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 2odl_1_A DATA FIRST_RESID 70 DATA SEQUENCE GLQGXDVVHG TATXQVDGNK TIIRNSVDAI INWKQFNIDQ NEXVQFLQEN DATA SEQUENCE NNSAVFNRVT SNQISQLKGI LDSNGQVFLI NPNGITIGKD AIINTNGFTA DATA SEQUENCE STLDISNENI KARNFTFEQT KDKALAEIVN HGLITVGKDG SVNLIGGKVK DATA SEQUENCE NEGVISVNGG SISLLAGQKI TISDIINPTI TYSIAAPENE AVNLGDIFAK DATA SEQUENCE GGNINVRAAT IRNQGKLSAD SVSKDKSGNI VLSAKEGEAE IGGVISAQNQ DATA SEQUENCE QAKGGKLXIT GDKVTLKTGA VIDLSGKEGG ETYLGGDERG EGKNGIQLAK DATA SEQUENCE KTSLEKGSTI NVSGKEKGGR AIVWGDIALI DGNINAQGSG DIAKTGGFVE DATA SEQUENCE TSGHDLFIKD NAIVDAKEWL LD 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 70 G HA2 0.000 nan 3.960 nan 0.000 0.244 70 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 70 G C 0.000 174.796 174.900 -0.174 0.000 0.946 70 G CA 0.000 45.025 45.100 -0.125 0.000 0.502 71 L N 2.194 123.284 121.223 -0.222 0.000 2.278 71 L HA 0.504 4.843 4.340 -0.002 0.000 0.287 71 L C -0.059 176.863 176.870 0.086 0.000 1.072 71 L CA -0.035 54.659 54.840 -0.244 0.000 0.819 71 L CB 0.994 42.816 42.059 -0.394 0.000 1.176 71 L HN 0.140 nan 8.230 nan 0.000 0.435 72 Q N 2.642 122.584 119.800 0.236 0.000 2.397 72 Q HA 0.650 4.989 4.340 -0.002 0.000 0.275 72 Q C 0.131 176.358 176.000 0.378 0.000 1.090 72 Q CA -0.654 55.308 55.803 0.265 0.000 0.809 72 Q CB 2.883 31.712 28.738 0.152 0.000 1.362 72 Q HN 0.778 nan 8.270 nan 0.000 0.431 76 V N 3.991 123.818 119.914 -0.145 0.000 2.415 76 V HA 0.146 4.265 4.120 -0.002 0.000 0.267 76 V C 1.817 177.890 176.094 -0.034 0.000 1.042 76 V CA 0.062 62.314 62.300 -0.080 0.000 1.000 76 V CB 0.821 32.613 31.823 -0.052 0.000 1.015 76 V HN 0.558 nan 8.190 nan 0.000 0.478 77 V N 1.452 121.366 119.914 0.000 0.000 3.644 77 V HA 0.345 4.464 4.120 -0.002 0.000 0.267 77 V C 0.469 176.620 176.094 0.096 0.000 1.277 77 V CA 0.499 62.814 62.300 0.026 0.000 1.096 77 V CB -0.530 31.302 31.823 0.014 0.000 0.828 77 V HN 0.878 nan 8.190 nan 0.000 0.446 78 H N -0.357 118.707 119.070 -0.011 0.000 2.966 78 H HA 0.628 5.183 4.556 -0.002 0.000 0.347 78 H C 0.141 175.481 175.328 0.020 0.000 1.048 78 H CA 0.331 56.376 56.048 -0.005 0.000 1.295 78 H CB 1.355 31.105 29.762 -0.020 0.000 1.744 78 H HN 0.652 nan 8.280 nan 0.000 0.513 79 G N 2.360 110.851 108.800 -0.515 0.000 2.527 79 G HA2 0.045 4.004 3.960 -0.002 0.000 0.227 79 G HA3 0.045 4.004 3.960 -0.002 0.000 0.227 79 G C -0.421 174.399 174.900 -0.133 0.000 1.291 79 G CA -0.085 44.803 45.100 -0.353 0.000 0.904 79 G HN 1.440 nan 8.290 nan 0.000 0.577 80 T N -2.823 111.693 114.554 -0.063 0.000 2.912 80 T HA 0.944 5.293 4.350 -0.002 0.000 0.299 80 T C -0.425 174.289 174.700 0.024 0.000 1.052 80 T CA 0.532 62.620 62.100 -0.021 0.000 0.996 80 T CB 1.802 70.658 68.868 -0.020 0.000 1.070 80 T HN 2.563 nan 8.240 nan 0.000 0.465 81 A N 2.299 125.138 122.820 0.032 0.000 2.465 81 A HA 0.808 5.127 4.320 -0.002 0.000 0.292 81 A C 0.103 177.715 177.584 0.047 0.000 1.041 81 A CA -0.548 51.530 52.037 0.069 0.000 0.718 81 A CB 1.303 20.377 19.000 0.123 0.000 1.266 81 A HN 1.470 nan 8.150 nan 0.000 0.403 85 V N 3.377 123.283 119.914 -0.013 0.000 2.370 85 V HA 0.403 4.522 4.120 -0.002 0.000 0.283 85 V C -0.596 175.487 176.094 -0.019 0.000 1.023 85 V CA -0.336 61.951 62.300 -0.021 0.000 0.857 85 V CB 1.562 33.376 31.823 -0.015 0.000 0.985 85 V HN 0.697 nan 8.190 nan 0.000 0.443 86 D N 3.746 124.131 120.400 -0.024 0.000 2.404 86 D HA 0.545 5.184 4.640 -0.002 0.000 0.267 86 D C 0.650 176.936 176.300 -0.022 0.000 1.194 86 D CA 0.957 54.945 54.000 -0.020 0.000 0.910 86 D CB 0.888 41.677 40.800 -0.018 0.000 1.090 86 D HN 0.808 nan 8.370 nan 0.000 0.511 87 G N 4.050 112.837 108.800 -0.020 0.000 2.543 87 G HA2 -0.369 3.590 3.960 -0.002 0.000 0.286 87 G HA3 -0.369 3.590 3.960 -0.002 0.000 0.286 87 G C 0.883 175.765 174.900 -0.029 0.000 1.153 87 G CA 0.099 45.186 45.100 -0.022 0.000 0.968 87 G HN 0.486 nan 8.290 nan 0.000 0.544 88 N N 1.696 120.377 118.700 -0.031 0.000 2.449 88 N HA 0.134 4.873 4.740 -0.002 0.000 0.191 88 N C 0.562 176.042 175.510 -0.050 0.000 1.161 88 N CA 1.044 54.070 53.050 -0.040 0.000 0.863 88 N CB 0.361 38.826 38.487 -0.036 0.000 0.980 88 N HN 0.653 nan 8.380 nan 0.000 0.458 89 K N 0.090 120.462 120.400 -0.047 0.000 2.292 89 K HA 0.333 4.652 4.320 -0.002 0.000 0.257 89 K C -1.055 175.507 176.600 -0.064 0.000 0.940 89 K CA -0.365 55.888 56.287 -0.057 0.000 0.811 89 K CB 1.115 33.588 32.500 -0.045 0.000 1.120 89 K HN -0.228 nan 8.250 nan 0.000 0.428 90 T N 4.791 119.291 114.554 -0.090 0.000 2.779 90 T HA 0.460 4.808 4.350 -0.002 0.000 0.280 90 T C -0.620 174.005 174.700 -0.125 0.000 0.987 90 T CA -0.545 61.495 62.100 -0.100 0.000 0.966 90 T CB 0.486 69.277 68.868 -0.128 0.000 0.933 90 T HN 0.395 nan 8.240 nan 0.000 0.442 91 I N 3.921 124.434 120.570 -0.095 0.000 2.362 91 I HA 0.434 4.602 4.170 -0.002 0.000 0.289 91 I C -0.272 175.784 176.117 -0.101 0.000 0.994 91 I CA -0.365 60.875 61.300 -0.099 0.000 1.158 91 I CB 1.183 39.155 38.000 -0.048 0.000 1.315 91 I HN 0.533 nan 8.210 nan 0.000 0.451 92 I N 6.366 126.827 120.570 -0.181 0.000 2.330 92 I HA 0.420 4.589 4.170 -0.002 0.000 0.289 92 I C 0.063 176.190 176.117 0.016 0.000 1.001 92 I CA -0.613 60.624 61.300 -0.106 0.000 1.193 92 I CB 0.794 38.640 38.000 -0.255 0.000 1.345 92 I HN 0.423 nan 8.210 nan 0.000 0.461 93 R N 5.274 125.809 120.500 0.058 0.000 2.198 93 R HA 0.298 4.637 4.340 -0.002 0.000 0.339 93 R C -0.649 175.722 176.300 0.118 0.000 1.020 93 R CA -0.517 55.634 56.100 0.086 0.000 0.864 93 R CB 0.579 30.911 30.300 0.054 0.000 1.105 93 R HN 0.684 nan 8.270 nan 0.000 0.463 94 N N -0.083 118.715 118.700 0.164 0.000 2.384 94 N HA 0.290 5.028 4.740 -0.002 0.000 0.301 94 N C -0.522 175.054 175.510 0.110 0.000 1.133 94 N CA -0.937 52.209 53.050 0.159 0.000 0.853 94 N CB 1.531 40.165 38.487 0.246 0.000 1.241 94 N HN 0.357 nan 8.380 nan 0.000 0.502 95 S N 0.099 115.846 115.700 0.078 0.000 2.600 95 S HA 0.230 4.699 4.470 -0.002 0.000 0.265 95 S C 0.252 174.897 174.600 0.075 0.000 1.325 95 S CA -1.029 57.203 58.200 0.053 0.000 1.002 95 S CB 0.512 63.717 63.200 0.008 0.000 0.921 95 S HN 0.458 nan 8.310 nan 0.000 0.554 96 V N 2.692 122.648 119.914 0.070 0.000 2.493 96 V HA 0.103 4.222 4.120 -0.002 0.000 0.292 96 V C 0.070 176.250 176.094 0.144 0.000 1.016 96 V CA 0.597 62.953 62.300 0.093 0.000 1.097 96 V CB -0.851 31.021 31.823 0.082 0.000 0.947 96 V HN 1.037 nan 8.190 nan 0.000 0.479 97 D N 1.477 121.988 120.400 0.186 0.000 3.017 97 D HA -0.159 4.480 4.640 -0.002 0.000 0.220 97 D C 0.566 177.121 176.300 0.425 0.000 1.141 97 D CA 1.200 55.414 54.000 0.357 0.000 0.848 97 D CB -1.126 39.884 40.800 0.350 0.000 1.102 97 D HN 0.951 nan 8.370 nan 0.000 0.427 98 A N 0.116 123.105 122.820 0.283 0.000 2.483 98 A HA 0.462 4.781 4.320 -0.002 0.000 0.238 98 A C 0.669 178.461 177.584 0.347 0.000 1.070 98 A CA 0.259 52.446 52.037 0.251 0.000 0.770 98 A CB 0.422 19.511 19.000 0.148 0.000 1.008 98 A HN 0.308 nan 8.150 nan 0.000 0.497 99 I N 1.921 122.663 120.570 0.287 0.000 2.406 99 I HA 0.401 4.569 4.170 -0.002 0.000 0.290 99 I C -0.691 175.516 176.117 0.150 0.000 0.999 99 I CA -0.094 61.349 61.300 0.238 0.000 1.124 99 I CB 1.510 39.587 38.000 0.128 0.000 1.289 99 I HN 0.445 nan 8.210 nan 0.000 0.441 100 I N 5.593 126.256 120.570 0.155 0.000 2.466 100 I HA 0.364 4.533 4.170 -0.002 0.000 0.289 100 I C -0.542 175.550 176.117 -0.043 0.000 1.026 100 I CA -0.726 60.572 61.300 -0.003 0.000 1.078 100 I CB 1.570 39.582 38.000 0.019 0.000 1.249 100 I HN 0.479 nan 8.210 nan 0.000 0.429 101 N N 4.656 123.263 118.700 -0.154 0.000 2.508 101 N HA 0.502 5.241 4.740 -0.002 0.000 0.285 101 N C -1.504 173.862 175.510 -0.239 0.000 1.144 101 N CA -0.237 52.779 53.050 -0.057 0.000 0.978 101 N CB 1.190 39.675 38.487 -0.004 0.000 1.180 101 N HN 0.416 nan 8.380 nan 0.000 0.484 102 W N -0.169 121.224 121.300 0.155 0.000 3.138 102 W HA 0.386 5.045 4.660 -0.001 0.000 0.331 102 W C 1.045 177.649 176.519 0.142 0.000 1.166 102 W CA -0.634 56.819 57.345 0.180 0.000 1.212 102 W CB 1.450 31.087 29.460 0.294 0.000 1.399 102 W HN 0.406 nan 8.180 nan 0.000 0.514 103 K N 0.498 121.112 120.400 0.357 0.000 2.167 103 K HA -0.034 4.285 4.320 -0.002 0.000 0.203 103 K C 0.332 177.080 176.600 0.246 0.000 1.052 103 K CA 0.964 57.396 56.287 0.242 0.000 0.956 103 K CB 0.443 33.045 32.500 0.170 0.000 0.735 103 K HN 0.419 nan 8.250 nan 0.000 0.451 104 Q N -0.363 119.619 119.800 0.304 0.000 2.284 104 Q HA 0.235 4.574 4.340 -0.002 0.000 0.269 104 Q C -1.898 174.207 176.000 0.175 0.000 1.026 104 Q CA -0.508 55.420 55.803 0.210 0.000 0.831 104 Q CB 1.327 30.138 28.738 0.121 0.000 1.322 104 Q HN 0.046 nan 8.270 nan 0.000 0.419 105 F N 4.245 124.173 119.950 -0.036 0.000 2.564 105 F HA 0.490 5.015 4.527 -0.003 0.000 0.361 105 F C -1.147 174.581 175.800 -0.120 0.000 1.161 105 F CA -0.213 57.659 58.000 -0.214 0.000 1.198 105 F CB 0.585 39.421 39.000 -0.272 0.000 1.424 105 F HN 0.489 nan 8.300 nan 0.000 0.517 106 N N 4.867 123.428 118.700 -0.232 0.000 2.272 106 N HA 0.647 5.386 4.740 -0.002 0.000 0.305 106 N C -1.306 174.052 175.510 -0.253 0.000 1.103 106 N CA -0.873 52.094 53.050 -0.137 0.000 0.791 106 N CB 2.447 40.894 38.487 -0.067 0.000 1.356 106 N HN 0.238 nan 8.380 nan 0.000 0.486 107 I N 1.576 122.053 120.570 -0.155 0.000 2.448 107 I HA 0.229 4.398 4.170 -0.002 0.000 0.281 107 I C -0.858 175.207 176.117 -0.087 0.000 1.027 107 I CA -0.778 60.429 61.300 -0.156 0.000 1.111 107 I CB 1.282 39.198 38.000 -0.140 0.000 1.236 107 I HN 0.350 nan 8.210 nan 0.000 0.452 108 D N 3.668 124.018 120.400 -0.083 0.000 2.371 108 D HA 0.035 4.673 4.640 -0.002 0.000 0.242 108 D C 1.003 177.275 176.300 -0.047 0.000 1.218 108 D CA -0.137 53.831 54.000 -0.054 0.000 0.945 108 D CB 0.875 41.646 40.800 -0.049 0.000 1.137 108 D HN 0.484 nan 8.370 nan 0.000 0.464 109 Q N -0.120 119.659 119.800 -0.035 0.000 2.135 109 Q HA -0.129 4.210 4.340 -0.002 0.000 0.204 109 Q C 0.599 176.580 176.000 -0.032 0.000 0.981 109 Q CA 1.311 57.096 55.803 -0.030 0.000 0.856 109 Q CB 0.175 28.898 28.738 -0.025 0.000 0.902 109 Q HN 0.316 nan 8.270 nan 0.000 0.425 110 N N 0.036 118.715 118.700 -0.034 0.000 2.235 110 N HA 0.067 4.806 4.740 -0.002 0.000 0.209 110 N C -0.477 175.009 175.510 -0.040 0.000 1.122 110 N CA 0.172 53.202 53.050 -0.033 0.000 0.845 110 N CB 0.568 39.039 38.487 -0.028 0.000 1.004 110 N HN 0.309 nan 8.380 nan 0.000 0.499 114 Q N 3.600 123.312 119.800 -0.147 0.000 2.330 114 Q HA 0.686 5.025 4.340 -0.002 0.000 0.269 114 Q C -1.988 173.914 176.000 -0.163 0.000 1.022 114 Q CA -0.622 55.143 55.803 -0.062 0.000 0.796 114 Q CB 1.763 30.483 28.738 -0.030 0.000 1.271 114 Q HN 0.617 nan 8.270 nan 0.000 0.450 115 F N 3.925 123.919 119.950 0.072 0.000 2.334 115 F HA 0.323 4.849 4.527 -0.002 0.000 0.367 115 F C -0.143 175.695 175.800 0.065 0.000 1.115 115 F CA -0.572 57.482 58.000 0.091 0.000 1.116 115 F CB 0.998 40.067 39.000 0.115 0.000 1.230 115 F HN 0.439 nan 8.300 nan 0.000 0.484 116 L N 5.671 126.992 121.223 0.165 0.000 2.282 116 L HA 0.356 4.695 4.340 -0.002 0.000 0.287 116 L C -0.442 176.504 176.870 0.127 0.000 1.075 116 L CA -0.156 54.753 54.840 0.115 0.000 0.839 116 L CB 0.138 42.235 42.059 0.063 0.000 1.219 116 L HN 0.628 nan 8.230 nan 0.000 0.434 117 Q N 2.652 122.525 119.800 0.121 0.000 2.195 117 Q HA 0.223 4.562 4.340 -0.002 0.000 0.250 117 Q C 0.171 176.214 176.000 0.072 0.000 0.988 117 Q CA -0.715 55.150 55.803 0.104 0.000 0.911 117 Q CB 1.645 30.442 28.738 0.099 0.000 1.258 117 Q HN 0.583 nan 8.270 nan 0.000 0.475 118 E N 0.212 120.450 120.200 0.064 0.000 2.208 118 E HA -0.132 4.217 4.350 -0.002 0.000 0.193 118 E C -0.195 176.432 176.600 0.044 0.000 0.988 118 E CA 0.878 57.308 56.400 0.050 0.000 0.828 118 E CB 0.137 29.865 29.700 0.046 0.000 0.763 118 E HN 0.534 nan 8.360 nan 0.000 0.478 119 N N -1.838 116.890 118.700 0.046 0.000 3.020 119 N HA 0.101 4.840 4.740 -0.002 0.000 0.248 119 N C -0.417 175.118 175.510 0.041 0.000 1.480 119 N CA -0.717 52.357 53.050 0.040 0.000 0.874 119 N CB 0.253 38.762 38.487 0.037 0.000 1.433 119 N HN -0.316 nan 8.380 nan 0.000 0.530 120 N N -0.519 118.203 118.700 0.036 0.000 2.515 120 N HA 0.010 4.749 4.740 -0.002 0.000 0.185 120 N C -0.245 175.285 175.510 0.032 0.000 1.109 120 N CA 0.583 53.654 53.050 0.034 0.000 0.903 120 N CB -0.566 37.939 38.487 0.030 0.000 0.969 120 N HN 0.604 nan 8.380 nan 0.000 0.450 121 N N -0.952 117.769 118.700 0.034 0.000 2.236 121 N HA 0.010 4.749 4.740 -0.002 0.000 0.196 121 N C 0.124 175.657 175.510 0.038 0.000 1.114 121 N CA -0.127 52.945 53.050 0.036 0.000 0.859 121 N CB 0.439 38.950 38.487 0.041 0.000 0.982 121 N HN -0.085 nan 8.380 nan 0.000 0.493 122 S N 0.574 116.297 115.700 0.037 0.000 2.572 122 S HA 0.543 5.012 4.470 -0.002 0.000 0.279 122 S C -0.065 174.532 174.600 -0.004 0.000 1.341 122 S CA -0.717 57.505 58.200 0.037 0.000 1.043 122 S CB 0.520 63.749 63.200 0.048 0.000 0.887 122 S HN 0.275 nan 8.310 nan 0.000 0.516 123 A N 3.414 126.212 122.820 -0.037 0.000 2.354 123 A HA 0.815 5.134 4.320 -0.002 0.000 0.321 123 A C -0.746 176.669 177.584 -0.281 0.000 1.125 123 A CA -0.729 51.177 52.037 -0.218 0.000 0.799 123 A CB 1.734 20.522 19.000 -0.353 0.000 1.293 123 A HN 1.117 nan 8.150 nan 0.000 0.452 124 V N 1.305 120.943 119.914 -0.460 0.000 2.638 124 V HA 0.730 4.849 4.120 -0.002 0.000 0.306 124 V C -1.905 173.891 176.094 -0.496 0.000 1.052 124 V CA -0.662 61.442 62.300 -0.326 0.000 0.885 124 V CB 1.373 33.070 31.823 -0.210 0.000 0.999 124 V HN 0.698 nan 8.190 nan 0.000 0.424 125 F N 5.832 125.787 119.950 0.009 0.000 2.426 125 F HA 0.595 5.121 4.527 -0.002 0.000 0.348 125 F C 0.554 176.420 175.800 0.110 0.000 1.124 125 F CA -0.515 57.495 58.000 0.017 0.000 1.008 125 F CB 1.530 40.450 39.000 -0.134 0.000 1.139 125 F HN 0.427 nan 8.300 nan 0.000 0.452 126 N N 3.532 122.395 118.700 0.272 0.000 2.342 126 N HA 0.421 5.159 4.740 -0.002 0.000 0.293 126 N C -1.095 174.568 175.510 0.255 0.000 1.026 126 N CA -0.703 52.525 53.050 0.296 0.000 0.857 126 N CB 2.777 41.274 38.487 0.017 0.000 1.256 126 N HN 0.602 nan 8.380 nan 0.000 0.484 127 R N 1.881 122.590 120.500 0.347 0.000 2.532 127 R HA 0.372 4.710 4.340 -0.002 0.000 0.297 127 R C -1.385 175.104 176.300 0.314 0.000 0.984 127 R CA -0.541 55.715 56.100 0.259 0.000 0.884 127 R CB 1.260 31.679 30.300 0.198 0.000 1.182 127 R HN 0.226 nan 8.270 nan 0.000 0.442 128 V N 4.185 124.243 119.914 0.240 0.000 2.432 128 V HA 0.129 4.248 4.120 -0.002 0.000 0.271 128 V C 1.258 177.460 176.094 0.180 0.000 1.046 128 V CA 0.030 62.480 62.300 0.251 0.000 0.945 128 V CB 1.298 33.245 31.823 0.207 0.000 0.992 128 V HN 1.000 nan 8.190 nan 0.000 0.471 129 T N -0.345 114.312 114.554 0.173 0.000 3.069 129 T HA 0.119 4.468 4.350 -0.002 0.000 0.252 129 T C 0.898 175.660 174.700 0.103 0.000 1.053 129 T CA 0.353 62.525 62.100 0.121 0.000 0.964 129 T CB 0.202 69.131 68.868 0.102 0.000 1.005 129 T HN 0.679 nan 8.240 nan 0.000 0.532 130 S N 1.599 117.369 115.700 0.117 0.000 2.590 130 S HA 0.404 4.873 4.470 -0.002 0.000 0.282 130 S C 0.700 175.352 174.600 0.086 0.000 1.136 130 S CA -0.795 57.463 58.200 0.096 0.000 1.030 130 S CB 0.305 63.569 63.200 0.106 0.000 1.195 130 S HN 0.099 nan 8.310 nan 0.000 0.506 131 N N 0.297 119.042 118.700 0.074 0.000 2.270 131 N HA 0.182 4.921 4.740 -0.002 0.000 0.198 131 N C -0.487 175.064 175.510 0.067 0.000 1.117 131 N CA 0.125 53.214 53.050 0.064 0.000 0.845 131 N CB -0.123 38.395 38.487 0.052 0.000 0.980 131 N HN 0.526 nan 8.380 nan 0.000 0.486 132 Q N 0.984 120.833 119.800 0.082 0.000 2.314 132 Q HA 0.309 4.648 4.340 -0.002 0.000 0.257 132 Q C -0.248 175.803 176.000 0.085 0.000 0.975 132 Q CA -0.210 55.642 55.803 0.081 0.000 0.933 132 Q CB 0.408 29.201 28.738 0.092 0.000 1.195 132 Q HN 0.192 nan 8.270 nan 0.000 0.426 133 I N 2.075 122.687 120.570 0.070 0.000 2.815 133 I HA -0.082 4.087 4.170 -0.002 0.000 0.291 133 I C 0.296 176.463 176.117 0.083 0.000 1.209 133 I CA 0.383 61.724 61.300 0.069 0.000 1.431 133 I CB 0.587 38.621 38.000 0.056 0.000 1.351 133 I HN 0.495 nan 8.210 nan 0.000 0.585 134 S N 5.936 121.693 115.700 0.096 0.000 2.448 134 S HA 0.160 4.629 4.470 -0.002 0.000 0.279 134 S C -0.182 174.479 174.600 0.102 0.000 1.195 134 S CA -0.710 57.565 58.200 0.126 0.000 1.051 134 S CB 0.374 63.675 63.200 0.168 0.000 0.948 134 S HN 0.372 nan 8.310 nan 0.000 0.493 135 Q N 3.494 123.342 119.800 0.080 0.000 2.466 135 Q HA 0.312 4.651 4.340 -0.002 0.000 0.242 135 Q C -0.821 175.207 176.000 0.046 0.000 1.046 135 Q CA -0.090 55.747 55.803 0.058 0.000 0.841 135 Q CB 0.961 29.719 28.738 0.035 0.000 1.193 135 Q HN 0.608 nan 8.270 nan 0.000 0.508 136 L N 2.901 124.163 121.223 0.064 0.000 2.315 136 L HA 0.319 4.657 4.340 -0.002 0.000 0.278 136 L C 1.074 177.956 176.870 0.020 0.000 1.088 136 L CA -0.084 54.784 54.840 0.046 0.000 0.899 136 L CB 0.367 42.476 42.059 0.083 0.000 1.277 136 L HN 0.339 nan 8.230 nan 0.000 0.431 137 K N 1.143 121.541 120.400 -0.004 0.000 2.370 137 K HA 0.202 4.521 4.320 -0.002 0.000 0.194 137 K C 1.208 177.796 176.600 -0.021 0.000 1.070 137 K CA 0.162 56.445 56.287 -0.007 0.000 0.998 137 K CB 1.049 33.542 32.500 -0.012 0.000 0.911 137 K HN 0.682 nan 8.250 nan 0.000 0.533 138 G N 0.933 109.712 108.800 -0.034 0.000 3.075 138 G HA2 0.440 4.399 3.960 -0.002 0.000 0.156 138 G HA3 0.440 4.399 3.960 -0.002 0.000 0.156 138 G C -0.484 174.389 174.900 -0.044 0.000 1.403 138 G CA -0.658 44.417 45.100 -0.041 0.000 1.033 138 G HN -0.046 nan 8.290 nan 0.000 0.589 139 I N 0.701 121.242 120.570 -0.048 0.000 2.354 139 I HA 0.370 4.539 4.170 -0.002 0.000 0.292 139 I C -1.227 174.866 176.117 -0.040 0.000 0.989 139 I CA -0.512 60.761 61.300 -0.045 0.000 1.188 139 I CB 1.845 39.822 38.000 -0.038 0.000 1.342 139 I HN 0.105 nan 8.210 nan 0.000 0.457 140 L N 7.598 128.799 121.223 -0.037 0.000 2.349 140 L HA 0.547 4.886 4.340 -0.002 0.000 0.278 140 L C -1.142 175.740 176.870 0.020 0.000 0.996 140 L CA -0.012 54.838 54.840 0.017 0.000 0.825 140 L CB 1.209 43.288 42.059 0.035 0.000 1.243 140 L HN 0.637 nan 8.230 nan 0.000 0.412 141 D N 2.408 122.855 120.400 0.078 0.000 2.581 141 D HA 0.808 5.446 4.640 -0.002 0.000 0.232 141 D C -1.203 175.187 176.300 0.150 0.000 1.143 141 D CA -0.665 53.380 54.000 0.074 0.000 0.881 141 D CB 2.033 42.850 40.800 0.029 0.000 1.500 141 D HN 0.420 nan 8.370 nan 0.000 0.458 142 S N -0.639 115.132 115.700 0.119 0.000 2.558 142 S HA 0.268 4.737 4.470 -0.002 0.000 0.277 142 S C -0.195 174.457 174.600 0.088 0.000 1.143 142 S CA -0.609 57.678 58.200 0.145 0.000 0.865 142 S CB 0.951 64.265 63.200 0.191 0.000 1.102 142 S HN 0.591 nan 8.310 nan 0.000 0.454 143 N N 2.187 120.936 118.700 0.083 0.000 2.457 143 N HA 0.122 4.861 4.740 -0.002 0.000 0.180 143 N C 0.830 176.371 175.510 0.051 0.000 1.050 143 N CA 0.804 53.888 53.050 0.058 0.000 0.906 143 N CB -0.225 38.293 38.487 0.052 0.000 0.968 143 N HN 0.562 nan 8.380 nan 0.000 0.445 144 G N -0.171 108.665 108.800 0.058 0.000 2.990 144 G HA2 0.418 4.377 3.960 -0.002 0.000 0.208 144 G HA3 0.418 4.377 3.960 -0.002 0.000 0.208 144 G C -0.930 173.981 174.900 0.018 0.000 1.334 144 G CA -0.588 44.533 45.100 0.036 0.000 1.024 144 G HN 0.164 nan 8.290 nan 0.000 0.574 145 Q N -0.722 119.066 119.800 -0.020 0.000 2.230 145 Q HA 0.556 4.895 4.340 -0.002 0.000 0.253 145 Q C -1.112 174.817 176.000 -0.118 0.000 0.919 145 Q CA -0.550 55.226 55.803 -0.046 0.000 0.908 145 Q CB 2.564 31.264 28.738 -0.064 0.000 1.245 145 Q HN 0.170 nan 8.270 nan 0.000 0.437 146 V N 2.776 122.648 119.914 -0.070 0.000 2.487 146 V HA 0.442 4.561 4.120 -0.002 0.000 0.298 146 V C -1.125 174.904 176.094 -0.108 0.000 1.028 146 V CA -0.728 61.484 62.300 -0.146 0.000 0.860 146 V CB 1.165 32.950 31.823 -0.064 0.000 0.991 146 V HN 0.628 nan 8.190 nan 0.000 0.427 147 F N 5.585 125.307 119.950 -0.380 0.000 2.467 147 F HA 0.781 5.308 4.527 -0.001 0.000 0.336 147 F C -0.767 174.881 175.800 -0.252 0.000 1.123 147 F CA -0.762 57.049 58.000 -0.315 0.000 0.964 147 F CB 1.720 40.543 39.000 -0.296 0.000 1.136 147 F HN 0.420 nan 8.300 nan 0.000 0.447 148 L N 7.687 128.746 121.223 -0.274 0.000 2.376 148 L HA 0.646 4.984 4.340 -0.002 0.000 0.275 148 L C -1.516 175.267 176.870 -0.145 0.000 0.987 148 L CA -0.411 54.296 54.840 -0.222 0.000 0.828 148 L CB 1.286 43.160 42.059 -0.309 0.000 1.249 148 L HN 0.488 nan 8.230 nan 0.000 0.409 149 I N 5.255 125.853 120.570 0.046 0.000 2.362 149 I HA 0.499 4.668 4.170 -0.002 0.000 0.289 149 I C -0.394 175.766 176.117 0.071 0.000 0.994 149 I CA -0.361 61.001 61.300 0.104 0.000 1.158 149 I CB 1.508 39.664 38.000 0.259 0.000 1.315 149 I HN 0.587 nan 8.210 nan 0.000 0.451 150 N N 8.403 127.131 118.700 0.047 0.000 2.747 150 N HA 0.241 4.980 4.740 -0.002 0.000 0.262 150 N C -2.365 173.176 175.510 0.051 0.000 1.261 150 N CA -1.528 51.557 53.050 0.060 0.000 0.809 150 N CB 2.257 40.776 38.487 0.053 0.000 1.450 150 N HN 0.166 nan 8.380 nan 0.000 0.560 151 P HA 0.027 nan 4.420 nan 0.000 0.239 151 P C 0.259 177.586 177.300 0.046 0.000 1.184 151 P CA 0.580 63.712 63.100 0.054 0.000 0.760 151 P CB 0.453 32.191 31.700 0.063 0.000 0.884 152 N N -0.041 118.690 118.700 0.051 0.000 2.446 152 N HA 0.094 4.833 4.740 -0.002 0.000 0.179 152 N C 1.174 176.708 175.510 0.040 0.000 1.054 152 N CA 1.130 54.209 53.050 0.048 0.000 0.905 152 N CB 0.256 38.778 38.487 0.058 0.000 0.973 152 N HN 0.206 nan 8.380 nan 0.000 0.448 153 G N 0.797 109.618 108.800 0.035 0.000 2.484 153 G HA2 -0.006 3.952 3.960 -0.002 0.000 0.685 153 G HA3 -0.006 3.952 3.960 -0.002 0.000 0.685 153 G C -1.475 173.447 174.900 0.036 0.000 1.294 153 G CA -0.912 44.204 45.100 0.026 0.000 0.879 153 G HN 0.069 nan 8.290 nan 0.000 0.646 154 I N 0.841 121.428 120.570 0.029 0.000 2.512 154 I HA 0.507 4.676 4.170 -0.002 0.000 0.287 154 I C -0.183 175.965 176.117 0.052 0.000 1.069 154 I CA -0.673 60.657 61.300 0.050 0.000 1.056 154 I CB 2.678 40.701 38.000 0.038 0.000 1.229 154 I HN 0.489 nan 8.210 nan 0.000 0.429 155 T N 6.872 121.470 114.554 0.073 0.000 2.809 155 T HA 0.590 4.939 4.350 -0.002 0.000 0.284 155 T C -0.259 174.500 174.700 0.098 0.000 0.992 155 T CA -0.299 61.851 62.100 0.083 0.000 0.957 155 T CB 1.075 70.003 68.868 0.101 0.000 0.942 155 T HN 0.237 nan 8.240 nan 0.000 0.439 156 I N 2.952 123.577 120.570 0.092 0.000 2.312 156 I HA 0.456 4.625 4.170 -0.002 0.000 0.290 156 I C 1.197 177.401 176.117 0.146 0.000 1.008 156 I CA -0.424 60.927 61.300 0.084 0.000 1.226 156 I CB 1.178 39.203 38.000 0.042 0.000 1.371 156 I HN 0.676 nan 8.210 nan 0.000 0.468 157 G N 4.353 113.219 108.800 0.110 0.000 2.599 157 G HA2 0.163 4.122 3.960 -0.002 0.000 0.264 157 G HA3 0.163 4.122 3.960 -0.002 0.000 0.264 157 G C 0.859 175.811 174.900 0.086 0.000 1.200 157 G CA -0.555 44.604 45.100 0.099 0.000 0.896 157 G HN 0.839 nan 8.290 nan 0.000 0.536 158 K N -1.053 119.371 120.400 0.041 0.000 2.209 158 K HA -0.042 4.277 4.320 -0.002 0.000 0.204 158 K C 0.498 177.112 176.600 0.023 0.000 1.048 158 K CA 1.673 57.986 56.287 0.043 0.000 0.940 158 K CB 0.214 32.708 32.500 -0.010 0.000 0.729 158 K HN 0.300 nan 8.250 nan 0.000 0.451 159 D N 0.933 121.337 120.400 0.006 0.000 2.363 159 D HA 0.147 4.786 4.640 -0.002 0.000 0.214 159 D C -0.069 176.227 176.300 -0.008 0.000 1.093 159 D CA 0.072 54.071 54.000 -0.003 0.000 0.837 159 D CB 0.648 41.441 40.800 -0.011 0.000 0.948 159 D HN 0.361 nan 8.370 nan 0.000 0.507 160 A N 0.926 123.744 122.820 -0.003 0.000 2.425 160 A HA 0.463 4.782 4.320 -0.002 0.000 0.249 160 A C 0.138 177.702 177.584 -0.033 0.000 1.084 160 A CA 0.025 52.051 52.037 -0.019 0.000 0.781 160 A CB 0.356 19.348 19.000 -0.013 0.000 1.019 160 A HN 0.131 nan 8.150 nan 0.000 0.490 161 I N 3.069 123.609 120.570 -0.051 0.000 2.447 161 I HA 0.268 4.436 4.170 -0.002 0.000 0.287 161 I C -0.892 175.160 176.117 -0.107 0.000 1.023 161 I CA -0.433 60.828 61.300 -0.066 0.000 1.083 161 I CB 1.707 39.679 38.000 -0.047 0.000 1.245 161 I HN 0.380 nan 8.210 nan 0.000 0.434 162 I N 5.639 126.107 120.570 -0.170 0.000 2.330 162 I HA 0.269 4.437 4.170 -0.002 0.000 0.286 162 I C -0.246 175.750 176.117 -0.201 0.000 1.025 162 I CA -0.187 60.943 61.300 -0.283 0.000 1.197 162 I CB 0.832 38.453 38.000 -0.632 0.000 1.358 162 I HN 0.661 nan 8.210 nan 0.000 0.467 163 N N 5.697 124.326 118.700 -0.119 0.000 2.569 163 N HA 0.463 5.202 4.740 -0.002 0.000 0.254 163 N C -0.637 174.860 175.510 -0.021 0.000 1.004 163 N CA -0.053 52.963 53.050 -0.056 0.000 0.904 163 N CB 1.418 39.885 38.487 -0.033 0.000 1.165 163 N HN 0.721 nan 8.380 nan 0.000 0.513 164 T N -0.158 114.392 114.554 -0.007 0.000 2.696 164 T HA 0.276 4.625 4.350 -0.002 0.000 0.291 164 T C 0.006 174.726 174.700 0.034 0.000 1.095 164 T CA -0.687 61.430 62.100 0.029 0.000 1.026 164 T CB 1.278 70.180 68.868 0.057 0.000 1.390 164 T HN 0.201 nan 8.240 nan 0.000 0.513 165 N N -0.009 118.714 118.700 0.039 0.000 2.376 165 N HA 0.464 5.203 4.740 -0.002 0.000 0.249 165 N C -0.145 175.385 175.510 0.033 0.000 1.140 165 N CA 0.403 53.472 53.050 0.033 0.000 0.870 165 N CB -0.219 38.285 38.487 0.029 0.000 1.124 165 N HN 1.196 nan 8.380 nan 0.000 0.505 166 G N 0.292 109.123 108.800 0.052 0.000 2.350 166 G HA2 0.165 4.124 3.960 -0.002 0.000 0.274 166 G HA3 0.165 4.124 3.960 -0.002 0.000 0.274 166 G C -1.906 173.057 174.900 0.105 0.000 1.621 166 G CA -1.044 44.086 45.100 0.050 0.000 0.935 166 G HN 0.139 nan 8.290 nan 0.000 0.694 167 F N 2.432 122.327 119.950 -0.091 0.000 2.536 167 F HA 0.748 5.274 4.527 -0.002 0.000 0.322 167 F C -0.328 175.360 175.800 -0.187 0.000 1.144 167 F CA -0.483 57.442 58.000 -0.125 0.000 0.924 167 F CB 2.252 41.197 39.000 -0.092 0.000 1.181 167 F HN 0.447 nan 8.300 nan 0.000 0.438 168 T N 5.427 119.440 114.554 -0.902 0.000 2.809 168 T HA 0.732 5.081 4.350 -0.002 0.000 0.284 168 T C -0.864 173.039 174.700 -1.330 0.000 0.992 168 T CA -0.571 60.919 62.100 -1.018 0.000 0.957 168 T CB 1.374 69.632 68.868 -1.016 0.000 0.942 168 T HN 0.718 nan 8.240 nan 0.000 0.439 169 A N 2.494 124.651 122.820 -1.105 0.000 2.330 169 A HA 0.822 5.141 4.320 -0.002 0.000 0.313 169 A C -0.172 177.091 177.584 -0.536 0.000 1.124 169 A CA -0.752 50.820 52.037 -0.775 0.000 0.774 169 A CB 1.360 20.030 19.000 -0.549 0.000 1.198 169 A HN 0.652 nan 8.150 nan 0.000 0.465 170 S N 0.810 116.263 115.700 -0.410 0.000 2.557 170 S HA 0.536 5.004 4.470 -0.002 0.000 0.291 170 S C 0.842 175.370 174.600 -0.121 0.000 1.116 170 S CA 0.276 58.292 58.200 -0.307 0.000 0.992 170 S CB 1.324 64.327 63.200 -0.327 0.000 1.028 170 S HN 1.299 nan 8.310 nan 0.000 0.484 171 T N 2.575 117.076 114.554 -0.088 0.000 3.081 171 T HA 0.347 4.696 4.350 -0.002 0.000 0.250 171 T C 0.524 175.242 174.700 0.030 0.000 1.100 171 T CA -0.040 62.050 62.100 -0.016 0.000 1.038 171 T CB -0.400 68.458 68.868 -0.016 0.000 0.962 171 T HN 0.484 nan 8.240 nan 0.000 0.516 172 L N 2.123 123.372 121.223 0.043 0.000 2.350 172 L HA 0.465 4.804 4.340 -0.002 0.000 0.275 172 L C 0.017 177.032 176.870 0.242 0.000 1.099 172 L CA -0.931 53.988 54.840 0.131 0.000 0.808 172 L CB 0.724 42.875 42.059 0.154 0.000 1.149 172 L HN 0.158 nan 8.230 nan 0.000 0.442 173 D N 2.740 123.255 120.400 0.193 0.000 2.339 173 D HA 0.432 5.071 4.640 -0.002 0.000 0.245 173 D C -0.477 175.926 176.300 0.171 0.000 1.115 173 D CA 0.169 54.275 54.000 0.176 0.000 0.917 173 D CB 2.731 43.591 40.800 0.101 0.000 1.192 173 D HN 0.339 nan 8.370 nan 0.000 0.428 174 I N 0.223 120.858 120.570 0.108 0.000 2.607 174 I HA 0.107 4.276 4.170 -0.002 0.000 0.290 174 I C -0.102 175.965 176.117 -0.083 0.000 1.129 174 I CA -0.448 60.815 61.300 -0.062 0.000 1.042 174 I CB 1.624 39.480 38.000 -0.241 0.000 1.242 174 I HN 0.342 nan 8.210 nan 0.000 0.421 175 S N 4.862 120.484 115.700 -0.130 0.000 2.593 175 S HA 0.214 4.682 4.470 -0.002 0.000 0.269 175 S C 0.777 175.261 174.600 -0.193 0.000 1.334 175 S CA -0.432 57.690 58.200 -0.130 0.000 1.015 175 S CB 1.009 64.133 63.200 -0.126 0.000 0.912 175 S HN 0.756 nan 8.310 nan 0.000 0.541 176 N N 1.662 120.261 118.700 -0.169 0.000 2.166 176 N HA -0.107 4.632 4.740 -0.002 0.000 0.186 176 N C 1.484 176.827 175.510 -0.278 0.000 1.019 176 N CA 1.573 54.490 53.050 -0.223 0.000 0.856 176 N CB -0.647 37.744 38.487 -0.159 0.000 0.993 176 N HN 0.739 nan 8.380 nan 0.000 0.426 177 E N 0.670 120.735 120.200 -0.224 0.000 2.077 177 E HA -0.059 4.289 4.350 -0.002 0.000 0.193 177 E C 1.572 178.002 176.600 -0.283 0.000 0.989 177 E CA 0.835 57.099 56.400 -0.228 0.000 0.800 177 E CB -0.190 29.409 29.700 -0.169 0.000 0.746 177 E HN 0.324 nan 8.360 nan 0.000 0.452 178 N N 0.118 118.638 118.700 -0.301 0.000 2.216 178 N HA -0.056 4.683 4.740 -0.002 0.000 0.183 178 N C 1.836 177.023 175.510 -0.539 0.000 1.017 178 N CA 0.734 53.558 53.050 -0.376 0.000 0.861 178 N CB -0.119 38.161 38.487 -0.344 0.000 0.986 178 N HN 0.183 nan 8.380 nan 0.000 0.428 179 I N 1.430 121.664 120.570 -0.560 0.000 2.127 179 I HA -0.296 3.873 4.170 -0.002 0.000 0.241 179 I C 2.056 177.780 176.117 -0.655 0.000 1.075 179 I CA 1.352 62.202 61.300 -0.750 0.000 1.334 179 I CB -0.151 37.309 38.000 -0.900 0.000 1.040 179 I HN 0.090 nan 8.210 nan 0.000 0.405 180 K N 0.658 120.746 120.400 -0.519 0.000 2.147 180 K HA -0.104 4.215 4.320 -0.002 0.000 0.205 180 K C 2.015 178.418 176.600 -0.329 0.000 1.049 180 K CA 1.417 57.453 56.287 -0.419 0.000 0.936 180 K CB -0.213 32.036 32.500 -0.419 0.000 0.722 180 K HN 0.331 nan 8.250 nan 0.000 0.446 181 A N 0.788 123.399 122.820 -0.348 0.000 2.206 181 A HA -0.016 4.303 4.320 -0.002 0.000 0.211 181 A C 0.273 177.640 177.584 -0.362 0.000 1.158 181 A CA 0.226 52.085 52.037 -0.296 0.000 0.761 181 A CB -0.222 18.619 19.000 -0.266 0.000 0.801 181 A HN 0.316 nan 8.150 nan 0.000 0.473 182 R N -1.156 119.008 120.500 -0.559 0.000 3.525 182 R HA -0.174 4.164 4.340 -0.002 0.000 0.276 182 R C -0.468 175.296 176.300 -0.894 0.000 1.116 182 R CA 0.724 56.308 56.100 -0.860 0.000 0.745 182 R CB -2.272 27.834 30.300 -0.322 0.000 1.185 182 R HN 0.568 nan 8.270 nan 0.000 0.454 183 N N 0.869 119.094 118.700 -0.792 0.000 2.678 183 N HA 0.131 4.869 4.740 -0.002 0.000 0.231 183 N C -0.577 174.597 175.510 -0.559 0.000 1.038 183 N CA -0.510 52.238 53.050 -0.504 0.000 0.932 183 N CB 0.189 38.480 38.487 -0.328 0.000 1.176 183 N HN 0.160 nan 8.380 nan 0.000 0.511 184 F N 1.642 121.518 119.950 -0.124 0.000 2.659 184 F HA 0.160 4.686 4.527 -0.002 0.000 0.360 184 F C 0.691 176.357 175.800 -0.222 0.000 1.218 184 F CA -0.208 57.679 58.000 -0.187 0.000 1.317 184 F CB -0.050 39.000 39.000 0.082 0.000 1.697 184 F HN 0.109 nan 8.300 nan 0.000 0.637 185 T N 1.951 116.364 114.554 -0.235 0.000 2.749 185 T HA 0.425 4.774 4.350 -0.002 0.000 0.287 185 T C -0.472 174.077 174.700 -0.253 0.000 0.970 185 T CA -0.280 61.752 62.100 -0.114 0.000 0.980 185 T CB 0.365 69.183 68.868 -0.083 0.000 0.924 185 T HN -0.008 nan 8.240 nan 0.000 0.456 186 F N 1.982 122.002 119.950 0.117 0.000 2.469 186 F HA 0.548 5.074 4.527 -0.001 0.000 0.332 186 F C 0.821 176.668 175.800 0.077 0.000 1.103 186 F CA -0.975 57.086 58.000 0.101 0.000 0.979 186 F CB 1.576 40.636 39.000 0.100 0.000 1.137 186 F HN 0.443 nan 8.300 nan 0.000 0.463 187 E N 0.896 121.229 120.200 0.222 0.000 2.308 187 E HA 0.236 4.585 4.350 -0.002 0.000 0.275 187 E C -1.458 175.214 176.600 0.119 0.000 0.890 187 E CA -1.386 55.102 56.400 0.146 0.000 0.754 187 E CB 2.275 32.031 29.700 0.093 0.000 1.207 187 E HN 0.399 nan 8.360 nan 0.000 0.426 188 Q N 1.805 121.661 119.800 0.094 0.000 2.274 188 Q HA 0.007 4.346 4.340 -0.002 0.000 0.280 188 Q C -0.425 175.610 176.000 0.058 0.000 1.047 188 Q CA 0.479 56.323 55.803 0.069 0.000 0.907 188 Q CB 0.695 29.463 28.738 0.051 0.000 1.171 188 Q HN 0.488 nan 8.270 nan 0.000 0.381 189 T N 3.588 118.175 114.554 0.055 0.000 2.916 189 T HA 0.080 4.429 4.350 -0.002 0.000 0.303 189 T C 0.657 175.379 174.700 0.036 0.000 1.025 189 T CA -0.060 62.067 62.100 0.044 0.000 1.142 189 T CB 0.410 69.305 68.868 0.045 0.000 0.947 189 T HN 0.780 nan 8.240 nan 0.000 0.544 190 K N 2.569 122.988 120.400 0.031 0.000 2.365 190 K HA -0.005 4.314 4.320 -0.002 0.000 0.199 190 K C 1.044 177.658 176.600 0.025 0.000 1.045 190 K CA 0.840 57.142 56.287 0.026 0.000 0.962 190 K CB 0.245 32.759 32.500 0.023 0.000 0.759 190 K HN 0.595 nan 8.250 nan 0.000 0.469 191 D N 0.754 121.170 120.400 0.026 0.000 2.340 191 D HA 0.027 4.666 4.640 -0.002 0.000 0.220 191 D C 0.057 176.373 176.300 0.027 0.000 1.039 191 D CA 0.724 54.739 54.000 0.025 0.000 0.866 191 D CB 0.368 41.184 40.800 0.026 0.000 0.913 191 D HN 0.103 nan 8.370 nan 0.000 0.523 192 K N 0.028 120.445 120.400 0.029 0.000 2.477 192 K HA 0.651 4.970 4.320 -0.002 0.000 0.255 192 K C -0.727 175.889 176.600 0.027 0.000 0.952 192 K CA -0.848 55.456 56.287 0.029 0.000 0.826 192 K CB 2.914 35.435 32.500 0.035 0.000 1.331 192 K HN -0.131 nan 8.250 nan 0.000 0.437 193 A N 1.936 124.771 122.820 0.024 0.000 2.406 193 A HA 0.229 4.548 4.320 -0.002 0.000 0.243 193 A C 0.230 177.826 177.584 0.021 0.000 1.082 193 A CA -0.330 51.719 52.037 0.021 0.000 0.786 193 A CB 0.041 19.052 19.000 0.019 0.000 1.029 193 A HN 0.661 nan 8.150 nan 0.000 0.495 194 L N 0.491 121.725 121.223 0.017 0.000 2.559 194 L HA 0.212 4.551 4.340 -0.002 0.000 0.282 194 L C 0.832 177.709 176.870 0.012 0.000 1.232 194 L CA 0.298 55.146 54.840 0.013 0.000 0.885 194 L CB 0.225 42.289 42.059 0.008 0.000 1.131 194 L HN 0.885 nan 8.230 nan 0.000 0.498 195 A N 4.161 126.986 122.820 0.009 0.000 2.387 195 A HA 0.677 4.995 4.320 -0.002 0.000 0.298 195 A C -0.850 176.732 177.584 -0.004 0.000 1.165 195 A CA -0.585 51.456 52.037 0.008 0.000 0.814 195 A CB 1.831 20.840 19.000 0.015 0.000 1.357 195 A HN 0.726 nan 8.150 nan 0.000 0.443 196 E N -0.214 119.984 120.200 -0.003 0.000 2.238 196 E HA 0.615 4.964 4.350 -0.002 0.000 0.267 196 E C -1.603 174.984 176.600 -0.022 0.000 0.887 196 E CA -0.512 55.879 56.400 -0.016 0.000 0.769 196 E CB 1.472 31.167 29.700 -0.009 0.000 1.187 196 E HN 0.508 nan 8.360 nan 0.000 0.416 197 I N 3.883 124.428 120.570 -0.042 0.000 2.330 197 I HA 0.276 4.444 4.170 -0.002 0.000 0.289 197 I C -0.903 175.178 176.117 -0.060 0.000 1.001 197 I CA -0.786 60.486 61.300 -0.046 0.000 1.193 197 I CB 1.471 39.429 38.000 -0.071 0.000 1.345 197 I HN 0.203 nan 8.210 nan 0.000 0.461 198 V N 5.083 124.958 119.914 -0.064 0.000 2.487 198 V HA 0.372 4.491 4.120 -0.002 0.000 0.298 198 V C -0.354 175.630 176.094 -0.183 0.000 1.028 198 V CA -0.788 61.421 62.300 -0.152 0.000 0.860 198 V CB 1.808 33.522 31.823 -0.181 0.000 0.991 198 V HN 0.694 nan 8.190 nan 0.000 0.427 199 N N 2.348 120.920 118.700 -0.214 0.000 2.444 199 N HA 0.363 5.102 4.740 -0.002 0.000 0.262 199 N C 0.433 175.784 175.510 -0.265 0.000 0.974 199 N CA -0.365 52.591 53.050 -0.157 0.000 0.933 199 N CB 0.848 39.298 38.487 -0.061 0.000 1.137 199 N HN 0.657 nan 8.380 nan 0.000 0.498 200 H N 1.248 120.321 119.070 0.005 0.000 2.740 200 H HA 0.286 4.840 4.556 -0.003 0.000 0.265 200 H C 0.928 176.256 175.328 0.000 0.000 0.978 200 H CA 0.243 56.292 56.048 0.002 0.000 1.198 200 H CB 0.841 30.603 29.762 0.001 0.000 1.467 200 H HN 0.571 nan 8.280 nan 0.000 0.511 201 G N 0.690 109.544 108.800 0.088 0.000 2.940 201 G HA2 0.389 4.348 3.960 -0.002 0.000 0.164 201 G HA3 0.389 4.348 3.960 -0.002 0.000 0.164 201 G C -1.005 173.907 174.900 0.021 0.000 1.326 201 G CA -0.467 44.662 45.100 0.048 0.000 1.020 201 G HN 0.095 nan 8.290 nan 0.000 0.586 202 L N 0.465 121.687 121.223 -0.002 0.000 2.298 202 L HA 0.635 4.973 4.340 -0.002 0.000 0.284 202 L C -0.846 175.999 176.870 -0.042 0.000 1.013 202 L CA -0.616 54.220 54.840 -0.006 0.000 0.824 202 L CB 0.994 43.050 42.059 -0.005 0.000 1.221 202 L HN 0.303 nan 8.230 nan 0.000 0.418 203 I N 4.552 125.104 120.570 -0.029 0.000 2.355 203 I HA 0.397 4.565 4.170 -0.002 0.000 0.288 203 I C -0.121 175.986 176.117 -0.016 0.000 0.999 203 I CA -0.263 60.999 61.300 -0.063 0.000 1.163 203 I CB 1.720 39.705 38.000 -0.026 0.000 1.316 203 I HN 0.591 nan 8.210 nan 0.000 0.454 204 T N 5.811 120.345 114.554 -0.034 0.000 2.912 204 T HA 0.665 5.013 4.350 -0.002 0.000 0.299 204 T C -1.191 173.509 174.700 -0.001 0.000 1.052 204 T CA -0.421 61.676 62.100 -0.005 0.000 0.996 204 T CB 1.539 70.400 68.868 -0.010 0.000 1.070 204 T HN 0.196 nan 8.240 nan 0.000 0.465 205 V N 4.441 124.365 119.914 0.016 0.000 2.482 205 V HA 0.556 4.675 4.120 -0.002 0.000 0.295 205 V C 1.226 177.329 176.094 0.015 0.000 1.026 205 V CA -0.370 61.941 62.300 0.019 0.000 0.856 205 V CB 1.539 33.380 31.823 0.030 0.000 1.001 205 V HN 1.089 nan 8.190 nan 0.000 0.424 206 G N 3.736 112.542 108.800 0.010 0.000 2.539 206 G HA2 0.035 3.993 3.960 -0.002 0.000 0.215 206 G HA3 0.035 3.993 3.960 -0.002 0.000 0.215 206 G C 0.806 175.712 174.900 0.009 0.000 1.141 206 G CA 0.274 45.377 45.100 0.006 0.000 0.806 206 G HN 0.569 nan 8.290 nan 0.000 0.533 207 K N 0.420 120.829 120.400 0.014 0.000 3.283 207 K HA 0.186 4.505 4.320 -0.002 0.000 0.249 207 K C 1.239 177.850 176.600 0.018 0.000 1.008 207 K CA 0.220 56.516 56.287 0.015 0.000 1.687 207 K CB 0.105 32.615 32.500 0.017 0.000 2.788 207 K HN 0.062 nan 8.250 nan 0.000 0.849 208 D N 0.236 120.648 120.400 0.019 0.000 2.360 208 D HA 0.029 4.667 4.640 -0.002 0.000 0.210 208 D C 0.762 177.074 176.300 0.021 0.000 1.047 208 D CA -0.077 53.935 54.000 0.020 0.000 0.854 208 D CB -0.309 40.503 40.800 0.020 0.000 0.936 208 D HN 0.384 nan 8.370 nan 0.000 0.514 209 G N 0.033 108.847 108.800 0.022 0.000 2.683 209 G HA2 0.352 4.310 3.960 -0.002 0.000 0.260 209 G HA3 0.352 4.310 3.960 -0.002 0.000 0.260 209 G C -0.292 174.620 174.900 0.020 0.000 1.238 209 G CA -0.266 44.846 45.100 0.021 0.000 0.934 209 G HN 0.169 nan 8.290 nan 0.000 0.534 210 S N -2.189 113.518 115.700 0.013 0.000 2.638 210 S HA 0.630 5.098 4.470 -0.002 0.000 0.302 210 S C -0.668 173.936 174.600 0.006 0.000 1.096 210 S CA -0.517 57.686 58.200 0.004 0.000 0.953 210 S CB 2.086 65.278 63.200 -0.013 0.000 1.107 210 S HN 0.461 nan 8.310 nan 0.000 0.503 211 V N 2.931 122.845 119.914 -0.001 0.000 2.487 211 V HA 0.488 4.607 4.120 -0.002 0.000 0.298 211 V C -0.891 175.155 176.094 -0.080 0.000 1.028 211 V CA -0.826 61.474 62.300 -0.000 0.000 0.860 211 V CB 1.589 33.447 31.823 0.058 0.000 0.991 211 V HN 0.771 nan 8.190 nan 0.000 0.427 212 N N 5.706 124.297 118.700 -0.182 0.000 2.399 212 N HA 0.566 5.304 4.740 -0.002 0.000 0.280 212 N C -1.229 174.081 175.510 -0.333 0.000 1.008 212 N CA -0.387 52.516 53.050 -0.246 0.000 0.894 212 N CB 2.728 41.036 38.487 -0.300 0.000 1.273 212 N HN 0.493 nan 8.380 nan 0.000 0.486 213 L N 3.537 124.609 121.223 -0.252 0.000 2.294 213 L HA 0.598 4.937 4.340 -0.002 0.000 0.283 213 L C -0.354 176.359 176.870 -0.261 0.000 1.015 213 L CA -0.548 54.139 54.840 -0.255 0.000 0.831 213 L CB 1.030 43.001 42.059 -0.146 0.000 1.217 213 L HN 0.340 nan 8.230 nan 0.000 0.420 214 I N 2.726 123.094 120.570 -0.336 0.000 2.418 214 I HA 0.785 4.954 4.170 -0.002 0.000 0.287 214 I C 0.361 176.335 176.117 -0.239 0.000 1.008 214 I CA -0.274 60.823 61.300 -0.337 0.000 1.104 214 I CB 1.981 39.620 38.000 -0.602 0.000 1.264 214 I HN 0.681 nan 8.210 nan 0.000 0.438 215 G N 2.845 111.554 108.800 -0.152 0.000 2.548 215 G HA2 0.441 4.399 3.960 -0.002 0.000 0.301 215 G HA3 0.441 4.399 3.960 -0.002 0.000 0.301 215 G C 0.369 175.235 174.900 -0.056 0.000 1.349 215 G CA -0.009 45.034 45.100 -0.094 0.000 0.792 215 G HN 0.610 nan 8.290 nan 0.000 0.481 216 G N -0.864 107.916 108.800 -0.033 0.000 2.404 216 G HA2 0.178 4.137 3.960 -0.002 0.000 0.215 216 G HA3 0.178 4.137 3.960 -0.002 0.000 0.215 216 G C 0.609 175.495 174.900 -0.025 0.000 1.174 216 G CA 0.870 45.959 45.100 -0.018 0.000 0.780 216 G HN 0.535 nan 8.290 nan 0.000 0.537 217 K N -0.624 119.758 120.400 -0.030 0.000 2.422 217 K HA 0.605 4.924 4.320 -0.002 0.000 0.251 217 K C -1.697 174.875 176.600 -0.048 0.000 0.933 217 K CA -0.636 55.631 56.287 -0.034 0.000 0.798 217 K CB 3.395 35.880 32.500 -0.024 0.000 1.238 217 K HN -0.080 nan 8.250 nan 0.000 0.428 218 V N 2.512 122.393 119.914 -0.055 0.000 2.531 218 V HA 0.397 4.516 4.120 -0.002 0.000 0.301 218 V C -0.844 175.210 176.094 -0.066 0.000 1.034 218 V CA -0.780 61.480 62.300 -0.068 0.000 0.865 218 V CB 1.678 33.452 31.823 -0.081 0.000 0.995 218 V HN 0.672 nan 8.190 nan 0.000 0.424 219 K N 3.578 123.932 120.400 -0.076 0.000 2.541 219 K HA 0.497 4.816 4.320 -0.002 0.000 0.250 219 K C -0.978 175.556 176.600 -0.110 0.000 0.950 219 K CA -0.597 55.640 56.287 -0.084 0.000 0.805 219 K CB 1.375 33.826 32.500 -0.081 0.000 1.166 219 K HN 0.667 nan 8.250 nan 0.000 0.430 220 N N 2.994 121.637 118.700 -0.094 0.000 2.437 220 N HA 0.129 4.868 4.740 -0.002 0.000 0.259 220 N C -0.334 175.121 175.510 -0.091 0.000 0.983 220 N CA -0.177 52.815 53.050 -0.097 0.000 0.937 220 N CB 1.182 39.625 38.487 -0.074 0.000 1.122 220 N HN 0.633 nan 8.380 nan 0.000 0.499 221 E N 1.333 121.463 120.200 -0.116 0.000 2.511 221 E HA 0.185 4.534 4.350 -0.002 0.000 0.209 221 E C 0.708 177.309 176.600 0.003 0.000 0.986 221 E CA -0.260 56.112 56.400 -0.047 0.000 0.974 221 E CB 0.922 30.610 29.700 -0.021 0.000 1.030 221 E HN 0.654 nan 8.360 nan 0.000 0.490 222 G N 0.981 109.773 108.800 -0.014 0.000 3.134 222 G HA2 0.427 4.386 3.960 -0.002 0.000 0.158 222 G HA3 0.427 4.386 3.960 -0.002 0.000 0.158 222 G C -0.466 174.449 174.900 0.026 0.000 1.334 222 G CA -0.235 44.880 45.100 0.026 0.000 1.001 222 G HN -0.024 nan 8.290 nan 0.000 0.600 223 V N 0.624 120.564 119.914 0.045 0.000 2.588 223 V HA 0.506 4.624 4.120 -0.002 0.000 0.304 223 V C -0.748 175.386 176.094 0.067 0.000 1.042 223 V CA -0.379 61.971 62.300 0.082 0.000 0.877 223 V CB 1.583 33.490 31.823 0.141 0.000 0.996 223 V HN 0.453 nan 8.190 nan 0.000 0.425 224 I N 3.427 124.038 120.570 0.069 0.000 2.436 224 I HA 0.611 4.780 4.170 -0.002 0.000 0.289 224 I C -0.242 175.951 176.117 0.127 0.000 1.010 224 I CA -0.194 61.145 61.300 0.065 0.000 1.098 224 I CB 2.002 40.017 38.000 0.026 0.000 1.266 224 I HN 0.602 nan 8.210 nan 0.000 0.434 225 S N 6.302 122.075 115.700 0.121 0.000 2.677 225 S HA 0.765 5.234 4.470 -0.002 0.000 0.283 225 S C -0.759 173.893 174.600 0.086 0.000 1.159 225 S CA -0.538 57.755 58.200 0.155 0.000 1.001 225 S CB 1.287 64.572 63.200 0.141 0.000 1.032 225 S HN 0.496 nan 8.310 nan 0.000 0.487 226 V N 2.422 122.387 119.914 0.085 0.000 3.155 226 V HA 0.774 4.892 4.120 -0.002 0.000 0.313 226 V C -0.552 175.570 176.094 0.047 0.000 1.162 226 V CA -1.089 61.243 62.300 0.053 0.000 1.048 226 V CB 2.013 33.863 31.823 0.045 0.000 1.092 226 V HN 0.775 nan 8.190 nan 0.000 0.447 227 N N 0.471 119.190 118.700 0.032 0.000 3.012 227 N HA 0.521 5.260 4.740 -0.002 0.000 0.270 227 N C 0.657 176.182 175.510 0.025 0.000 1.469 227 N CA 0.616 53.680 53.050 0.025 0.000 0.928 227 N CB 0.392 38.887 38.487 0.014 0.000 1.219 227 N HN 1.622 nan 8.380 nan 0.000 0.492 228 G N -0.056 108.763 108.800 0.031 0.000 2.195 228 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.246 228 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.246 228 G C 0.642 175.557 174.900 0.025 0.000 0.984 228 G CA 0.055 45.172 45.100 0.027 0.000 0.633 228 G HN 0.774 nan 8.290 nan 0.000 0.525 229 G N -0.199 108.616 108.800 0.025 0.000 2.546 229 G HA2 0.559 4.517 3.960 -0.002 0.000 0.239 229 G HA3 0.559 4.517 3.960 -0.002 0.000 0.239 229 G C 0.169 175.081 174.900 0.020 0.000 1.476 229 G CA 0.705 45.818 45.100 0.022 0.000 1.064 229 G HN 0.961 nan 8.290 nan 0.000 0.561 230 S N -0.933 114.775 115.700 0.013 0.000 2.537 230 S HA 0.612 5.081 4.470 -0.002 0.000 0.301 230 S C -0.611 173.989 174.600 -0.000 0.000 1.092 230 S CA -0.255 57.949 58.200 0.006 0.000 1.048 230 S CB 1.510 64.710 63.200 0.001 0.000 1.053 230 S HN 0.385 nan 8.310 nan 0.000 0.501 231 I N 2.128 122.694 120.570 -0.006 0.000 2.418 231 I HA 0.389 4.558 4.170 -0.002 0.000 0.287 231 I C -0.545 175.552 176.117 -0.034 0.000 1.008 231 I CA -0.263 61.027 61.300 -0.017 0.000 1.104 231 I CB 1.954 39.948 38.000 -0.009 0.000 1.264 231 I HN 0.454 nan 8.210 nan 0.000 0.438 232 S N 7.175 122.843 115.700 -0.054 0.000 2.561 232 S HA 0.619 5.088 4.470 -0.002 0.000 0.303 232 S C -0.535 174.011 174.600 -0.089 0.000 1.110 232 S CA -0.656 57.505 58.200 -0.066 0.000 1.034 232 S CB 1.560 64.718 63.200 -0.069 0.000 1.010 232 S HN 0.364 nan 8.310 nan 0.000 0.482 233 L N 4.156 125.331 121.223 -0.079 0.000 2.295 233 L HA 0.544 4.882 4.340 -0.002 0.000 0.281 233 L C -1.149 175.668 176.870 -0.088 0.000 1.018 233 L CA -0.453 54.333 54.840 -0.089 0.000 0.841 233 L CB 0.539 42.553 42.059 -0.074 0.000 1.218 233 L HN 0.427 nan 8.230 nan 0.000 0.424 234 L N 3.779 124.935 121.223 -0.113 0.000 2.342 234 L HA 0.732 5.071 4.340 -0.002 0.000 0.276 234 L C -0.087 176.723 176.870 -0.100 0.000 0.997 234 L CA -0.404 54.375 54.840 -0.102 0.000 0.838 234 L CB 1.855 43.841 42.059 -0.122 0.000 1.224 234 L HN 0.635 nan 8.230 nan 0.000 0.416 235 A N 2.563 125.340 122.820 -0.071 0.000 2.318 235 A HA 0.983 5.301 4.320 -0.002 0.000 0.317 235 A C 0.003 177.563 177.584 -0.041 0.000 1.159 235 A CA -0.163 51.840 52.037 -0.058 0.000 0.799 235 A CB 1.551 20.521 19.000 -0.050 0.000 1.194 235 A HN 0.802 nan 8.150 nan 0.000 0.479 236 G N 0.086 108.869 108.800 -0.028 0.000 2.430 236 G HA2 0.422 4.381 3.960 -0.002 0.000 0.300 236 G HA3 0.422 4.381 3.960 -0.002 0.000 0.300 236 G C -0.407 174.500 174.900 0.011 0.000 1.330 236 G CA -0.313 44.779 45.100 -0.012 0.000 0.813 236 G HN 0.367 nan 8.290 nan 0.000 0.487 237 Q N -0.572 119.242 119.800 0.023 0.000 2.297 237 Q HA 0.174 4.512 4.340 -0.002 0.000 0.203 237 Q C 0.696 176.745 176.000 0.081 0.000 0.931 237 Q CA 0.903 56.733 55.803 0.045 0.000 0.885 237 Q CB 0.556 29.319 28.738 0.041 0.000 0.991 237 Q HN 0.523 nan 8.270 nan 0.000 0.498 238 K N 0.250 120.706 120.400 0.094 0.000 2.513 238 K HA 0.412 4.731 4.320 -0.002 0.000 0.251 238 K C -1.610 175.094 176.600 0.173 0.000 0.939 238 K CA -0.306 56.081 56.287 0.167 0.000 0.793 238 K CB 1.477 34.119 32.500 0.236 0.000 1.241 238 K HN -0.143 nan 8.250 nan 0.000 0.431 239 I N 3.272 123.984 120.570 0.237 0.000 2.534 239 I HA 0.259 4.428 4.170 -0.002 0.000 0.288 239 I C -0.789 175.537 176.117 0.349 0.000 1.077 239 I CA -0.530 60.908 61.300 0.230 0.000 1.051 239 I CB 2.027 40.115 38.000 0.147 0.000 1.234 239 I HN 0.621 nan 8.210 nan 0.000 0.425 240 T N 7.037 121.778 114.554 0.311 0.000 2.792 240 T HA 0.689 5.038 4.350 -0.002 0.000 0.280 240 T C -0.005 174.854 174.700 0.264 0.000 0.990 240 T CA -0.436 61.841 62.100 0.295 0.000 0.960 240 T CB 1.750 70.753 68.868 0.225 0.000 0.939 240 T HN 0.495 nan 8.240 nan 0.000 0.439 241 I N -0.073 120.687 120.570 0.316 0.000 2.603 241 I HA 0.542 4.711 4.170 -0.002 0.000 0.300 241 I C 1.285 177.555 176.117 0.254 0.000 1.017 241 I CA -0.976 60.472 61.300 0.247 0.000 1.098 241 I CB 2.072 40.205 38.000 0.222 0.000 1.279 241 I HN 0.604 nan 8.210 nan 0.000 0.437 242 S N 1.422 117.231 115.700 0.182 0.000 2.423 242 S HA -0.030 4.439 4.470 -0.002 0.000 0.231 242 S C 0.431 175.169 174.600 0.229 0.000 1.014 242 S CA 0.786 59.086 58.200 0.167 0.000 0.965 242 S CB -0.368 62.897 63.200 0.109 0.000 0.785 242 S HN 0.890 nan 8.310 nan 0.000 0.495 243 D N -0.634 119.899 120.400 0.220 0.000 2.692 243 D HA 0.281 4.919 4.640 -0.002 0.000 0.290 243 D C 0.308 176.607 176.300 -0.003 0.000 1.281 243 D CA -0.419 53.701 54.000 0.200 0.000 0.804 243 D CB 1.104 41.986 40.800 0.137 0.000 1.331 243 D HN 0.158 nan 8.370 nan 0.000 0.432 244 I N -0.626 119.831 120.570 -0.189 0.000 3.728 244 I HA 0.410 4.579 4.170 -0.002 0.000 0.307 244 I C 0.720 176.793 176.117 -0.074 0.000 1.276 244 I CA -0.007 61.176 61.300 -0.195 0.000 1.285 244 I CB 0.361 38.188 38.000 -0.289 0.000 1.038 244 I HN 0.140 nan 8.210 nan 0.000 0.445 245 I N 2.528 123.084 120.570 -0.023 0.000 2.378 245 I HA 0.351 4.520 4.170 -0.002 0.000 0.291 245 I C -0.460 175.667 176.117 0.016 0.000 0.992 245 I CA -0.331 60.971 61.300 0.002 0.000 1.154 245 I CB 0.455 38.467 38.000 0.019 0.000 1.315 245 I HN 0.173 nan 8.210 nan 0.000 0.448 246 N N 5.900 124.606 118.700 0.011 0.000 2.669 246 N HA -0.126 4.612 4.740 -0.002 0.000 0.266 246 N C -2.406 173.119 175.510 0.025 0.000 1.024 246 N CA 0.417 53.477 53.050 0.017 0.000 0.766 246 N CB -1.131 37.370 38.487 0.022 0.000 0.898 246 N HN 0.496 nan 8.380 nan 0.000 0.548 247 P HA 0.126 nan 4.420 nan 0.000 0.275 247 P C -0.162 177.160 177.300 0.038 0.000 1.227 247 P CA 0.156 63.279 63.100 0.039 0.000 0.781 247 P CB 0.877 32.595 31.700 0.029 0.000 0.906 248 T N 3.285 117.871 114.554 0.054 0.000 2.829 248 T HA 0.421 4.770 4.350 -0.002 0.000 0.282 248 T C 0.540 175.278 174.700 0.064 0.000 0.990 248 T CA -0.432 61.697 62.100 0.048 0.000 1.028 248 T CB 0.376 69.272 68.868 0.046 0.000 0.951 248 T HN 0.221 nan 8.240 nan 0.000 0.460 249 I N 3.699 124.299 120.570 0.051 0.000 2.347 249 I HA 0.126 4.295 4.170 -0.002 0.000 0.294 249 I C 1.793 177.956 176.117 0.077 0.000 1.090 249 I CA -0.242 61.097 61.300 0.064 0.000 1.314 249 I CB 0.694 38.714 38.000 0.032 0.000 1.423 249 I HN 0.804 nan 8.210 nan 0.000 0.503 250 T N 2.562 117.186 114.554 0.117 0.000 3.065 250 T HA 0.068 4.417 4.350 -0.002 0.000 0.252 250 T C 0.062 174.891 174.700 0.215 0.000 1.099 250 T CA 0.327 62.505 62.100 0.131 0.000 1.063 250 T CB 0.021 68.961 68.868 0.120 0.000 0.948 250 T HN 0.466 nan 8.240 nan 0.000 0.506 251 Y N 1.429 121.758 120.300 0.048 0.000 2.482 251 Y HA 0.479 5.028 4.550 -0.002 0.000 0.334 251 Y C -1.583 174.345 175.900 0.047 0.000 1.091 251 Y CA -0.817 57.308 58.100 0.042 0.000 1.027 251 Y CB 1.994 40.478 38.460 0.041 0.000 1.306 251 Y HN 0.261 nan 8.280 nan 0.000 0.446 252 S N 6.250 121.650 115.700 -0.500 0.000 2.562 252 S HA 0.754 5.223 4.470 -0.002 0.000 0.274 252 S C -2.096 172.267 174.600 -0.395 0.000 1.160 252 S CA -0.808 57.214 58.200 -0.296 0.000 0.933 252 S CB 1.555 64.679 63.200 -0.127 0.000 1.100 252 S HN 0.484 nan 8.310 nan 0.000 0.468 253 I N 1.862 122.296 120.570 -0.227 0.000 2.534 253 I HA 0.748 4.917 4.170 -0.002 0.000 0.288 253 I C -0.181 175.901 176.117 -0.058 0.000 1.077 253 I CA -0.681 60.531 61.300 -0.146 0.000 1.051 253 I CB 1.436 39.380 38.000 -0.093 0.000 1.234 253 I HN 1.046 nan 8.210 nan 0.000 0.425 254 A N 4.451 127.242 122.820 -0.048 0.000 2.386 254 A HA 0.936 5.254 4.320 -0.002 0.000 0.311 254 A C -0.288 177.287 177.584 -0.015 0.000 1.068 254 A CA -0.520 51.501 52.037 -0.026 0.000 0.743 254 A CB 1.715 20.697 19.000 -0.030 0.000 1.258 254 A HN 0.824 nan 8.150 nan 0.000 0.429 255 A N 2.438 125.255 122.820 -0.006 0.000 2.271 255 A HA 0.712 5.031 4.320 -0.002 0.000 0.288 255 A C -1.777 175.805 177.584 -0.004 0.000 1.094 255 A CA -1.613 50.423 52.037 -0.001 0.000 0.828 255 A CB -0.015 18.988 19.000 0.005 0.000 1.091 255 A HN 0.510 nan 8.150 nan 0.000 0.493 256 P HA -0.136 nan 4.420 nan 0.000 0.218 256 P C 0.497 177.795 177.300 -0.004 0.000 1.146 256 P CA 1.459 64.558 63.100 -0.003 0.000 0.813 256 P CB 0.197 31.897 31.700 0.000 0.000 0.778 257 E N -1.565 118.634 120.200 -0.003 0.000 2.481 257 E HA -0.004 4.345 4.350 -0.002 0.000 0.195 257 E C 0.222 176.818 176.600 -0.007 0.000 1.047 257 E CA 0.208 56.606 56.400 -0.003 0.000 0.867 257 E CB -0.670 29.030 29.700 0.000 0.000 0.858 257 E HN 0.251 nan 8.360 nan 0.000 0.513 258 N N 2.469 121.163 118.700 -0.009 0.000 2.399 258 N HA 0.070 4.809 4.740 -0.002 0.000 0.259 258 N C -0.567 174.931 175.510 -0.020 0.000 1.160 258 N CA 0.362 53.403 53.050 -0.015 0.000 0.946 258 N CB 0.530 39.007 38.487 -0.016 0.000 1.156 258 N HN 0.186 nan 8.380 nan 0.000 0.489 259 E N 0.461 120.647 120.200 -0.023 0.000 2.238 259 E HA 0.659 5.008 4.350 -0.002 0.000 0.267 259 E C -0.995 175.585 176.600 -0.033 0.000 0.887 259 E CA -1.004 55.381 56.400 -0.025 0.000 0.769 259 E CB 2.082 31.770 29.700 -0.021 0.000 1.187 259 E HN 0.502 nan 8.360 nan 0.000 0.416 260 A N 2.288 125.086 122.820 -0.036 0.000 2.318 260 A HA 0.589 4.908 4.320 -0.002 0.000 0.317 260 A C -1.005 176.554 177.584 -0.041 0.000 1.159 260 A CA -0.550 51.461 52.037 -0.044 0.000 0.799 260 A CB 0.959 19.930 19.000 -0.048 0.000 1.194 260 A HN 0.305 nan 8.150 nan 0.000 0.479 261 V N 2.778 122.665 119.914 -0.045 0.000 2.531 261 V HA 0.390 4.509 4.120 -0.002 0.000 0.301 261 V C -0.529 175.534 176.094 -0.051 0.000 1.034 261 V CA -0.723 61.551 62.300 -0.042 0.000 0.865 261 V CB 1.831 33.632 31.823 -0.036 0.000 0.995 261 V HN 0.907 nan 8.190 nan 0.000 0.424 262 N N 4.040 122.710 118.700 -0.050 0.000 2.518 262 N HA 0.496 5.235 4.740 -0.002 0.000 0.254 262 N C 0.284 175.763 175.510 -0.051 0.000 0.979 262 N CA -0.444 52.571 53.050 -0.059 0.000 0.930 262 N CB 1.200 39.645 38.487 -0.070 0.000 1.152 262 N HN 0.623 nan 8.380 nan 0.000 0.505 263 L N 1.187 122.382 121.223 -0.046 0.000 2.515 263 L HA 0.434 4.773 4.340 -0.002 0.000 0.223 263 L C 1.537 178.388 176.870 -0.032 0.000 1.079 263 L CA -0.015 54.805 54.840 -0.032 0.000 0.857 263 L CB -0.135 41.914 42.059 -0.017 0.000 1.050 263 L HN 0.501 nan 8.230 nan 0.000 0.476 264 G N -0.564 108.211 108.800 -0.042 0.000 2.714 264 G HA2 0.245 4.204 3.960 -0.002 0.000 0.197 264 G HA3 0.245 4.204 3.960 -0.002 0.000 0.197 264 G C -1.126 173.726 174.900 -0.081 0.000 1.449 264 G CA -0.226 44.852 45.100 -0.036 0.000 1.065 264 G HN -0.021 nan 8.290 nan 0.000 0.575 265 D N -0.457 119.885 120.400 -0.097 0.000 2.481 265 D HA 0.568 5.207 4.640 -0.002 0.000 0.244 265 D C -0.635 175.461 176.300 -0.339 0.000 1.057 265 D CA -0.049 53.786 54.000 -0.274 0.000 0.848 265 D CB 2.291 42.957 40.800 -0.224 0.000 1.388 265 D HN 0.143 nan 8.370 nan 0.000 0.475 266 I N 1.891 122.135 120.570 -0.543 0.000 2.447 266 I HA 0.382 4.550 4.170 -0.002 0.000 0.287 266 I C -1.049 174.757 176.117 -0.518 0.000 1.023 266 I CA -0.727 60.360 61.300 -0.354 0.000 1.083 266 I CB 1.233 39.118 38.000 -0.192 0.000 1.245 266 I HN 0.122 nan 8.210 nan 0.000 0.434 267 F N 4.287 124.234 119.950 -0.006 0.000 2.507 267 F HA 0.512 5.037 4.527 -0.004 0.000 0.328 267 F C 0.669 176.467 175.800 -0.003 0.000 1.136 267 F CA -0.441 57.557 58.000 -0.004 0.000 0.930 267 F CB 2.093 41.091 39.000 -0.004 0.000 1.166 267 F HN 0.495 nan 8.300 nan 0.000 0.436 268 A N 2.313 125.227 122.820 0.157 0.000 2.431 268 A HA 0.259 4.577 4.320 -0.002 0.000 0.239 268 A C 0.724 178.359 177.584 0.084 0.000 1.230 268 A CA -0.334 51.760 52.037 0.095 0.000 0.928 268 A CB -0.317 18.713 19.000 0.050 0.000 1.006 268 A HN 0.762 nan 8.150 nan 0.000 0.520 269 K N -0.798 119.666 120.400 0.105 0.000 3.451 269 K HA -0.229 4.090 4.320 -0.002 0.000 0.273 269 K C 0.934 177.562 176.600 0.047 0.000 0.944 269 K CA 0.450 56.777 56.287 0.067 0.000 0.734 269 K CB -2.020 30.506 32.500 0.043 0.000 1.437 269 K HN 1.557 nan 8.250 nan 0.000 0.454 270 G N -1.692 107.137 108.800 0.047 0.000 2.195 270 G HA2 -0.287 3.671 3.960 -0.002 0.000 0.246 270 G HA3 -0.287 3.671 3.960 -0.002 0.000 0.246 270 G C 0.575 175.493 174.900 0.031 0.000 0.984 270 G CA 0.353 45.474 45.100 0.035 0.000 0.633 270 G HN 0.824 nan 8.290 nan 0.000 0.525 271 G N -0.414 108.406 108.800 0.034 0.000 2.666 271 G HA2 0.523 4.482 3.960 -0.002 0.000 0.207 271 G HA3 0.523 4.482 3.960 -0.002 0.000 0.207 271 G C -0.079 174.834 174.900 0.023 0.000 1.481 271 G CA -0.171 44.946 45.100 0.027 0.000 1.071 271 G HN 0.417 nan 8.290 nan 0.000 0.572 272 N N -0.617 118.094 118.700 0.018 0.000 2.361 272 N HA 0.478 5.217 4.740 -0.002 0.000 0.302 272 N C -1.251 174.261 175.510 0.004 0.000 1.074 272 N CA -0.293 52.764 53.050 0.011 0.000 0.850 272 N CB 2.468 40.961 38.487 0.009 0.000 1.228 272 N HN 0.178 nan 8.380 nan 0.000 0.491 273 I N 1.902 122.470 120.570 -0.003 0.000 2.436 273 I HA 0.281 4.450 4.170 -0.002 0.000 0.289 273 I C -0.770 175.337 176.117 -0.017 0.000 1.010 273 I CA -0.767 60.524 61.300 -0.015 0.000 1.098 273 I CB 1.538 39.523 38.000 -0.026 0.000 1.266 273 I HN 0.274 nan 8.210 nan 0.000 0.434 274 N N 6.143 124.829 118.700 -0.023 0.000 2.314 274 N HA 0.589 5.328 4.740 -0.002 0.000 0.294 274 N C -1.154 174.335 175.510 -0.035 0.000 1.029 274 N CA -0.454 52.582 53.050 -0.024 0.000 0.845 274 N CB 3.081 41.555 38.487 -0.021 0.000 1.321 274 N HN 0.152 nan 8.380 nan 0.000 0.481 275 V N 1.707 121.602 119.914 -0.032 0.000 2.577 275 V HA 0.526 4.645 4.120 -0.002 0.000 0.303 275 V C -0.290 175.783 176.094 -0.034 0.000 1.042 275 V CA -0.722 61.555 62.300 -0.039 0.000 0.872 275 V CB 2.026 33.826 31.823 -0.039 0.000 0.998 275 V HN 0.637 nan 8.190 nan 0.000 0.423 276 R N 3.334 123.810 120.500 -0.041 0.000 2.538 276 R HA 0.908 5.247 4.340 -0.002 0.000 0.292 276 R C -0.927 175.348 176.300 -0.041 0.000 1.008 276 R CA 0.431 56.508 56.100 -0.038 0.000 0.896 276 R CB 1.828 32.105 30.300 -0.039 0.000 1.187 276 R HN 1.124 nan 8.270 nan 0.000 0.440 277 A N 2.303 125.101 122.820 -0.035 0.000 2.493 277 A HA 0.673 4.992 4.320 -0.002 0.000 0.300 277 A C -0.263 177.305 177.584 -0.027 0.000 1.152 277 A CA -0.213 51.804 52.037 -0.034 0.000 0.643 277 A CB 0.381 19.361 19.000 -0.033 0.000 1.316 277 A HN 0.789 nan 8.150 nan 0.000 0.469 278 A N -0.669 122.138 122.820 -0.023 0.000 1.872 278 A HA 0.411 4.729 4.320 -0.002 0.000 0.214 278 A C 1.044 178.620 177.584 -0.013 0.000 1.187 278 A CA 2.208 54.234 52.037 -0.017 0.000 0.614 278 A CB -0.405 18.587 19.000 -0.013 0.000 0.826 278 A HN 1.003 nan 8.150 nan 0.000 0.442 279 T N -0.012 114.533 114.554 -0.015 0.000 2.824 279 T HA 0.623 4.971 4.350 -0.002 0.000 0.282 279 T C -0.784 173.905 174.700 -0.018 0.000 0.993 279 T CA -0.159 61.933 62.100 -0.013 0.000 0.967 279 T CB 1.283 70.145 68.868 -0.011 0.000 0.960 279 T HN 0.192 nan 8.240 nan 0.000 0.441 280 I N 3.387 123.947 120.570 -0.017 0.000 2.406 280 I HA 0.497 4.666 4.170 -0.002 0.000 0.290 280 I C 0.068 176.172 176.117 -0.020 0.000 0.999 280 I CA -0.848 60.440 61.300 -0.021 0.000 1.124 280 I CB 1.584 39.572 38.000 -0.021 0.000 1.289 280 I HN 0.317 nan 8.210 nan 0.000 0.441 281 R N 4.068 124.554 120.500 -0.024 0.000 2.409 281 R HA 0.381 4.719 4.340 -0.002 0.000 0.313 281 R C -0.963 175.319 176.300 -0.029 0.000 0.953 281 R CA -0.828 55.258 56.100 -0.024 0.000 0.849 281 R CB 1.779 32.066 30.300 -0.021 0.000 1.171 281 R HN 0.462 nan 8.270 nan 0.000 0.458 282 N N 1.385 120.067 118.700 -0.029 0.000 2.417 282 N HA 0.105 4.844 4.740 -0.002 0.000 0.274 282 N C 0.059 175.550 175.510 -0.032 0.000 0.987 282 N CA -0.206 52.823 53.050 -0.036 0.000 0.912 282 N CB 1.222 39.686 38.487 -0.039 0.000 1.177 282 N HN 0.431 nan 8.380 nan 0.000 0.490 283 Q N 1.508 121.288 119.800 -0.034 0.000 2.280 283 Q HA 0.297 4.636 4.340 -0.002 0.000 0.244 283 Q C 0.757 176.738 176.000 -0.032 0.000 0.847 283 Q CA 0.042 55.828 55.803 -0.028 0.000 0.945 283 Q CB 1.142 29.868 28.738 -0.021 0.000 1.115 283 Q HN 0.685 nan 8.270 nan 0.000 0.513 284 G N 0.802 109.575 108.800 -0.045 0.000 2.882 284 G HA2 0.328 4.286 3.960 -0.002 0.000 0.164 284 G HA3 0.328 4.286 3.960 -0.002 0.000 0.164 284 G C -0.690 174.162 174.900 -0.079 0.000 1.429 284 G CA -0.231 44.835 45.100 -0.057 0.000 1.059 284 G HN -0.019 nan 8.290 nan 0.000 0.581 285 K N -0.151 120.173 120.400 -0.126 0.000 2.376 285 K HA 0.555 4.874 4.320 -0.002 0.000 0.257 285 K C -1.254 175.201 176.600 -0.242 0.000 0.939 285 K CA -0.474 55.710 56.287 -0.171 0.000 0.809 285 K CB 1.271 33.652 32.500 -0.198 0.000 1.121 285 K HN 0.232 nan 8.250 nan 0.000 0.425 286 L N 3.157 124.272 121.223 -0.179 0.000 2.294 286 L HA 0.330 4.669 4.340 -0.002 0.000 0.283 286 L C -0.383 176.398 176.870 -0.149 0.000 1.015 286 L CA -0.648 54.088 54.840 -0.174 0.000 0.831 286 L CB 1.700 43.698 42.059 -0.102 0.000 1.217 286 L HN 0.544 nan 8.230 nan 0.000 0.420 287 S N 2.416 118.000 115.700 -0.193 0.000 2.519 287 S HA 0.721 5.190 4.470 -0.002 0.000 0.309 287 S C 0.120 174.730 174.600 0.017 0.000 1.100 287 S CA -0.260 57.902 58.200 -0.064 0.000 1.059 287 S CB 1.777 64.973 63.200 -0.008 0.000 1.008 287 S HN 0.654 nan 8.310 nan 0.000 0.478 288 A N 3.781 126.622 122.820 0.035 0.000 2.676 288 A HA 0.382 4.701 4.320 -0.002 0.000 0.297 288 A C -0.233 177.386 177.584 0.058 0.000 1.132 288 A CA -0.497 51.571 52.037 0.050 0.000 0.972 288 A CB -0.143 18.875 19.000 0.029 0.000 1.197 288 A HN 0.752 nan 8.150 nan 0.000 0.524 289 D N 1.237 121.683 120.400 0.077 0.000 2.506 289 D HA 0.218 4.857 4.640 -0.002 0.000 0.234 289 D C 0.222 176.555 176.300 0.055 0.000 1.143 289 D CA 1.092 55.132 54.000 0.066 0.000 0.871 289 D CB 1.009 41.858 40.800 0.082 0.000 1.190 289 D HN 0.234 nan 8.370 nan 0.000 0.459 290 S N 0.215 115.938 115.700 0.038 0.000 2.526 290 S HA 0.452 4.921 4.470 -0.002 0.000 0.293 290 S C 0.234 174.846 174.600 0.021 0.000 1.092 290 S CA -0.866 57.351 58.200 0.029 0.000 0.980 290 S CB 1.287 64.502 63.200 0.025 0.000 1.048 290 S HN 0.237 nan 8.310 nan 0.000 0.483 291 V N 1.689 121.612 119.914 0.015 0.000 3.214 291 V HA 0.514 4.632 4.120 -0.002 0.000 0.330 291 V C 0.285 176.384 176.094 0.008 0.000 1.403 291 V CA -0.086 62.219 62.300 0.009 0.000 1.143 291 V CB -0.105 31.720 31.823 0.004 0.000 1.098 291 V HN 0.604 nan 8.190 nan 0.000 0.463 292 S N 1.278 116.984 115.700 0.010 0.000 2.473 292 S HA 0.428 4.897 4.470 -0.002 0.000 0.307 292 S C 0.970 175.577 174.600 0.011 0.000 1.094 292 S CA -0.226 57.979 58.200 0.009 0.000 1.070 292 S CB 1.856 65.061 63.200 0.009 0.000 1.019 292 S HN 0.645 nan 8.310 nan 0.000 0.480 293 K N 2.643 123.048 120.400 0.010 0.000 2.362 293 K HA -0.034 4.285 4.320 -0.002 0.000 0.200 293 K C 0.112 176.719 176.600 0.011 0.000 1.046 293 K CA 1.377 57.670 56.287 0.010 0.000 0.952 293 K CB -0.156 32.349 32.500 0.009 0.000 0.753 293 K HN 0.544 nan 8.250 nan 0.000 0.466 294 D N 0.877 121.284 120.400 0.011 0.000 2.340 294 D HA 0.022 4.660 4.640 -0.002 0.000 0.220 294 D C -0.225 176.083 176.300 0.014 0.000 1.039 294 D CA 0.591 54.598 54.000 0.012 0.000 0.866 294 D CB 0.417 41.223 40.800 0.011 0.000 0.913 294 D HN 0.227 nan 8.370 nan 0.000 0.523 295 K N 0.200 120.609 120.400 0.015 0.000 2.565 295 K HA 0.296 4.614 4.320 -0.002 0.000 0.251 295 K C -1.610 175.002 176.600 0.020 0.000 0.956 295 K CA -0.354 55.943 56.287 0.017 0.000 0.809 295 K CB 1.899 34.410 32.500 0.017 0.000 1.267 295 K HN -0.281 nan 8.250 nan 0.000 0.438 296 S N 0.963 116.676 115.700 0.021 0.000 2.542 296 S HA 0.639 5.108 4.470 -0.002 0.000 0.293 296 S C -0.340 174.275 174.600 0.025 0.000 1.089 296 S CA -0.813 57.401 58.200 0.024 0.000 0.961 296 S CB 1.822 65.037 63.200 0.024 0.000 1.062 296 S HN 0.750 nan 8.310 nan 0.000 0.483 297 G N 0.888 109.705 108.800 0.027 0.000 2.580 297 G HA2 0.490 4.448 3.960 -0.002 0.000 0.278 297 G HA3 0.490 4.448 3.960 -0.002 0.000 0.278 297 G C -0.625 174.290 174.900 0.025 0.000 1.212 297 G CA -0.372 44.744 45.100 0.027 0.000 0.939 297 G HN 0.580 nan 8.290 nan 0.000 0.513 298 N N -1.124 117.590 118.700 0.022 0.000 2.397 298 N HA 0.451 5.190 4.740 -0.002 0.000 0.291 298 N C -1.203 174.317 175.510 0.015 0.000 1.065 298 N CA -0.544 52.519 53.050 0.022 0.000 0.884 298 N CB 1.380 39.879 38.487 0.019 0.000 1.551 298 N HN 0.332 nan 8.380 nan 0.000 0.487 299 I N 2.922 123.502 120.570 0.016 0.000 2.436 299 I HA 0.473 4.642 4.170 -0.002 0.000 0.289 299 I C -0.854 175.270 176.117 0.011 0.000 1.010 299 I CA -1.071 60.233 61.300 0.007 0.000 1.098 299 I CB 1.969 39.970 38.000 0.002 0.000 1.266 299 I HN 0.172 nan 8.210 nan 0.000 0.434 300 V N 7.228 127.143 119.914 0.003 0.000 2.525 300 V HA 0.486 4.605 4.120 -0.002 0.000 0.299 300 V C -0.341 175.751 176.094 -0.003 0.000 1.034 300 V CA -0.495 61.808 62.300 0.004 0.000 0.863 300 V CB 2.073 33.895 31.823 -0.000 0.000 0.999 300 V HN 0.459 nan 8.190 nan 0.000 0.423 301 L N 3.523 124.748 121.223 0.002 0.000 2.362 301 L HA 0.766 5.105 4.340 -0.002 0.000 0.275 301 L C -0.155 176.715 176.870 0.000 0.000 0.998 301 L CA -0.389 54.448 54.840 -0.004 0.000 0.820 301 L CB 2.002 44.058 42.059 -0.005 0.000 1.270 301 L HN 0.640 nan 8.230 nan 0.000 0.415 302 S N 2.200 117.895 115.700 -0.008 0.000 2.756 302 S HA 0.679 5.148 4.470 -0.002 0.000 0.303 302 S C -0.282 174.311 174.600 -0.011 0.000 1.135 302 S CA -0.385 57.811 58.200 -0.006 0.000 1.066 302 S CB 1.495 64.687 63.200 -0.013 0.000 1.008 302 S HN 0.719 nan 8.310 nan 0.000 0.482 303 A N 5.336 128.154 122.820 -0.004 0.000 3.173 303 A HA 0.359 4.678 4.320 -0.002 0.000 0.304 303 A C 1.295 178.877 177.584 -0.003 0.000 1.318 303 A CA -0.550 51.483 52.037 -0.007 0.000 1.069 303 A CB -0.184 18.814 19.000 -0.003 0.000 1.147 303 A HN 0.930 nan 8.150 nan 0.000 0.547 304 K N 0.432 120.826 120.400 -0.011 0.000 2.063 304 K HA -0.187 4.131 4.320 -0.002 0.000 0.208 304 K C 0.831 177.430 176.600 -0.002 0.000 1.048 304 K CA 2.094 58.376 56.287 -0.008 0.000 0.928 304 K CB 0.073 32.559 32.500 -0.024 0.000 0.713 304 K HN 0.538 nan 8.250 nan 0.000 0.442 305 E N -0.723 119.472 120.200 -0.008 0.000 2.479 305 E HA 0.135 4.484 4.350 -0.002 0.000 0.193 305 E C 0.472 177.072 176.600 0.001 0.000 1.049 305 E CA 0.308 56.706 56.400 -0.004 0.000 0.870 305 E CB 1.225 30.919 29.700 -0.010 0.000 0.944 305 E HN 0.467 nan 8.360 nan 0.000 0.492 306 G N -0.085 108.716 108.800 0.002 0.000 3.100 306 G HA2 0.293 4.252 3.960 -0.002 0.000 0.174 306 G HA3 0.293 4.252 3.960 -0.002 0.000 0.174 306 G C -1.277 173.626 174.900 0.006 0.000 1.136 306 G CA -0.590 44.512 45.100 0.003 0.000 0.881 306 G HN 0.068 nan 8.290 nan 0.000 0.616 307 E N -0.207 119.994 120.200 0.002 0.000 2.212 307 E HA 0.612 4.960 4.350 -0.002 0.000 0.268 307 E C -0.668 175.932 176.600 -0.000 0.000 0.902 307 E CA -0.987 55.414 56.400 0.003 0.000 0.779 307 E CB 1.904 31.604 29.700 -0.000 0.000 1.172 307 E HN 0.604 nan 8.360 nan 0.000 0.409 308 A N 4.484 127.306 122.820 0.003 0.000 2.366 308 A HA 0.190 4.508 4.320 -0.002 0.000 0.322 308 A C -0.274 177.308 177.584 -0.003 0.000 1.397 308 A CA -0.422 51.614 52.037 -0.001 0.000 0.984 308 A CB 0.295 19.299 19.000 0.005 0.000 1.149 308 A HN 0.704 nan 8.150 nan 0.000 0.540 309 E N 3.936 124.131 120.200 -0.009 0.000 2.014 309 E HA 0.328 4.677 4.350 -0.002 0.000 0.275 309 E C -0.908 175.683 176.600 -0.014 0.000 0.997 309 E CA -0.479 55.915 56.400 -0.011 0.000 0.804 309 E CB 0.311 30.004 29.700 -0.012 0.000 1.090 309 E HN 0.510 nan 8.360 nan 0.000 0.401 310 I N 4.818 125.380 120.570 -0.013 0.000 2.307 310 I HA 0.323 4.491 4.170 -0.002 0.000 0.287 310 I C 0.765 176.871 176.117 -0.019 0.000 1.054 310 I CA -0.238 61.052 61.300 -0.016 0.000 1.218 310 I CB 0.355 38.347 38.000 -0.013 0.000 1.398 310 I HN 0.533 nan 8.210 nan 0.000 0.475 311 G N 3.155 111.942 108.800 -0.021 0.000 2.828 311 G HA2 0.714 4.673 3.960 -0.002 0.000 0.244 311 G HA3 0.714 4.673 3.960 -0.002 0.000 0.244 311 G C 0.312 175.197 174.900 -0.025 0.000 1.365 311 G CA -0.087 45.000 45.100 -0.021 0.000 1.041 311 G HN 0.874 nan 8.290 nan 0.000 0.560 312 G N -2.085 106.701 108.800 -0.024 0.000 2.552 312 G HA2 0.021 3.980 3.960 -0.002 0.000 0.265 312 G HA3 0.021 3.980 3.960 -0.002 0.000 0.265 312 G C -0.456 174.426 174.900 -0.029 0.000 1.234 312 G CA 0.243 45.326 45.100 -0.028 0.000 0.944 312 G HN 1.575 nan 8.290 nan 0.000 0.568 313 V N 0.683 120.575 119.914 -0.037 0.000 2.531 313 V HA 0.637 4.755 4.120 -0.002 0.000 0.301 313 V C 0.255 176.322 176.094 -0.045 0.000 1.034 313 V CA -0.439 61.840 62.300 -0.034 0.000 0.865 313 V CB 1.589 33.396 31.823 -0.027 0.000 0.995 313 V HN 0.675 nan 8.190 nan 0.000 0.424 314 I N 3.506 124.056 120.570 -0.034 0.000 2.389 314 I HA 0.557 4.725 4.170 -0.002 0.000 0.288 314 I C -0.125 175.979 176.117 -0.021 0.000 0.999 314 I CA -0.116 61.163 61.300 -0.035 0.000 1.129 314 I CB 1.927 39.911 38.000 -0.027 0.000 1.288 314 I HN 0.591 nan 8.210 nan 0.000 0.444 315 S N 4.573 120.262 115.700 -0.019 0.000 2.538 315 S HA 0.836 5.305 4.470 -0.002 0.000 0.288 315 S C -0.556 174.051 174.600 0.011 0.000 1.108 315 S CA -0.370 57.831 58.200 0.001 0.000 0.971 315 S CB 1.707 64.916 63.200 0.015 0.000 1.041 315 S HN 0.699 nan 8.310 nan 0.000 0.483 316 A N 4.420 127.250 122.820 0.017 0.000 3.453 316 A HA 0.412 4.731 4.320 -0.002 0.000 0.262 316 A C -0.261 177.337 177.584 0.024 0.000 1.026 316 A CA -0.509 51.542 52.037 0.024 0.000 0.938 316 A CB 0.154 19.167 19.000 0.022 0.000 1.246 316 A HN 0.760 nan 8.150 nan 0.000 0.546 317 Q N 0.621 120.437 119.800 0.026 0.000 2.417 317 Q HA 0.329 4.668 4.340 -0.002 0.000 0.241 317 Q C -0.299 175.715 176.000 0.023 0.000 1.008 317 Q CA -0.212 55.605 55.803 0.022 0.000 0.901 317 Q CB 0.832 29.584 28.738 0.022 0.000 1.259 317 Q HN 0.475 nan 8.270 nan 0.000 0.489 318 N N 0.559 119.270 118.700 0.019 0.000 2.732 318 N HA 0.023 4.762 4.740 -0.002 0.000 0.247 318 N C -0.579 174.939 175.510 0.014 0.000 1.305 318 N CA -0.041 53.020 53.050 0.018 0.000 0.762 318 N CB 0.844 39.342 38.487 0.018 0.000 1.361 318 N HN 0.442 nan 8.380 nan 0.000 0.545 319 Q N 0.456 120.263 119.800 0.012 0.000 2.515 319 Q HA 0.050 4.389 4.340 -0.002 0.000 0.212 319 Q C 0.492 176.497 176.000 0.009 0.000 0.970 319 Q CA 0.742 56.551 55.803 0.010 0.000 0.941 319 Q CB 0.385 29.128 28.738 0.008 0.000 0.998 319 Q HN 0.608 nan 8.270 nan 0.000 0.518 320 Q N -1.247 118.558 119.800 0.010 0.000 2.384 320 Q HA 0.303 4.642 4.340 -0.002 0.000 0.207 320 Q C 0.605 176.611 176.000 0.010 0.000 0.904 320 Q CA 0.499 56.308 55.803 0.009 0.000 0.933 320 Q CB 1.061 29.804 28.738 0.009 0.000 1.077 320 Q HN 0.265 nan 8.270 nan 0.000 0.522 321 A N 0.135 122.962 122.820 0.011 0.000 4.978 321 A HA 0.370 4.689 4.320 -0.002 0.000 0.137 321 A C -1.194 176.398 177.584 0.014 0.000 0.956 321 A CA -0.526 51.518 52.037 0.012 0.000 1.577 321 A CB 0.567 19.575 19.000 0.013 0.000 2.444 321 A HN -0.024 nan 8.150 nan 0.000 1.089 322 K N 0.460 120.869 120.400 0.016 0.000 2.172 322 K HA 0.498 4.817 4.320 -0.002 0.000 0.276 322 K C 0.468 177.079 176.600 0.020 0.000 1.013 322 K CA 0.188 56.486 56.287 0.018 0.000 0.913 322 K CB 1.129 33.642 32.500 0.020 0.000 1.055 322 K HN 0.931 nan 8.250 nan 0.000 0.461 323 G N 1.716 110.528 108.800 0.020 0.000 2.690 323 G HA2 0.190 4.149 3.960 -0.002 0.000 0.239 323 G HA3 0.190 4.149 3.960 -0.002 0.000 0.239 323 G C 0.262 175.178 174.900 0.026 0.000 1.233 323 G CA -0.289 44.823 45.100 0.021 0.000 0.847 323 G HN 0.734 nan 8.290 nan 0.000 0.588 324 G N -0.788 108.029 108.800 0.027 0.000 2.516 324 G HA2 0.488 4.447 3.960 -0.002 0.000 0.276 324 G HA3 0.488 4.447 3.960 -0.002 0.000 0.276 324 G C -0.193 174.731 174.900 0.039 0.000 1.390 324 G CA -0.665 44.454 45.100 0.031 0.000 1.050 324 G HN 0.593 nan 8.290 nan 0.000 0.519 325 K N -0.915 119.512 120.400 0.045 0.000 2.259 325 K HA 0.594 4.913 4.320 -0.002 0.000 0.252 325 K C -1.059 175.576 176.600 0.059 0.000 0.936 325 K CA -0.548 55.778 56.287 0.065 0.000 0.810 325 K CB 2.256 34.800 32.500 0.073 0.000 1.143 325 K HN 0.250 nan 8.250 nan 0.000 0.427 329 T N 1.440 116.024 114.554 0.050 0.000 2.887 329 T HA 1.013 5.362 4.350 -0.002 0.000 0.292 329 T C -0.177 174.547 174.700 0.040 0.000 1.087 329 T CA -0.525 61.610 62.100 0.058 0.000 1.009 329 T CB 2.923 71.823 68.868 0.053 0.000 1.203 329 T HN 1.176 nan 8.240 nan 0.000 0.518 330 G N -0.056 108.773 108.800 0.047 0.000 2.315 330 G HA2 0.339 4.298 3.960 -0.002 0.000 0.294 330 G HA3 0.339 4.298 3.960 -0.002 0.000 0.294 330 G C -0.373 174.555 174.900 0.046 0.000 1.300 330 G CA -0.026 45.094 45.100 0.034 0.000 0.843 330 G HN 0.688 nan 8.290 nan 0.000 0.527 331 D N -0.479 119.942 120.400 0.036 0.000 2.178 331 D HA 0.076 4.714 4.640 -0.002 0.000 0.202 331 D C 0.630 176.957 176.300 0.045 0.000 0.974 331 D CA 1.266 55.293 54.000 0.044 0.000 0.841 331 D CB 0.119 40.938 40.800 0.032 0.000 0.953 331 D HN 0.318 nan 8.370 nan 0.000 0.478 332 K N -0.284 120.135 120.400 0.032 0.000 2.468 332 K HA 0.490 4.809 4.320 -0.002 0.000 0.252 332 K C -1.518 175.095 176.600 0.022 0.000 0.932 332 K CA -0.838 55.464 56.287 0.025 0.000 0.794 332 K CB 3.350 35.858 32.500 0.014 0.000 1.241 332 K HN -0.279 nan 8.250 nan 0.000 0.428 333 V N 2.038 121.965 119.914 0.021 0.000 2.483 333 V HA 0.389 4.508 4.120 -0.002 0.000 0.297 333 V C -0.738 175.360 176.094 0.007 0.000 1.027 333 V CA -0.592 61.720 62.300 0.019 0.000 0.855 333 V CB 1.977 33.821 31.823 0.035 0.000 0.995 333 V HN 0.795 nan 8.190 nan 0.000 0.424 334 T N 5.950 120.505 114.554 0.001 0.000 2.840 334 T HA 0.534 4.883 4.350 -0.002 0.000 0.287 334 T C -0.867 173.828 174.700 -0.009 0.000 0.991 334 T CA -0.321 61.775 62.100 -0.007 0.000 0.964 334 T CB 1.545 70.406 68.868 -0.010 0.000 0.954 334 T HN 0.394 nan 8.240 nan 0.000 0.438 335 L N 4.419 125.635 121.223 -0.012 0.000 2.262 335 L HA 0.492 4.830 4.340 -0.002 0.000 0.288 335 L C -0.016 176.843 176.870 -0.018 0.000 1.035 335 L CA -0.264 54.567 54.840 -0.015 0.000 0.820 335 L CB 0.280 42.328 42.059 -0.018 0.000 1.204 335 L HN 0.428 nan 8.230 nan 0.000 0.424 336 K N 2.837 123.226 120.400 -0.018 0.000 2.126 336 K HA 0.287 4.606 4.320 -0.002 0.000 0.257 336 K C -0.018 176.571 176.600 -0.019 0.000 1.007 336 K CA -0.646 55.630 56.287 -0.018 0.000 0.928 336 K CB 0.605 33.094 32.500 -0.017 0.000 1.013 336 K HN 0.562 nan 8.250 nan 0.000 0.473 337 T N 1.115 115.658 114.554 -0.019 0.000 2.849 337 T HA 0.030 4.379 4.350 -0.002 0.000 0.289 337 T C 1.252 175.942 174.700 -0.017 0.000 1.010 337 T CA 1.497 63.586 62.100 -0.018 0.000 1.161 337 T CB 0.047 68.906 68.868 -0.017 0.000 0.989 337 T HN 0.886 nan 8.240 nan 0.000 0.523 338 G N 2.033 110.822 108.800 -0.018 0.000 2.241 338 G HA2 -0.124 3.835 3.960 -0.002 0.000 0.244 338 G HA3 -0.124 3.835 3.960 -0.002 0.000 0.244 338 G C 0.336 175.225 174.900 -0.018 0.000 0.998 338 G CA 0.005 45.095 45.100 -0.017 0.000 0.621 338 G HN 1.226 nan 8.290 nan 0.000 0.519 339 A N -0.118 122.690 122.820 -0.020 0.000 2.425 339 A HA 0.656 4.975 4.320 -0.002 0.000 0.249 339 A C 0.236 177.806 177.584 -0.023 0.000 1.084 339 A CA 0.639 52.663 52.037 -0.021 0.000 0.781 339 A CB 1.034 20.020 19.000 -0.022 0.000 1.019 339 A HN 1.204 nan 8.150 nan 0.000 0.490 340 V N 3.687 123.588 119.914 -0.022 0.000 2.487 340 V HA 0.356 4.475 4.120 -0.002 0.000 0.298 340 V C -0.311 175.769 176.094 -0.022 0.000 1.028 340 V CA -0.185 62.102 62.300 -0.022 0.000 0.860 340 V CB 1.534 33.346 31.823 -0.018 0.000 0.991 340 V HN 0.738 nan 8.190 nan 0.000 0.427 341 I N 4.014 124.570 120.570 -0.024 0.000 2.339 341 I HA 0.419 4.587 4.170 -0.002 0.000 0.290 341 I C -0.773 175.333 176.117 -0.018 0.000 0.994 341 I CA -0.118 61.170 61.300 -0.020 0.000 1.191 341 I CB 1.538 39.526 38.000 -0.020 0.000 1.343 341 I HN 0.539 nan 8.210 nan 0.000 0.458 342 D N 7.939 128.332 120.400 -0.011 0.000 2.454 342 D HA 0.346 4.985 4.640 -0.002 0.000 0.247 342 D C -0.271 176.029 176.300 0.000 0.000 1.129 342 D CA -0.237 53.759 54.000 -0.007 0.000 0.877 342 D CB 1.200 41.999 40.800 -0.002 0.000 1.082 342 D HN 0.407 nan 8.370 nan 0.000 0.537 343 L N 2.634 123.857 121.223 -0.001 0.000 3.141 343 L HA 0.183 4.522 4.340 -0.002 0.000 0.267 343 L C 0.870 177.744 176.870 0.006 0.000 1.281 343 L CA -0.419 54.425 54.840 0.006 0.000 1.037 343 L CB 0.220 42.284 42.059 0.008 0.000 1.407 343 L HN 0.238 nan 8.230 nan 0.000 0.566 344 S N -0.769 114.933 115.700 0.003 0.000 2.614 344 S HA 0.799 5.267 4.470 -0.002 0.000 0.265 344 S C 0.297 174.902 174.600 0.008 0.000 1.303 344 S CA 0.189 58.391 58.200 0.003 0.000 1.000 344 S CB 2.221 65.421 63.200 -0.001 0.000 0.935 344 S HN 0.277 nan 8.310 nan 0.000 0.551 345 G N 0.232 109.037 108.800 0.008 0.000 2.500 345 G HA2 0.319 4.278 3.960 -0.002 0.000 0.299 345 G HA3 0.319 4.278 3.960 -0.002 0.000 0.299 345 G C -0.176 174.729 174.900 0.008 0.000 1.242 345 G CA -0.680 44.425 45.100 0.010 0.000 0.859 345 G HN 0.574 nan 8.290 nan 0.000 0.481 346 K N -0.354 120.052 120.400 0.009 0.000 2.057 346 K HA 0.009 4.327 4.320 -0.002 0.000 0.207 346 K C 0.802 177.407 176.600 0.009 0.000 1.049 346 K CA 1.315 57.607 56.287 0.008 0.000 0.931 346 K CB 0.082 32.587 32.500 0.009 0.000 0.714 346 K HN 0.458 nan 8.250 nan 0.000 0.440 347 E N -0.221 119.986 120.200 0.011 0.000 2.199 347 E HA 0.261 4.610 4.350 -0.002 0.000 0.269 347 E C -0.733 175.875 176.600 0.014 0.000 0.899 347 E CA -0.719 55.689 56.400 0.013 0.000 0.772 347 E CB 1.539 31.248 29.700 0.015 0.000 1.155 347 E HN 0.199 nan 8.360 nan 0.000 0.408 348 G N 2.097 110.905 108.800 0.014 0.000 2.544 348 G HA2 0.359 4.317 3.960 -0.002 0.000 0.242 348 G HA3 0.359 4.317 3.960 -0.002 0.000 0.242 348 G C 0.384 175.295 174.900 0.018 0.000 1.247 348 G CA 0.036 45.143 45.100 0.012 0.000 0.840 348 G HN 0.576 nan 8.290 nan 0.000 0.578 349 G N -0.663 108.148 108.800 0.018 0.000 2.504 349 G HA2 0.497 4.456 3.960 -0.002 0.000 0.257 349 G HA3 0.497 4.456 3.960 -0.002 0.000 0.257 349 G C -0.363 174.555 174.900 0.030 0.000 1.451 349 G CA -0.346 44.770 45.100 0.027 0.000 1.059 349 G HN 0.669 nan 8.290 nan 0.000 0.550 350 E N -1.825 118.402 120.200 0.044 0.000 2.275 350 E HA 0.487 4.835 4.350 -0.002 0.000 0.270 350 E C -1.574 175.066 176.600 0.067 0.000 0.882 350 E CA -0.555 55.877 56.400 0.054 0.000 0.758 350 E CB 2.161 31.924 29.700 0.105 0.000 1.195 350 E HN 0.391 nan 8.360 nan 0.000 0.419 351 T N 3.040 117.598 114.554 0.007 0.000 2.893 351 T HA 0.517 4.866 4.350 -0.002 0.000 0.293 351 T C -1.800 172.869 174.700 -0.051 0.000 1.027 351 T CA -0.303 61.820 62.100 0.038 0.000 0.988 351 T CB 0.547 69.422 68.868 0.012 0.000 1.043 351 T HN 0.376 nan 8.240 nan 0.000 0.461 352 Y N 3.723 124.048 120.300 0.042 0.000 2.350 352 Y HA 0.631 5.179 4.550 -0.002 0.000 0.338 352 Y C -0.209 175.722 175.900 0.052 0.000 0.961 352 Y CA -0.944 57.189 58.100 0.056 0.000 1.100 352 Y CB 1.676 40.167 38.460 0.052 0.000 1.179 352 Y HN 0.392 nan 8.280 nan 0.000 0.454 353 L N 3.252 124.573 121.223 0.164 0.000 2.377 353 L HA 0.525 4.864 4.340 -0.002 0.000 0.270 353 L C 0.632 177.593 176.870 0.152 0.000 0.991 353 L CA -0.446 54.467 54.840 0.121 0.000 0.851 353 L CB 1.639 43.733 42.059 0.059 0.000 1.218 353 L HN 0.998 nan 8.230 nan 0.000 0.420 354 G N 1.948 110.844 108.800 0.160 0.000 2.195 354 G HA2 -0.048 3.911 3.960 -0.002 0.000 0.246 354 G HA3 -0.048 3.911 3.960 -0.002 0.000 0.246 354 G C 0.378 175.462 174.900 0.308 0.000 0.984 354 G CA 0.078 45.295 45.100 0.196 0.000 0.633 354 G HN 1.282 nan 8.290 nan 0.000 0.525 355 G N -0.590 108.382 108.800 0.285 0.000 2.350 355 G HA2 0.552 4.511 3.960 -0.002 0.000 0.276 355 G HA3 0.552 4.511 3.960 -0.002 0.000 0.276 355 G C -1.024 174.033 174.900 0.261 0.000 1.313 355 G CA 0.671 45.899 45.100 0.214 0.000 0.903 355 G HN 1.234 nan 8.290 nan 0.000 0.490 356 D N -0.460 120.017 120.400 0.128 0.000 2.666 356 D HA 0.577 5.216 4.640 -0.002 0.000 0.252 356 D C -0.289 176.102 176.300 0.152 0.000 1.143 356 D CA -0.634 53.514 54.000 0.246 0.000 1.096 356 D CB 0.197 41.060 40.800 0.105 0.000 1.260 356 D HN 0.366 nan 8.370 nan 0.000 0.633 357 E N -0.382 119.926 120.200 0.181 0.000 2.417 357 E HA 0.181 4.530 4.350 -0.002 0.000 0.261 357 E C -0.014 176.598 176.600 0.020 0.000 1.000 357 E CA 0.376 56.860 56.400 0.140 0.000 0.919 357 E CB 0.083 29.875 29.700 0.153 0.000 0.955 357 E HN 0.399 nan 8.360 nan 0.000 0.455 358 R N 2.291 122.828 120.500 0.061 0.000 3.946 358 R HA -0.264 4.074 4.340 -0.002 0.000 0.329 358 R C 0.906 176.949 176.300 -0.429 0.000 1.209 358 R CA 0.483 56.574 56.100 -0.015 0.000 0.909 358 R CB -2.206 28.099 30.300 0.009 0.000 1.355 358 R HN 0.990 nan 8.270 nan 0.000 0.539 359 G N 0.096 108.387 108.800 -0.848 0.000 2.225 359 G HA2 -0.350 3.608 3.960 -0.002 0.000 0.267 359 G HA3 -0.350 3.608 3.960 -0.002 0.000 0.267 359 G C 0.658 175.082 174.900 -0.793 0.000 1.024 359 G CA 0.743 44.809 45.100 -1.722 0.000 0.784 359 G HN 0.639 nan 8.290 nan 0.000 0.507 360 E N -0.310 119.642 120.200 -0.412 0.000 2.150 360 E HA 0.167 4.516 4.350 -0.002 0.000 0.193 360 E C 1.980 178.464 176.600 -0.194 0.000 0.985 360 E CA 0.551 56.815 56.400 -0.227 0.000 0.814 360 E CB -0.170 29.455 29.700 -0.126 0.000 0.752 360 E HN 1.574 nan 8.360 nan 0.000 0.466 361 G N 2.396 111.067 108.800 -0.214 0.000 2.256 361 G HA2 -0.297 3.661 3.960 -0.002 0.000 0.272 361 G HA3 -0.297 3.661 3.960 -0.002 0.000 0.272 361 G C -0.225 174.619 174.900 -0.094 0.000 1.076 361 G CA 0.296 45.310 45.100 -0.144 0.000 0.882 361 G HN 0.118 nan 8.290 nan 0.000 0.497 362 K N -0.379 119.968 120.400 -0.089 0.000 2.258 362 K HA 0.343 4.662 4.320 -0.002 0.000 0.264 362 K C 1.225 177.781 176.600 -0.074 0.000 1.007 362 K CA 0.141 56.386 56.287 -0.069 0.000 0.941 362 K CB 0.208 32.672 32.500 -0.060 0.000 0.966 362 K HN 0.423 nan 8.250 nan 0.000 0.480 363 N N 0.283 118.947 118.700 -0.060 0.000 2.741 363 N HA -0.243 4.496 4.740 -0.002 0.000 0.251 363 N C 0.406 175.884 175.510 -0.053 0.000 1.112 363 N CA 0.256 53.270 53.050 -0.059 0.000 0.750 363 N CB -0.990 37.449 38.487 -0.082 0.000 1.119 363 N HN 0.990 nan 8.380 nan 0.000 0.561 364 G N -0.076 108.697 108.800 -0.046 0.000 2.155 364 G HA2 -0.355 3.604 3.960 -0.002 0.000 0.257 364 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.257 364 G C 0.286 175.163 174.900 -0.038 0.000 0.983 364 G CA 0.313 45.392 45.100 -0.035 0.000 0.676 364 G HN 0.664 nan 8.290 nan 0.000 0.528 365 I N 0.666 121.204 120.570 -0.054 0.000 2.752 365 I HA 0.248 4.417 4.170 -0.002 0.000 0.287 365 I C 0.909 177.011 176.117 -0.025 0.000 1.188 365 I CA -0.183 61.089 61.300 -0.047 0.000 1.427 365 I CB 0.674 38.633 38.000 -0.069 0.000 1.365 365 I HN 0.360 nan 8.210 nan 0.000 0.585 366 Q N 7.024 126.824 119.800 0.000 0.000 2.286 366 Q HA 0.338 4.677 4.340 -0.002 0.000 0.257 366 Q C -1.462 174.575 176.000 0.061 0.000 0.941 366 Q CA -0.560 55.258 55.803 0.025 0.000 0.912 366 Q CB 0.951 29.707 28.738 0.031 0.000 1.192 366 Q HN 0.645 nan 8.270 nan 0.000 0.410 367 L N 3.708 124.977 121.223 0.078 0.000 2.257 367 L HA 0.481 4.819 4.340 -0.002 0.000 0.290 367 L C 0.169 177.191 176.870 0.253 0.000 1.044 367 L CA -0.809 54.143 54.840 0.185 0.000 0.810 367 L CB 1.101 43.227 42.059 0.112 0.000 1.193 367 L HN 0.715 nan 8.230 nan 0.000 0.425 368 A N 3.713 126.702 122.820 0.282 0.000 2.498 368 A HA 0.142 4.460 4.320 -0.002 0.000 0.239 368 A C 1.112 178.797 177.584 0.169 0.000 1.068 368 A CA -0.081 52.062 52.037 0.175 0.000 0.766 368 A CB 0.300 19.374 19.000 0.123 0.000 1.003 368 A HN 0.879 nan 8.150 nan 0.000 0.497 369 K N 0.205 120.673 120.400 0.114 0.000 2.217 369 K HA -0.046 4.273 4.320 -0.002 0.000 0.202 369 K C 0.538 177.165 176.600 0.044 0.000 1.051 369 K CA 1.414 57.759 56.287 0.097 0.000 0.952 369 K CB 0.034 32.581 32.500 0.077 0.000 0.736 369 K HN 0.632 nan 8.250 nan 0.000 0.453 370 K N 0.635 121.049 120.400 0.023 0.000 2.565 370 K HA 0.165 4.483 4.320 -0.002 0.000 0.251 370 K C -1.760 174.831 176.600 -0.014 0.000 0.956 370 K CA -0.256 56.026 56.287 -0.009 0.000 0.809 370 K CB 2.174 34.673 32.500 -0.002 0.000 1.267 370 K HN -0.250 nan 8.250 nan 0.000 0.438 371 T N 1.633 116.162 114.554 -0.042 0.000 2.812 371 T HA 0.350 4.699 4.350 -0.002 0.000 0.282 371 T C -1.329 173.357 174.700 -0.025 0.000 0.990 371 T CA -0.604 61.480 62.100 -0.027 0.000 0.960 371 T CB 1.545 70.392 68.868 -0.034 0.000 0.948 371 T HN 0.390 nan 8.240 nan 0.000 0.438 372 S N 3.461 119.152 115.700 -0.015 0.000 2.707 372 S HA 0.600 5.069 4.470 -0.002 0.000 0.303 372 S C -0.862 173.730 174.600 -0.013 0.000 1.132 372 S CA -0.783 57.408 58.200 -0.014 0.000 1.046 372 S CB 0.182 63.369 63.200 -0.021 0.000 1.004 372 S HN 0.570 nan 8.310 nan 0.000 0.483 373 L N 4.861 126.077 121.223 -0.012 0.000 2.262 373 L HA 0.510 4.848 4.340 -0.002 0.000 0.288 373 L C 0.480 177.339 176.870 -0.018 0.000 1.035 373 L CA -0.552 54.277 54.840 -0.019 0.000 0.820 373 L CB 0.965 43.008 42.059 -0.027 0.000 1.204 373 L HN 0.607 nan 8.230 nan 0.000 0.424 374 E N 2.697 122.885 120.200 -0.020 0.000 2.349 374 E HA 0.161 4.510 4.350 -0.002 0.000 0.262 374 E C -0.219 176.369 176.600 -0.020 0.000 1.088 374 E CA -0.768 55.620 56.400 -0.020 0.000 0.899 374 E CB 1.424 31.112 29.700 -0.020 0.000 1.044 374 E HN 0.344 nan 8.360 nan 0.000 0.420 375 K N 0.344 120.734 120.400 -0.018 0.000 2.524 375 K HA -0.079 4.240 4.320 -0.002 0.000 0.279 375 K C 0.657 177.245 176.600 -0.020 0.000 0.993 375 K CA 1.137 57.414 56.287 -0.017 0.000 1.030 375 K CB -0.010 32.482 32.500 -0.014 0.000 0.891 375 K HN 0.751 nan 8.250 nan 0.000 0.488 376 G N 2.101 110.888 108.800 -0.022 0.000 2.162 376 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.260 376 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.260 376 G C -0.053 174.832 174.900 -0.025 0.000 0.976 376 G CA 0.544 45.630 45.100 -0.022 0.000 0.655 376 G HN 0.895 nan 8.290 nan 0.000 0.533 377 S N -0.651 115.032 115.700 -0.029 0.000 2.616 377 S HA 0.800 5.268 4.470 -0.002 0.000 0.277 377 S C -0.155 174.420 174.600 -0.041 0.000 1.234 377 S CA 0.366 58.547 58.200 -0.032 0.000 1.028 377 S CB 2.381 65.562 63.200 -0.031 0.000 0.988 377 S HN 0.637 nan 8.310 nan 0.000 0.522 378 T N 2.108 116.638 114.554 -0.041 0.000 2.881 378 T HA 0.506 4.854 4.350 -0.002 0.000 0.290 378 T C -0.656 174.014 174.700 -0.050 0.000 1.000 378 T CA -0.445 61.626 62.100 -0.049 0.000 0.978 378 T CB 0.656 69.500 68.868 -0.040 0.000 0.997 378 T HN 0.644 nan 8.240 nan 0.000 0.443 379 I N 3.680 124.210 120.570 -0.066 0.000 2.354 379 I HA 0.358 4.527 4.170 -0.002 0.000 0.286 379 I C -0.176 175.901 176.117 -0.066 0.000 1.007 379 I CA -0.800 60.461 61.300 -0.064 0.000 1.167 379 I CB 1.171 39.123 38.000 -0.080 0.000 1.320 379 I HN 0.407 nan 8.210 nan 0.000 0.458 380 N N 6.837 125.509 118.700 -0.047 0.000 2.546 380 N HA 0.243 4.982 4.740 -0.002 0.000 0.238 380 N C -0.099 175.392 175.510 -0.033 0.000 0.984 380 N CA -0.416 52.609 53.050 -0.041 0.000 0.935 380 N CB 1.418 39.888 38.487 -0.029 0.000 1.122 380 N HN 0.432 nan 8.380 nan 0.000 0.510 381 V N 1.137 121.027 119.914 -0.039 0.000 2.940 381 V HA 0.367 4.486 4.120 -0.002 0.000 0.366 381 V C 0.657 176.740 176.094 -0.019 0.000 1.353 381 V CA -0.594 61.691 62.300 -0.025 0.000 1.232 381 V CB -0.958 30.848 31.823 -0.029 0.000 1.278 381 V HN 0.497 nan 8.190 nan 0.000 0.546 382 S N 0.468 116.155 115.700 -0.021 0.000 2.600 382 S HA 0.759 5.228 4.470 -0.002 0.000 0.265 382 S C 0.334 174.931 174.600 -0.004 0.000 1.325 382 S CA 0.295 58.487 58.200 -0.015 0.000 1.002 382 S CB 1.414 64.603 63.200 -0.018 0.000 0.921 382 S HN 1.216 nan 8.310 nan 0.000 0.554 383 G N -0.142 108.657 108.800 -0.001 0.000 2.620 383 G HA2 0.450 4.409 3.960 -0.002 0.000 0.301 383 G HA3 0.450 4.409 3.960 -0.002 0.000 0.301 383 G C -0.000 174.901 174.900 0.003 0.000 1.347 383 G CA -1.014 44.089 45.100 0.004 0.000 0.971 383 G HN 0.644 nan 8.290 nan 0.000 0.488 384 K N 0.064 120.466 120.400 0.004 0.000 2.103 384 K HA -0.094 4.224 4.320 -0.002 0.000 0.207 384 K C 1.697 178.300 176.600 0.005 0.000 1.048 384 K CA 1.619 57.908 56.287 0.004 0.000 0.930 384 K CB 0.281 32.783 32.500 0.004 0.000 0.716 384 K HN 0.643 nan 8.250 nan 0.000 0.444 385 E N -0.217 119.987 120.200 0.007 0.000 2.290 385 E HA 0.052 4.401 4.350 -0.002 0.000 0.199 385 E C 0.214 176.820 176.600 0.010 0.000 0.912 385 E CA 0.209 56.614 56.400 0.008 0.000 0.924 385 E CB 0.648 30.353 29.700 0.008 0.000 0.901 385 E HN -0.036 nan 8.360 nan 0.000 0.487 386 K N 0.577 120.984 120.400 0.011 0.000 2.550 386 K HA 0.356 4.675 4.320 -0.002 0.000 0.252 386 K C -0.681 175.928 176.600 0.015 0.000 0.943 386 K CA -0.476 55.819 56.287 0.015 0.000 0.806 386 K CB 1.905 34.415 32.500 0.016 0.000 1.289 386 K HN 0.076 nan 8.250 nan 0.000 0.435 387 G N 1.386 110.196 108.800 0.018 0.000 2.606 387 G HA2 0.419 4.377 3.960 -0.002 0.000 0.252 387 G HA3 0.419 4.377 3.960 -0.002 0.000 0.252 387 G C 0.187 175.103 174.900 0.026 0.000 1.206 387 G CA -0.106 45.004 45.100 0.016 0.000 0.861 387 G HN 0.693 nan 8.290 nan 0.000 0.561 388 G N -0.731 108.081 108.800 0.021 0.000 3.075 388 G HA2 0.580 4.539 3.960 -0.002 0.000 0.156 388 G HA3 0.580 4.539 3.960 -0.002 0.000 0.156 388 G C -0.276 174.654 174.900 0.050 0.000 1.403 388 G CA -0.701 44.418 45.100 0.031 0.000 1.033 388 G HN 0.705 nan 8.290 nan 0.000 0.589 389 R N -1.389 119.133 120.500 0.037 0.000 2.548 389 R HA 0.579 4.918 4.340 -0.002 0.000 0.280 389 R C -1.649 174.632 176.300 -0.031 0.000 1.061 389 R CA -0.413 55.723 56.100 0.060 0.000 0.915 389 R CB 1.901 32.255 30.300 0.090 0.000 1.210 389 R HN 0.750 nan 8.270 nan 0.000 0.442 390 A N 5.731 128.507 122.820 -0.073 0.000 2.385 390 A HA 0.551 4.869 4.320 -0.002 0.000 0.290 390 A C -1.249 176.227 177.584 -0.180 0.000 1.094 390 A CA -0.662 51.289 52.037 -0.144 0.000 0.729 390 A CB 0.959 19.876 19.000 -0.138 0.000 1.194 390 A HN 0.469 nan 8.150 nan 0.000 0.442 391 I N 3.361 123.773 120.570 -0.263 0.000 2.389 391 I HA 0.461 4.630 4.170 -0.002 0.000 0.288 391 I C -0.539 175.543 176.117 -0.058 0.000 0.999 391 I CA -0.724 60.455 61.300 -0.201 0.000 1.129 391 I CB 1.225 38.948 38.000 -0.463 0.000 1.288 391 I HN 0.289 nan 8.210 nan 0.000 0.444 392 V N 6.434 126.370 119.914 0.037 0.000 2.531 392 V HA 0.488 4.607 4.120 -0.002 0.000 0.301 392 V C -0.804 175.404 176.094 0.190 0.000 1.034 392 V CA -0.668 61.685 62.300 0.087 0.000 0.865 392 V CB 2.811 34.649 31.823 0.024 0.000 0.995 392 V HN 0.759 nan 8.190 nan 0.000 0.424 393 W N 3.918 125.233 121.300 0.024 0.000 2.883 393 W HA 0.789 5.448 4.660 -0.002 0.000 0.335 393 W C -0.570 175.956 176.519 0.012 0.000 1.083 393 W CA -0.622 56.730 57.345 0.012 0.000 1.233 393 W CB 2.442 31.913 29.460 0.018 0.000 1.412 393 W HN 0.785 nan 8.180 nan 0.000 0.490 394 G N 3.530 111.702 108.800 -1.045 0.000 2.753 394 G HA2 0.182 4.140 3.960 -0.002 0.000 0.297 394 G HA3 0.182 4.140 3.960 -0.002 0.000 0.297 394 G C -0.087 174.185 174.900 -1.048 0.000 1.430 394 G CA -0.452 44.210 45.100 -0.731 0.000 1.040 394 G HN 0.406 nan 8.290 nan 0.000 0.530 395 D N 0.652 120.777 120.400 -0.459 0.000 2.133 395 D HA -0.127 4.511 4.640 -0.002 0.000 0.192 395 D C 1.030 177.232 176.300 -0.165 0.000 1.001 395 D CA 1.424 55.337 54.000 -0.146 0.000 0.844 395 D CB 0.177 41.112 40.800 0.225 0.000 0.944 395 D HN 0.397 nan 8.370 nan 0.000 0.447 396 I N 0.312 120.823 120.570 -0.098 0.000 2.354 396 I HA 0.402 4.570 4.170 -0.002 0.000 0.292 396 I C -0.361 175.700 176.117 -0.093 0.000 0.989 396 I CA -0.652 60.637 61.300 -0.018 0.000 1.188 396 I CB 1.816 39.861 38.000 0.075 0.000 1.342 396 I HN -0.161 nan 8.210 nan 0.000 0.457 397 A N 7.920 130.699 122.820 -0.069 0.000 2.335 397 A HA 0.831 5.149 4.320 -0.002 0.000 0.304 397 A C -1.032 176.605 177.584 0.090 0.000 1.118 397 A CA -0.420 51.566 52.037 -0.084 0.000 0.757 397 A CB 0.749 19.604 19.000 -0.242 0.000 1.188 397 A HN 0.653 nan 8.150 nan 0.000 0.460 398 L N 4.077 125.342 121.223 0.069 0.000 2.316 398 L HA 0.496 4.835 4.340 -0.002 0.000 0.280 398 L C -0.892 176.011 176.870 0.056 0.000 1.006 398 L CA -0.343 54.556 54.840 0.098 0.000 0.836 398 L CB 1.525 43.598 42.059 0.022 0.000 1.221 398 L HN 0.484 nan 8.230 nan 0.000 0.418 399 I N 2.447 123.067 120.570 0.083 0.000 2.382 399 I HA 0.292 4.461 4.170 -0.002 0.000 0.285 399 I C -0.062 176.089 176.117 0.057 0.000 1.007 399 I CA 0.087 61.424 61.300 0.062 0.000 1.142 399 I CB 1.413 39.478 38.000 0.108 0.000 1.289 399 I HN 0.596 nan 8.210 nan 0.000 0.453 400 D N 3.345 123.756 120.400 0.018 0.000 2.538 400 D HA 0.255 4.894 4.640 -0.002 0.000 0.241 400 D C 0.678 176.970 176.300 -0.013 0.000 1.297 400 D CA 0.118 54.126 54.000 0.012 0.000 0.804 400 D CB 1.115 41.920 40.800 0.008 0.000 1.122 400 D HN 0.614 nan 8.370 nan 0.000 0.519 401 G N -0.489 108.291 108.800 -0.034 0.000 2.828 401 G HA2 0.283 4.241 3.960 -0.002 0.000 0.244 401 G HA3 0.283 4.241 3.960 -0.002 0.000 0.244 401 G C -0.440 174.412 174.900 -0.081 0.000 1.365 401 G CA -0.474 44.596 45.100 -0.050 0.000 1.041 401 G HN 0.064 nan 8.290 nan 0.000 0.560 402 N N -0.237 118.412 118.700 -0.086 0.000 2.438 402 N HA 0.374 5.113 4.740 -0.002 0.000 0.282 402 N C -0.996 174.429 175.510 -0.141 0.000 1.037 402 N CA -0.299 52.684 53.050 -0.112 0.000 0.942 402 N CB 1.063 39.502 38.487 -0.081 0.000 1.136 402 N HN 0.265 nan 8.380 nan 0.000 0.481 403 I N 2.607 123.054 120.570 -0.205 0.000 2.420 403 I HA 0.169 4.338 4.170 -0.002 0.000 0.282 403 I C -0.247 175.749 176.117 -0.203 0.000 1.019 403 I CA -0.855 60.313 61.300 -0.219 0.000 1.130 403 I CB 1.283 39.094 38.000 -0.315 0.000 1.262 403 I HN 0.384 nan 8.210 nan 0.000 0.454 404 N N 5.750 124.368 118.700 -0.137 0.000 2.485 404 N HA 0.472 5.211 4.740 -0.002 0.000 0.243 404 N C -0.212 175.246 175.510 -0.087 0.000 0.987 404 N CA -0.303 52.684 53.050 -0.104 0.000 0.940 404 N CB 1.588 40.031 38.487 -0.072 0.000 1.122 404 N HN 0.684 nan 8.380 nan 0.000 0.509 405 A N 3.785 126.552 122.820 -0.088 0.000 2.749 405 A HA 0.223 4.542 4.320 -0.002 0.000 0.299 405 A C 0.212 177.777 177.584 -0.030 0.000 1.105 405 A CA -0.449 51.554 52.037 -0.057 0.000 0.987 405 A CB -0.158 18.802 19.000 -0.067 0.000 1.180 405 A HN 0.688 nan 8.150 nan 0.000 0.528 406 Q N -0.301 119.481 119.800 -0.030 0.000 2.373 406 Q HA 0.433 4.772 4.340 -0.002 0.000 0.255 406 Q C 0.908 176.905 176.000 -0.005 0.000 0.980 406 Q CA 0.347 56.141 55.803 -0.015 0.000 0.882 406 Q CB 1.298 30.025 28.738 -0.018 0.000 1.249 406 Q HN 0.521 nan 8.270 nan 0.000 0.438 407 G N 0.342 109.143 108.800 0.002 0.000 3.134 407 G HA2 0.167 4.126 3.960 -0.002 0.000 0.158 407 G HA3 0.167 4.126 3.960 -0.002 0.000 0.158 407 G C 0.687 175.589 174.900 0.004 0.000 1.334 407 G CA 0.302 45.406 45.100 0.006 0.000 1.001 407 G HN 0.648 nan 8.290 nan 0.000 0.600 408 S N -0.561 115.143 115.700 0.006 0.000 2.289 408 S HA 0.267 4.736 4.470 -0.002 0.000 0.193 408 S C 2.138 176.741 174.600 0.005 0.000 1.002 408 S CA 1.360 59.563 58.200 0.005 0.000 0.951 408 S CB -0.945 62.259 63.200 0.006 0.000 0.920 408 S HN 0.811 nan 8.310 nan 0.000 0.502 409 G N 2.850 111.654 108.800 0.007 0.000 2.648 409 G HA2 0.210 4.169 3.960 -0.002 0.000 0.217 409 G HA3 0.210 4.169 3.960 -0.002 0.000 0.217 409 G C -0.133 174.771 174.900 0.008 0.000 1.386 409 G CA 0.654 45.758 45.100 0.007 0.000 0.920 409 G HN 0.720 nan 8.290 nan 0.000 0.540 410 D N -0.369 120.037 120.400 0.010 0.000 2.163 410 D HA 0.272 4.911 4.640 -0.002 0.000 0.248 410 D C 0.862 177.171 176.300 0.015 0.000 1.035 410 D CA -0.942 53.066 54.000 0.012 0.000 0.872 410 D CB 2.464 43.272 40.800 0.013 0.000 1.183 410 D HN 0.098 nan 8.370 nan 0.000 0.445 411 I N 1.839 122.419 120.570 0.016 0.000 2.394 411 I HA -0.130 4.039 4.170 -0.002 0.000 0.251 411 I C 2.215 178.349 176.117 0.029 0.000 1.136 411 I CA 1.198 62.510 61.300 0.020 0.000 1.425 411 I CB -0.120 37.891 38.000 0.019 0.000 1.079 411 I HN 0.628 nan 8.210 nan 0.000 0.425 412 A N -0.317 122.520 122.820 0.029 0.000 2.125 412 A HA -0.188 4.130 4.320 -0.002 0.000 0.219 412 A C 2.321 179.924 177.584 0.032 0.000 1.156 412 A CA 1.465 53.522 52.037 0.033 0.000 0.671 412 A CB -0.396 18.621 19.000 0.029 0.000 0.794 412 A HN 0.347 nan 8.150 nan 0.000 0.459 413 K N -1.041 119.375 120.400 0.026 0.000 2.306 413 K HA -0.007 4.312 4.320 -0.002 0.000 0.200 413 K C 1.466 178.081 176.600 0.025 0.000 1.083 413 K CA 1.704 58.006 56.287 0.024 0.000 0.959 413 K CB 0.173 32.684 32.500 0.018 0.000 0.994 413 K HN 0.511 nan 8.250 nan 0.000 0.492 414 T N -2.191 112.378 114.554 0.024 0.000 3.040 414 T HA 0.296 4.645 4.350 -0.002 0.000 0.266 414 T C 0.834 175.549 174.700 0.026 0.000 1.005 414 T CA -0.187 61.926 62.100 0.023 0.000 0.906 414 T CB 0.538 69.415 68.868 0.016 0.000 1.082 414 T HN 0.093 nan 8.240 nan 0.000 0.531 415 G N 0.380 109.198 108.800 0.031 0.000 2.636 415 G HA2 0.523 4.482 3.960 -0.002 0.000 0.246 415 G HA3 0.523 4.482 3.960 -0.002 0.000 0.246 415 G C 0.452 175.382 174.900 0.050 0.000 1.216 415 G CA -0.209 44.910 45.100 0.031 0.000 0.854 415 G HN 0.504 nan 8.290 nan 0.000 0.572 416 G N -1.337 107.491 108.800 0.046 0.000 2.543 416 G HA2 0.524 4.483 3.960 -0.002 0.000 0.267 416 G HA3 0.524 4.483 3.960 -0.002 0.000 0.267 416 G C -1.265 173.718 174.900 0.139 0.000 1.406 416 G CA -0.796 44.353 45.100 0.082 0.000 1.048 416 G HN 0.610 nan 8.290 nan 0.000 0.548 417 F N -0.166 119.777 119.950 -0.012 0.000 2.518 417 F HA 0.631 5.157 4.527 -0.002 0.000 0.323 417 F C -0.882 174.908 175.800 -0.017 0.000 1.129 417 F CA -0.793 57.209 58.000 0.004 0.000 0.920 417 F CB 2.154 41.158 39.000 0.006 0.000 1.160 417 F HN 0.260 nan 8.300 nan 0.000 0.440 418 V N 5.609 125.102 119.914 -0.701 0.000 2.531 418 V HA 0.386 4.505 4.120 -0.002 0.000 0.301 418 V C -0.885 174.845 176.094 -0.607 0.000 1.034 418 V CA -0.750 61.219 62.300 -0.552 0.000 0.865 418 V CB 1.683 33.248 31.823 -0.429 0.000 0.995 418 V HN 0.790 nan 8.190 nan 0.000 0.424 419 E N 3.037 122.987 120.200 -0.416 0.000 2.199 419 E HA 0.660 5.009 4.350 -0.002 0.000 0.265 419 E C -0.850 175.772 176.600 0.038 0.000 0.882 419 E CA -0.475 55.845 56.400 -0.133 0.000 0.759 419 E CB 1.852 31.536 29.700 -0.027 0.000 1.148 419 E HN 0.807 nan 8.360 nan 0.000 0.412 420 T N 1.106 115.755 114.554 0.158 0.000 2.906 420 T HA 0.602 4.951 4.350 -0.002 0.000 0.302 420 T C -0.497 174.262 174.700 0.097 0.000 1.002 420 T CA -0.706 61.481 62.100 0.145 0.000 0.988 420 T CB 1.124 70.131 68.868 0.231 0.000 0.972 420 T HN 0.336 nan 8.240 nan 0.000 0.447 421 S N 1.878 117.619 115.700 0.067 0.000 2.651 421 S HA 1.032 5.501 4.470 -0.002 0.000 0.279 421 S C -0.225 174.121 174.600 -0.422 0.000 1.148 421 S CA -0.475 57.721 58.200 -0.007 0.000 0.837 421 S CB 1.773 65.104 63.200 0.218 0.000 1.138 421 S HN 1.645 nan 8.310 nan 0.000 0.478 422 G N -0.672 107.739 108.800 -0.648 0.000 2.495 422 G HA2 0.479 4.438 3.960 -0.002 0.000 0.294 422 G HA3 0.479 4.438 3.960 -0.002 0.000 0.294 422 G C -0.394 174.125 174.900 -0.636 0.000 1.397 422 G CA -0.674 43.634 45.100 -1.320 0.000 0.790 422 G HN 0.677 nan 8.290 nan 0.000 0.486 423 H N -0.178 118.715 119.070 -0.294 0.000 2.363 423 H HA 0.065 4.620 4.556 -0.002 0.000 0.301 423 H C -0.150 175.106 175.328 -0.121 0.000 1.074 423 H CA 1.187 57.210 56.048 -0.042 0.000 1.354 423 H CB 0.516 30.312 29.762 0.056 0.000 1.397 423 H HN 0.292 nan 8.280 nan 0.000 0.516 424 D N 1.266 121.627 120.400 -0.065 0.000 2.441 424 D HA 0.175 4.814 4.640 -0.002 0.000 0.231 424 D C -0.538 175.520 176.300 -0.403 0.000 1.073 424 D CA -0.426 53.443 54.000 -0.219 0.000 0.850 424 D CB 1.908 42.706 40.800 -0.004 0.000 1.062 424 D HN 0.005 nan 8.370 nan 0.000 0.524 425 L N 3.003 123.897 121.223 -0.549 0.000 2.282 425 L HA 0.487 4.825 4.340 -0.002 0.000 0.288 425 L C -1.485 174.994 176.870 -0.652 0.000 1.033 425 L CA -0.378 54.200 54.840 -0.438 0.000 0.807 425 L CB 0.565 42.462 42.059 -0.271 0.000 1.209 425 L HN 0.080 nan 8.230 nan 0.000 0.423 426 F N 6.456 126.374 119.950 -0.054 0.000 2.430 426 F HA 0.424 4.950 4.527 -0.002 0.000 0.362 426 F C -0.152 175.646 175.800 -0.004 0.000 1.103 426 F CA -0.805 57.178 58.000 -0.029 0.000 1.045 426 F CB 0.826 39.808 39.000 -0.030 0.000 1.276 426 F HN 0.178 nan 8.300 nan 0.000 0.444 427 I N 4.101 124.737 120.570 0.109 0.000 2.347 427 I HA 0.163 4.332 4.170 -0.002 0.000 0.294 427 I C 0.389 176.584 176.117 0.131 0.000 1.090 427 I CA -0.319 61.061 61.300 0.135 0.000 1.314 427 I CB 0.093 38.157 38.000 0.107 0.000 1.423 427 I HN 0.548 nan 8.210 nan 0.000 0.503 428 K N 4.279 124.756 120.400 0.127 0.000 2.098 428 K HA 0.189 4.507 4.320 -0.002 0.000 0.244 428 K C 0.459 177.103 176.600 0.074 0.000 1.014 428 K CA -0.490 55.851 56.287 0.091 0.000 0.917 428 K CB 0.880 33.419 32.500 0.064 0.000 1.072 428 K HN 0.369 nan 8.250 nan 0.000 0.477 429 D N 0.030 120.460 120.400 0.050 0.000 2.312 429 D HA -0.077 4.562 4.640 -0.002 0.000 0.211 429 D C 0.625 176.946 176.300 0.036 0.000 0.964 429 D CA 0.747 54.773 54.000 0.043 0.000 0.877 429 D CB 0.134 40.951 40.800 0.029 0.000 0.924 429 D HN 0.338 nan 8.370 nan 0.000 0.515 430 N N 0.570 119.286 118.700 0.028 0.000 2.336 430 N HA 0.085 4.824 4.740 -0.002 0.000 0.189 430 N C 0.181 175.698 175.510 0.012 0.000 1.113 430 N CA 0.017 53.076 53.050 0.015 0.000 0.858 430 N CB 0.339 38.828 38.487 0.003 0.000 0.970 430 N HN 0.063 nan 8.380 nan 0.000 0.471 431 A N 1.169 124.009 122.820 0.034 0.000 2.488 431 A HA 0.398 4.717 4.320 -0.002 0.000 0.249 431 A C 0.107 177.690 177.584 -0.001 0.000 1.083 431 A CA 0.233 52.281 52.037 0.020 0.000 0.768 431 A CB -0.042 19.014 19.000 0.094 0.000 1.017 431 A HN 0.194 nan 8.150 nan 0.000 0.496 432 I N 2.850 123.366 120.570 -0.091 0.000 2.500 432 I HA 0.326 4.495 4.170 -0.002 0.000 0.286 432 I C -1.008 174.948 176.117 -0.268 0.000 1.063 432 I CA -0.453 60.778 61.300 -0.115 0.000 1.062 432 I CB 2.268 40.225 38.000 -0.072 0.000 1.223 432 I HN 0.316 nan 8.210 nan 0.000 0.435 433 V N 4.939 124.618 119.914 -0.391 0.000 2.483 433 V HA 0.392 4.510 4.120 -0.002 0.000 0.297 433 V C -0.904 175.015 176.094 -0.291 0.000 1.027 433 V CA -0.634 61.315 62.300 -0.586 0.000 0.855 433 V CB 1.984 32.916 31.823 -1.484 0.000 0.995 433 V HN 0.551 nan 8.190 nan 0.000 0.424 434 D N 4.675 124.949 120.400 -0.211 0.000 2.472 434 D HA 0.719 5.357 4.640 -0.002 0.000 0.234 434 D C -0.097 176.147 176.300 -0.093 0.000 1.088 434 D CA 0.277 54.215 54.000 -0.104 0.000 0.882 434 D CB 2.016 42.771 40.800 -0.075 0.000 1.037 434 D HN 0.746 nan 8.370 nan 0.000 0.520 435 A N 1.877 124.668 122.820 -0.049 0.000 2.594 435 A HA 0.346 4.665 4.320 -0.002 0.000 0.291 435 A C 0.987 178.592 177.584 0.035 0.000 1.105 435 A CA -0.696 51.327 52.037 -0.023 0.000 0.694 435 A CB 1.919 20.879 19.000 -0.067 0.000 1.291 435 A HN 0.278 nan 8.150 nan 0.000 0.410 436 K N -0.124 120.308 120.400 0.054 0.000 2.057 436 K HA -0.056 4.263 4.320 -0.002 0.000 0.206 436 K C 0.406 177.068 176.600 0.103 0.000 1.050 436 K CA 1.966 58.298 56.287 0.076 0.000 0.935 436 K CB 0.055 32.606 32.500 0.084 0.000 0.715 436 K HN 0.695 nan 8.250 nan 0.000 0.439 437 E N -0.475 119.801 120.200 0.127 0.000 2.263 437 E HA 0.112 4.461 4.350 -0.002 0.000 0.268 437 E C -2.081 174.568 176.600 0.082 0.000 0.884 437 E CA -0.903 55.585 56.400 0.146 0.000 0.766 437 E CB 0.839 30.694 29.700 0.260 0.000 1.196 437 E HN 0.188 nan 8.360 nan 0.000 0.416 438 W N 7.311 128.537 121.300 -0.124 0.000 2.336 438 W HA 0.444 5.103 4.660 -0.001 0.000 0.315 438 W C -2.098 174.329 176.519 -0.153 0.000 1.016 438 W CA -1.218 56.011 57.345 -0.194 0.000 1.318 438 W CB 0.534 29.917 29.460 -0.128 0.000 1.247 438 W HN 0.468 nan 8.180 nan 0.000 0.414 439 L N 6.126 127.366 121.223 0.028 0.000 2.307 439 L HA 0.323 4.662 4.340 -0.002 0.000 0.282 439 L C 0.906 177.718 176.870 -0.095 0.000 1.051 439 L CA -0.094 54.712 54.840 -0.057 0.000 0.804 439 L CB 1.460 43.537 42.059 0.030 0.000 1.197 439 L HN 0.456 nan 8.230 nan 0.000 0.431 440 L N 2.831 123.951 121.223 -0.173 0.000 2.818 440 L HA 0.341 4.680 4.340 -0.002 0.000 0.243 440 L C -0.267 176.574 176.870 -0.048 0.000 1.185 440 L CA 0.049 54.796 54.840 -0.155 0.000 0.988 440 L CB -0.252 41.641 42.059 -0.277 0.000 1.292 440 L HN 0.617 nan 8.230 nan 0.000 0.519 441 D N 0.000 120.410 120.400 0.016 0.000 6.856 441 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 441 D CA 0.000 54.042 54.000 0.070 0.000 0.868 441 D CB 0.000 40.828 40.800 0.047 0.000 0.688 441 D HN 0.000 nan 8.370 nan 0.000 0.683