0.008 61.992 62.100 -0.194 0.000 0.962 390 T CB 0.055 68.834 68.868 -0.150 0.000 1.187 390 T HN 1.294 nan 8.240 nan 0.000 0.490 391 G N 1.100 109.755 108.800 -0.241 0.000 2.710 391 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.668 391 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.668 391 G C -0.452 174.376 174.900 -0.119 0.000 1.320 391 G CA -0.658 44.327 45.100 -0.192 0.000 0.860 391 G HN 0.504 nan 8.290 nan 0.000 0.538 392 T N 0.031 114.543 114.554 -0.070 0.000 2.884 392 T HA 0.487 4.837 4.350 -0.000 0.000 0.298 392 T C 0.364 175.023 174.700 -0.069 0.000 0.998 392 T CA 0.144 62.220 62.100 -0.041 0.000 1.124 392 T CB 1.337 70.204 68.868 -0.003 0.000 0.931 392 T HN 1.119 nan 8.240 nan 0.000 0.531 393 V N 5.170 125.051 119.914 -0.055 0.000 2.349 393 V HA 0.299 4.419 4.120 -0.000 0.000 0.284 393 V C 0.022 176.112 176.094 -0.007 0.000 1.014 393 V CA -0.645 61.625 62.300 -0.049 0.000 0.826 393 V CB 1.240 33.027 31.823 -0.061 0.000 1.009 393 V HN 0.902 nan 8.190 nan 0.000 0.431 394 M N 4.633 124.247 119.600 0.022 0.000 2.497 394 M HA 0.347 4.827 4.480 -0.000 0.000 0.336 394 M C 1.038 177.389 176.300 0.084 0.000 1.378 394 M CA 0.160 55.493 55.300 0.055 0.000 1.375 394 M CB 0.413 33.060 32.600 0.077 0.000 1.337 394 M HN 0.775 nan 8.290 nan 0.000 0.461 395 G N 0.999 109.839 108.800 0.066 0.000 2.553 395 G HA2 0.441 4.401 3.960 -0.000 0.000 0.278 395 G HA3 0.441 4.401 3.960 -0.000 0.000 0.278 395 G C 0.907 175.871 174.900 0.106 0.000 1.349 395 G CA 0.004 45.150 45.100 0.076 0.000 1.037 395 G HN 0.724 nan 8.290 nan 0.000 0.508 396 A N -1.058 121.828 122.820 0.110 0.000 1.917 396 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 396 A C 2.612 180.275 177.584 0.130 0.000 1.182 396 A CA 3.214 55.334 52.037 0.138 0.000 0.633 396 A CB -1.067 18.058 19.000 0.209 0.000 0.819 396 A HN 1.377 nan 8.150 nan 0.000 0.448 397 V N -2.365 117.618 119.914 0.116 0.000 2.594 397 V HA -0.176 3.944 4.120 -0.000 0.000 0.253 397 V C 2.042 178.205 176.094 0.115 0.000 1.069 397 V CA 1.725 64.088 62.300 0.106 0.000 1.082 397 V CB -0.849 31.029 31.823 0.092 0.000 0.680 397 V HN 0.405 nan 8.190 nan 0.000 0.469 398 I N -0.115 120.541 120.570 0.142 0.000 2.400 398 I HA -0.007 4.163 4.170 -0.000 0.000 0.248 398 I C 2.617 178.915 176.117 0.300 0.000 1.109 398 I CA 1.587 63.016 61.300 0.214 0.000 1.425 398 I CB -0.942 37.171 38.000 0.188 0.000 1.094 398 I HN 0.310 nan 8.210 nan 0.000 0.425 399 M N 0.095 119.836 119.600 0.235 0.000 2.279 399 M HA -0.184 4.296 4.480 -0.000 0.000 0.264 399 M C 1.848 178.228 176.300 0.134 0.000 1.062 399 M CA 1.378 56.820 55.300 0.236 0.000 1.099 399 M CB -0.467 32.219 32.600 0.143 0.000 1.394 399 M HN 0.212 nan 8.290 nan 0.000 0.426 400 E N 0.027 120.260 120.200 0.056 0.000 2.333 400 E HA -0.113 4.237 4.350 -0.000 0.000 0.198 400 E C 1.974 178.520 176.600 -0.090 0.000 1.007 400 E CA 0.841 57.230 56.400 -0.020 0.000 0.845 400 E CB -0.156 29.550 29.700 0.010 0.000 0.766 400 E HN 0.624 nan 8.360 nan 0.000 0.507 401 G N -0.178 108.478 108.800 -0.239 0.000 2.777 401 G HA2 0.056 4.016 3.960 -0.000 0.000 0.211 401 G HA3 0.056 4.016 3.960 -0.000 0.000 0.211 401 G C 0.166 174.380 174.900 -1.143 0.000 1.149 401 G CA 0.021 44.675 45.100 -0.745 0.000 0.785 401 G HN -0.002 nan 8.290 nan 0.000 0.536 402 F N -2.434 117.550 119.950 0.055 0.000 2.629 402 F HA 0.504 5.030 4.527 -0.000 0.000 0.316 402 F C -0.965 174.898 175.800 0.106 0.000 1.081 402 F CA -1.901 56.148 58.000 0.082 0.000 0.954 402 F CB 1.263 40.356 39.000 0.156 0.000 1.337 402 F HN -0.123 nan 8.300 nan 0.000 0.474 403 Y N 2.033 122.409 120.300 0.127 0.000 2.341 403 Y HA 0.656 5.206 4.550 -0.000 0.000 0.340 403 Y C -0.994 174.800 175.900 -0.175 0.000 0.997 403 Y CA -1.648 56.441 58.100 -0.017 0.000 1.149 403 Y CB 0.784 39.234 38.460 -0.017 0.000 1.171 403 Y HN 0.306 nan 8.280 nan 0.000 0.494 404 V N 7.403 127.070 119.914 -0.412 0.000 2.384 404 V HA 0.357 4.477 4.120 -0.000 0.000 0.287 404 V C -0.610 174.955 176.094 -0.881 0.000 1.020 404 V CA -1.032 60.805 62.300 -0.772 0.000 0.850 404 V CB 1.333 32.772 31.823 -0.638 0.000 0.987 404 V HN 0.544 nan 8.190 nan 0.000 0.436 405 V N 5.635 124.942 119.914 -1.012 0.000 2.333 405 V HA 0.396 4.516 4.120 -0.000 0.000 0.274 405 V C -0.356 175.246 176.094 -0.820 0.000 1.028 405 V CA -0.249 61.583 62.300 -0.781 0.000 0.851 405 V CB 0.863 32.334 31.823 -0.587 0.000 1.000 405 V HN 0.718 nan 8.190 nan 0.000 0.456 406 F N 2.861 122.293 119.950 -0.863 0.000 2.499 406 F HA 0.267 4.794 4.527 -0.000 0.000 0.353 406 F C 0.879 176.307 175.800 -0.622 0.000 1.196 406 F CA -0.431 56.993 58.000 -0.961 0.000 1.244 406 F CB 0.403 38.265 39.000 -1.896 0.000 1.577 406 F HN 0.430 nan 8.300 nan 0.000 0.614 407 D N 2.861 123.133 120.400 -0.213 0.000 2.508 407 D HA 0.074 4.714 4.640 -0.000 0.000 0.224 407 D C 1.416 177.732 176.300 0.027 0.000 1.171 407 D CA 0.154 54.107 54.000 -0.077 0.000 1.006 407 D CB 0.254 41.020 40.800 -0.058 0.000 1.073 407 D HN 0.441 nan 8.370 nan 0.000 0.513 408 R N 1.651 122.201 120.500 0.083 0.000 2.096 408 R HA -0.095 4.245 4.340 -0.000 0.000 0.235 408 R C 2.109 178.521 176.300 0.187 0.000 1.127 408 R CA 1.378 57.621 56.100 0.238 0.000 0.968 408 R CB -0.040 30.438 30.300 0.296 0.000 0.861 408 R HN 0.354 nan 8.270 nan 0.000 0.440 409 A N 1.135 124.031 122.820 0.128 0.000 1.972 409 A HA -0.144 4.175 4.320 -0.000 0.000 0.219 409 A C 1.680 179.294 177.584 0.050 0.000 1.169 409 A CA 1.272 53.364 52.037 0.092 0.000 0.635 409 A CB -0.156 18.887 19.000 0.073 0.000 0.810 409 A HN 0.223 nan 8.150 nan 0.000 0.446 410 R N -1.615 118.896 120.500 0.018 0.000 2.546 410 R HA 0.229 4.569 4.340 -0.000 0.000 0.320 410 R C -0.046 176.255 176.300 0.002 0.000 1.021 410 R CA 0.055 56.142 56.100 -0.021 0.000 1.088 410 R CB 0.093 30.331 30.300 -0.104 0.000 1.278 410 R HN 0.443 nan 8.270 nan 0.000 0.557 411 K N 2.128 122.565 120.400 0.062 0.000 3.278 411 K HA -0.243 4.077 4.320 -0.000 0.000 0.270 411 K C -1.017 175.642 176.600 0.100 0.000 0.955 411 K CA 0.867 57.214 56.287 0.100 0.000 0.723 411 K CB -0.631 31.907 32.500 0.064 0.000 1.382 411 K HN 0.463 nan 8.250 nan 0.000 0.461 412 R N -0.307 120.249 120.500 0.093 0.000 2.734 412 R HA 0.616 4.956 4.340 -0.000 0.000 0.271 412 R C -0.931 175.426 176.300 0.094 0.000 1.021 412 R CA -1.158 55.012 56.100 0.116 0.000 0.893 412 R CB 1.113 31.456 30.300 0.073 0.000 1.244 412 R HN 0.067 nan 8.270 nan 0.000 0.464 413 I N 1.064 121.693 120.570 0.099 0.000 2.436 413 I HA 0.459 4.629 4.170 -0.000 0.000 0.289 413 I C 0.077 176.084 176.117 -0.183 0.000 1.010 413 I CA -0.912 60.268 61.300 -0.201 0.000 1.098 413 I CB 2.276 40.078 38.000 -0.329 0.000 1.266 413 I HN 0.867 nan 8.210 nan 0.000 0.434 414 G N 5.161 113.611 108.800 -0.583 0.000 2.389 414 G HA2 0.736 4.696 3.960 -0.000 0.000 0.328 414 G HA3 0.736 4.696 3.960 -0.000 0.000 0.328 414 G C -1.323 173.020 174.900 -0.929 0.000 1.133 414 G CA -0.235 44.259 45.100 -1.010 0.000 0.891 414 G HN 0.332 nan 8.290 nan 0.000 0.485 415 F N 0.288 119.899 119.950 -0.565 0.000 2.556 415 F HA 0.729 5.256 4.527 -0.000 0.000 0.314 415 F C 0.370 176.012 175.800 -0.262 0.000 1.106 415 F CA -0.602 57.184 58.000 -0.355 0.000 0.911 415 F CB 2.741 41.571 39.000 -0.284 0.000 1.190 415 F HN 0.719 nan 8.300 nan 0.000 0.448 416 A N 1.573 124.429 122.820 0.059 0.000 2.539 416 A HA 0.752 5.071 4.320 -0.000 0.000 0.296 416 A C -1.377 176.414 177.584 0.344 0.000 1.073 416 A CA -0.853 51.260 52.037 0.127 0.000 0.700 416 A CB 1.185 20.104 19.000 -0.134 0.000 1.296 416 A HN 0.469 nan 8.150 nan 0.000 0.405 417 V N 1.746 121.843 119.914 0.306 0.000 2.540 417 V HA 0.195 4.315 4.120 -0.000 0.000 0.297 417 V C 1.225 177.418 176.094 0.165 0.000 1.024 417 V CA 0.494 62.895 62.300 0.169 0.000 1.105 417 V CB 1.094 32.953 31.823 0.061 0.000 0.938 417 V HN 0.929 nan 8.190 nan 0.000 0.482 418 S N 4.084 119.817 115.700 0.056 0.000 2.549 418 S HA 0.372 4.842 4.470 -0.000 0.000 0.279 418 S C 1.273 175.970 174.600 0.161 0.000 1.321 418 S CA -0.143 58.132 58.200 0.124 0.000 1.054 418 S CB 1.243 64.481 63.200 0.063 0.000 0.899 418 S HN 0.993 nan 8.310 nan 0.000 0.497 419 A N 3.138 126.010 122.820 0.086 0.000 2.172 419 A HA -0.002 4.318 4.320 -0.000 0.000 0.216 419 A C 1.752 179.355 177.584 0.032 0.000 1.154 419 A CA 1.104 53.168 52.037 0.045 0.000 0.701 419 A CB -1.032 17.955 19.000 -0.021 0.000 0.789 419 A HN 1.230 nan 8.150 nan 0.000 0.465 420 c N -0.897 117.725 118.600 0.036 0.000 2.994 420 c HA 0.393 4.963 4.570 -0.000 0.000 0.284 420 c C 0.725 174.815 174.090 0.001 0.000 1.404 420 c CA -0.392 55.936 56.329 -0.002 0.000 1.775 420 c CB -1.904 40.594 42.510 -0.020 0.000 2.458 420 c HN 0.648 nan 8.230 nan 0.000 0.593 421 H N 0.476 119.517 119.070 -0.050 0.000 2.629 421 H HA 0.547 5.103 4.556 -0.000 0.000 0.357 421 H C -0.782 174.535 175.328 -0.018 0.000 1.121 421 H CA -0.133 55.867 56.048 -0.080 0.000 1.406 421 H CB 1.025 30.684 29.762 -0.172 0.000 1.456 421 H HN 0.164 nan 8.280 nan 0.000 0.579 422 V N 5.833 125.655 119.914 -0.153 0.000 2.583 422 V HA 0.195 4.315 4.120 -0.000 0.000 0.287 422 V C 0.632 176.574 176.094 -0.253 0.000 1.051 422 V CA -0.034 62.113 62.300 -0.255 0.000 1.010 422 V CB 0.439 32.140 31.823 -0.203 0.000 0.988 422 V HN 1.052 nan 8.190 nan 0.000 0.478 423 H N 2.459 121.287 119.070 -0.404 0.000 2.950 423 H HA 0.660 5.216 4.556 -0.000 0.000 0.272 423 H C -1.567 173.560 175.328 -0.335 0.000 1.495 423 H CA -0.815 55.025 56.048 -0.346 0.000 1.183 423 H CB 1.728 31.339 29.762 -0.251 0.000 1.867 423 H HN 0.642 nan 8.280 nan 0.000 0.597 424 D N -1.299 119.012 120.400 -0.148 0.000 2.687 424 D HA 0.096 4.736 4.640 -0.000 0.000 0.264 424 D C 1.091 177.357 176.300 -0.055 0.000 1.091 424 D CA -0.554 53.334 54.000 -0.187 0.000 1.123 424 D CB 0.973 41.698 40.800 -0.126 0.000 1.407 424 D HN 0.583 nan 8.370 nan 0.000 0.591 425 E N -0.097 119.942 120.200 -0.268 0.000 2.338 425 E HA -0.121 4.229 4.350 -0.000 0.000 0.197 425 E C 1.090 177.422 176.600 -0.448 0.000 1.007 425 E CA 1.046 57.196 56.400 -0.417 0.000 0.849 425 E CB -0.479 28.809 29.700 -0.686 0.000 0.774 425 E HN 0.583 nan 8.360 nan 0.000 0.506 426 F N 0.653 120.639 119.950 0.061 0.000 2.582 426 F HA 0.306 4.833 4.527 -0.000 0.000 0.290 426 F C 1.449 177.280 175.800 0.051 0.000 1.115 426 F CA -0.132 57.900 58.000 0.053 0.000 1.445 426 F CB 0.453 39.486 39.000 0.055 0.000 1.126 426 F HN -0.236 nan 8.300 nan 0.000 0.574 427 R N -0.746 119.875 120.500 0.202 0.000 2.808 427 R HA 0.576 4.916 4.340 -0.000 0.000 0.272 427 R C -0.962 175.388 176.300 0.083 0.000 0.995 427 R CA -0.610 55.570 56.100 0.133 0.000 0.917 427 R CB 2.225 32.608 30.300 0.139 0.000 1.217 427 R HN -0.180 nan 8.270 nan 0.000 0.471 428 T N -0.246 114.336 114.554 0.046 0.000 2.896 428 T HA 0.642 4.992 4.350 -0.000 0.000 0.297 428 T C -0.909 173.806 174.700 0.026 0.000 1.108 428 T CA -0.429 61.692 62.100 0.035 0.000 1.004 428 T CB 1.605 70.417 68.868 -0.093 0.000 1.159 428 T HN 0.671 nan 8.240 nan 0.000 0.499 429 A N 1.727 124.508 122.820 -0.064 0.000 2.406 429 A HA 0.802 5.122 4.320 -0.000 0.000 0.243 429 A C 0.376 177.871 177.584 -0.149 0.000 1.082 429 A CA 0.128 52.008 52.037 -0.262 0.000 0.786 429 A CB -0.261 18.253 19.000 -0.808 0.000 1.029 429 A HN 1.501 nan 8.150 nan 0.000 0.495 430 A N -0.060 122.780 122.820 0.032 0.000 2.587 430 A HA 0.665 4.985 4.320 -0.000 0.000 0.293 430 A C -1.320 176.356 177.584 0.155 0.000 1.087 430 A CA -0.415 51.668 52.037 0.076 0.000 0.692 430 A CB 1.488 20.508 19.000 0.033 0.000 1.291 430 A HN 1.411 nan 8.150 nan 0.000 0.407 431 V N 1.884 121.863 119.914 0.107 0.000 2.488 431 V HA 0.522 4.642 4.120 -0.000 0.000 0.293 431 V C -0.737 175.317 176.094 -0.067 0.000 1.027 431 V CA -0.340 61.981 62.300 0.036 0.000 0.862 431 V CB 1.093 33.002 31.823 0.144 0.000 1.008 431 V HN 0.973 nan 8.190 nan 0.000 0.428 432 E N 2.884 122.941 120.200 -0.238 0.000 2.408 432 E HA 0.903 5.252 4.350 -0.000 0.000 0.275 432 E C -0.152 176.044 176.600 -0.673 0.000 0.935 432 E CA -0.984 55.217 56.400 -0.332 0.000 0.775 432 E CB 3.138 32.791 29.700 -0.078 0.000 1.277 432 E HN 0.802 nan 8.360 nan 0.000 0.455 433 G N 0.970 109.223 108.800 -0.911 0.000 2.430 433 G HA2 0.504 4.464 3.960 -0.000 0.000 0.300 433 G HA3 0.504 4.464 3.960 -0.000 0.000 0.300 433 G C -3.011 171.543 174.900 -0.576 0.000 1.330 433 G CA -0.774 43.625 45.100 -1.169 0.000 0.813 433 G HN 0.416 nan 8.290 nan 0.000 0.487 434 P HA 0.795 nan 4.420 nan 0.000 0.285 434 P C -1.624 175.330 177.300 -0.577 0.000 1.285 434 P CA -0.642 62.258 63.100 -0.335 0.000 0.854 434 P CB 1.755 33.528 31.700 0.122 0.000 1.180 435 F N -1.257 118.719 119.950 0.042 0.000 2.551 435 F HA 0.288 4.815 4.527 -0.000 0.000 0.316 435 F C 0.168 176.007 175.800 0.065 0.000 1.089 435 F CA -1.127 56.913 58.000 0.066 0.000 0.915 435 F CB 1.968 41.042 39.000 0.124 0.000 1.186 435 F HN -0.086 nan 8.300 nan 0.000 0.456 436 V N 2.278 122.319 119.914 0.213 0.000 2.508 436 V HA 0.353 4.472 4.120 -0.000 0.000 0.281 436 V C -0.162 176.003 176.094 0.117 0.000 1.041 436 V CA 0.262 62.642 62.300 0.134 0.000 1.016 436 V CB 0.726 32.603 31.823 0.090 0.000 0.984 436 V HN 0.833 nan 8.190 nan 0.000 0.478 437 T N 6.534 121.145 114.554 0.095 0.000 2.991 437 T HA 0.587 4.937 4.350 -0.000 0.000 0.303 437 T C -0.525 174.202 174.700 0.046 0.000 1.015 437 T CA -0.483 61.650 62.100 0.055 0.000 1.007 437 T CB 1.245 70.146 68.868 0.055 0.000 1.034 437 T HN 0.325 nan 8.240 nan 0.000 0.446 438 L N 1.669 122.908 121.223 0.025 0.000 2.358 438 L HA 0.525 4.865 4.340 -0.000 0.000 0.268 438 L C 0.074 176.955 176.870 0.019 0.000 1.032 438 L CA -1.031 53.823 54.840 0.024 0.000 0.805 438 L CB 0.576 42.645 42.059 0.016 0.000 1.253 438 L HN 0.613 nan 8.230 nan 0.000 0.452 439 D N 0.726 121.138 120.400 0.020 0.000 2.702 439 D HA -0.232 4.408 4.640 -0.000 0.000 0.233 439 D C 1.094 177.407 176.300 0.022 0.000 1.164 439 D CA 0.866 54.876 54.000 0.017 0.000 0.638 439 D CB -0.598 40.207 40.800 0.007 0.000 1.041 439 D HN 0.558 nan 8.370 nan 0.000 0.422 440 M N -0.541 119.079 119.600 0.033 0.000 2.279 440 M HA -0.146 4.334 4.480 -0.000 0.000 0.264 440 M C 1.950 178.278 176.300 0.047 0.000 1.062 440 M CA 1.350 56.675 55.300 0.041 0.000 1.099 440 M CB -0.138 32.494 32.600 0.053 0.000 1.394 440 M HN 0.085 nan 8.290 nan 0.000 0.426 441 E N 0.398 120.624 120.200 0.043 0.000 2.268 441 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 441 E C 1.228 177.852 176.600 0.039 0.000 0.995 441 E CA 0.653 57.079 56.400 0.043 0.000 0.836 441 E CB -0.088 29.632 29.700 0.034 0.000 0.763 441 E HN 0.471 nan 8.360 nan 0.000 0.491 442 D N 0.001 120.419 120.400 0.030 0.000 2.312 442 D HA -0.081 4.559 4.640 -0.000 0.000 0.211 442 D C 1.516 177.838 176.300 0.036 0.000 0.964 442 D CA 0.541 54.555 54.000 0.023 0.000 0.877 442 D CB 0.004 40.810 40.800 0.009 0.000 0.924 442 D HN 0.251 nan 8.370 nan 0.000 0.515 443 c N 0.749 119.378 118.600 0.048 0.000 2.468 443 c HA 0.149 4.719 4.570 -0.000 0.000 0.277 443 c C 1.668 175.822 174.090 0.107 0.000 1.400 443 c CA -0.281 56.085 56.329 0.063 0.000 1.770 443 c CB -0.943 41.610 42.510 0.073 0.000 1.905 443 c HN 0.197 nan 8.230 nan 0.000 0.519 444 G N -0.958 107.907 108.800 0.108 0.000 2.442 444 G HA2 0.368 4.328 3.960 -0.000 0.000 0.249 444 G HA3 0.368 4.328 3.960 -0.000 0.000 0.249 444 G C -0.972 174.037 174.900 0.183 0.000 1.263 444 G CA 0.069 45.257 45.100 0.146 0.000 0.846 444 G HN 0.417 nan 8.290 nan 0.000 0.555 445 Y N 2.201 122.565 120.300 0.105 0.000 2.334 445 Y HA 0.431 4.980 4.550 -0.000 0.000 0.328 445 Y C 0.250 176.211 175.900 0.102 0.000 1.130 445 Y CA -0.984 57.186 58.100 0.117 0.000 1.163 445 Y CB 1.128 39.702 38.460 0.189 0.000 1.207 445 Y HN 0.502 nan 8.280 nan 0.000 0.471 446 N N 0.000 118.292 118.700 -0.680 0.000 1.763 446 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 446 N CA 0.000 52.764 53.050 -0.476 0.000 0.885 446 N CB 0.000 38.321 38.487 -0.277 0.000 1.341 446 N HN 0.000 nan 8.380 nan 0.000 0.667