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 4pah_1_A DATA FIRST_RESID 117 DATA SEQUENCE TVPWFPRTIQ ELDRFANQIL SYGAELDADH PGFKDPVYRA RRKQFADIAY DATA SEQUENCE NYRHGQPIPR VEYMEEEKKT WGTVFKTLKS LYKTHAcYEY NHIFPLLEKY DATA SEQUENCE CGFHEDNIPQ LEDVSQFLQT CTGFRLRPVA GLLSSRDFLG GLAFRVFHCT DATA SEQUENCE QYIRHGSKPM YTPEPDICHE LLGHVPLFSD RSFAQFSQEI GLASLGAPDE DATA SEQUENCE YIEKLATIYW FTVEFGLcKQ GDSIKAYGAG LLSSFGELQY CLSEKPKLLP DATA SEQUENCE LELEKTAIQN YTVTEFQPLY YVAESFNDAK EKVRNFAATI PRPFSVRYDP DATA SEQUENCE YTQRIEVL 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 117 T HA 0.000 nan 4.350 nan 0.000 0.228 117 T C 0.000 174.787 174.700 0.145 0.000 1.109 117 T CA 0.000 62.165 62.100 0.108 0.000 1.349 117 T CB 0.000 68.927 68.868 0.097 0.000 0.612 118 V N 6.082 126.100 119.914 0.173 0.000 3.067 118 V HA 0.007 4.158 4.120 0.050 0.000 0.285 118 V C -1.366 174.885 176.094 0.262 0.000 1.308 118 V CA 0.092 62.540 62.300 0.247 0.000 1.374 118 V CB -0.796 31.242 31.823 0.359 0.000 0.808 118 V HN 0.776 nan 8.190 nan 0.000 0.448 119 P HA -0.015 nan 4.420 nan 0.000 0.269 119 P C -0.209 177.323 177.300 0.386 0.000 1.209 119 P CA -0.486 62.793 63.100 0.298 0.000 0.776 119 P CB 0.564 32.422 31.700 0.262 0.000 0.876 120 W N 5.102 126.505 121.300 0.172 0.000 2.193 120 W HA 0.309 4.999 4.660 0.050 0.000 0.338 120 W C -0.785 175.878 176.519 0.240 0.000 1.310 120 W CA 0.396 57.799 57.345 0.098 0.000 1.243 120 W CB -0.032 29.457 29.460 0.049 0.000 1.165 120 W HN 0.350 nan 8.180 nan 0.000 0.566 121 F N 4.568 123.941 119.950 -0.962 0.000 2.613 121 F HA 0.656 5.213 4.527 0.050 0.000 0.310 121 F C -2.569 172.312 175.800 -1.532 0.000 1.085 121 F CA -3.475 53.948 58.000 -0.963 0.000 0.945 121 F CB 0.560 39.380 39.000 -0.301 0.000 1.298 121 F HN 0.141 nan 8.300 nan 0.000 0.455 122 P HA 0.243 nan 4.420 nan 0.000 0.271 122 P C -0.613 176.645 177.300 -0.070 0.000 1.216 122 P CA -0.200 62.546 63.100 -0.590 0.000 0.776 122 P CB 1.653 33.124 31.700 -0.382 0.000 0.881 123 R N 0.535 120.986 120.500 -0.082 0.000 2.335 123 R HA 0.148 4.519 4.340 0.050 0.000 0.210 123 R C 0.739 177.171 176.300 0.221 0.000 0.892 123 R CA 0.398 56.557 56.100 0.098 0.000 1.048 123 R CB 0.436 30.694 30.300 -0.070 0.000 1.067 123 R HN 0.616 nan 8.270 nan 0.000 0.524 124 T N -3.297 111.321 114.554 0.106 0.000 2.906 124 T HA 0.306 4.686 4.350 0.050 0.000 0.295 124 T C 0.815 175.378 174.700 -0.229 0.000 1.075 124 T CA -0.833 61.319 62.100 0.087 0.000 1.005 124 T CB 1.916 70.773 68.868 -0.018 0.000 1.136 124 T HN -0.022 nan 8.240 nan 0.000 0.498 125 I N 0.649 121.081 120.570 -0.230 0.000 2.454 125 I HA -0.161 4.039 4.170 0.050 0.000 0.254 125 I C 2.113 177.801 176.117 -0.715 0.000 1.156 125 I CA 1.439 62.348 61.300 -0.651 0.000 1.433 125 I CB 0.003 37.797 38.000 -0.344 0.000 1.082 125 I HN 0.693 nan 8.210 nan 0.000 0.432 126 Q N 0.573 120.079 119.800 -0.490 0.000 2.230 126 Q HA -0.171 4.199 4.340 0.050 0.000 0.202 126 Q C 1.804 177.643 176.000 -0.268 0.000 0.963 126 Q CA 1.144 56.742 55.803 -0.341 0.000 0.866 126 Q CB -0.154 28.498 28.738 -0.143 0.000 0.931 126 Q HN 0.526 nan 8.270 nan 0.000 0.452 127 E N 0.120 120.153 120.200 -0.278 0.000 2.409 127 E HA -0.105 4.275 4.350 0.050 0.000 0.198 127 E C 1.290 177.689 176.600 -0.336 0.000 1.024 127 E CA 0.278 56.572 56.400 -0.178 0.000 0.861 127 E CB -0.083 29.597 29.700 -0.032 0.000 0.788 127 E HN 0.389 nan 8.360 nan 0.000 0.521 128 L N 1.009 121.892 121.223 -0.567 0.000 2.353 128 L HA -0.188 4.182 4.340 0.050 0.000 0.220 128 L C 1.531 178.075 176.870 -0.543 0.000 1.133 128 L CA 0.588 54.914 54.840 -0.856 0.000 0.798 128 L CB -0.338 41.376 42.059 -0.574 0.000 0.922 128 L HN 0.065 nan 8.230 nan 0.000 0.445 129 D N 0.182 120.423 120.400 -0.266 0.000 2.263 129 D HA -0.199 4.471 4.640 0.050 0.000 0.208 129 D C 2.168 178.400 176.300 -0.113 0.000 0.971 129 D CA 0.832 54.758 54.000 -0.123 0.000 0.867 129 D CB -0.108 40.629 40.800 -0.105 0.000 0.929 129 D HN 0.275 nan 8.370 nan 0.000 0.492 130 R N -0.103 120.298 120.500 -0.166 0.000 2.241 130 R HA -0.120 4.251 4.340 0.050 0.000 0.224 130 R C 1.638 178.003 176.300 0.109 0.000 1.101 130 R CA 0.615 56.663 56.100 -0.087 0.000 0.995 130 R CB -0.192 30.009 30.300 -0.165 0.000 0.870 130 R HN 0.021 nan 8.270 nan 0.000 0.463 131 F N 0.685 120.667 119.950 0.052 0.000 2.216 131 F HA -0.021 4.535 4.527 0.049 0.000 0.300 131 F C 2.441 178.259 175.800 0.030 0.000 1.085 131 F CA 0.598 58.626 58.000 0.047 0.000 1.326 131 F CB -1.157 37.860 39.000 0.029 0.000 1.027 131 F HN 0.132 nan 8.300 nan 0.000 0.497 132 A N 0.105 123.057 122.820 0.219 0.000 2.024 132 A HA -0.194 4.156 4.320 0.050 0.000 0.220 132 A C 1.630 179.311 177.584 0.161 0.000 1.164 132 A CA 1.615 53.735 52.037 0.139 0.000 0.643 132 A CB -0.764 18.207 19.000 -0.048 0.000 0.806 132 A HN 0.386 nan 8.150 nan 0.000 0.451 133 N N -0.392 118.377 118.700 0.116 0.000 2.327 133 N HA 0.110 4.880 4.740 0.050 0.000 0.231 133 N C 0.074 175.647 175.510 0.105 0.000 1.130 133 N CA 0.194 53.322 53.050 0.130 0.000 0.845 133 N CB 0.649 39.172 38.487 0.061 0.000 1.073 133 N HN 0.653 nan 8.380 nan 0.000 0.496 134 Q N 0.305 120.174 119.800 0.114 0.000 2.023 134 Q HA 0.247 4.617 4.340 0.050 0.000 0.211 134 Q C 0.090 176.120 176.000 0.051 0.000 0.787 134 Q CA -0.110 55.741 55.803 0.080 0.000 1.035 134 Q CB 1.052 29.847 28.738 0.095 0.000 1.221 134 Q HN 0.391 nan 8.270 nan 0.000 0.443 135 I N -2.279 118.329 120.570 0.064 0.000 2.797 135 I HA 0.390 4.590 4.170 0.050 0.000 0.310 135 I C -0.028 176.102 176.117 0.023 0.000 0.990 135 I CA -1.397 59.927 61.300 0.040 0.000 1.228 135 I CB 0.663 38.700 38.000 0.062 0.000 1.406 135 I HN -0.143 nan 8.210 nan 0.000 0.534 136 L N 3.312 124.546 121.223 0.020 0.000 2.433 136 L HA 0.205 4.575 4.340 0.050 0.000 0.275 136 L C 1.023 177.862 176.870 -0.053 0.000 1.128 136 L CA 0.812 55.664 54.840 0.020 0.000 0.875 136 L CB 0.733 42.819 42.059 0.046 0.000 1.171 136 L HN 0.765 nan 8.230 nan 0.000 0.463 137 S N 3.914 119.507 115.700 -0.178 0.000 2.453 137 S HA 0.013 4.513 4.470 0.050 0.000 0.231 137 S C -0.126 174.057 174.600 -0.695 0.000 1.005 137 S CA 0.881 58.784 58.200 -0.496 0.000 0.949 137 S CB -0.303 62.418 63.200 -0.798 0.000 0.774 137 S HN 0.614 nan 8.310 nan 0.000 0.510 138 Y N 1.951 122.255 120.300 0.007 0.000 2.717 138 Y HA 0.559 5.139 4.550 0.049 0.000 0.329 138 Y C 0.987 176.891 175.900 0.006 0.000 1.017 138 Y CA -1.152 56.951 58.100 0.005 0.000 1.275 138 Y CB -0.060 38.404 38.460 0.006 0.000 1.109 138 Y HN 0.055 nan 8.280 nan 0.000 0.511 139 G N 0.659 109.490 108.800 0.052 0.000 2.636 139 G HA2 0.284 4.274 3.960 0.050 0.000 0.246 139 G HA3 0.284 4.274 3.960 0.050 0.000 0.246 139 G C 0.961 175.887 174.900 0.043 0.000 1.216 139 G CA -0.036 45.082 45.100 0.029 0.000 0.854 139 G HN 0.765 nan 8.290 nan 0.000 0.572 140 A N 0.118 122.967 122.820 0.047 0.000 2.024 140 A HA -0.082 4.268 4.320 0.050 0.000 0.220 140 A C 2.139 179.743 177.584 0.035 0.000 1.164 140 A CA 1.943 54.040 52.037 0.100 0.000 0.643 140 A CB -0.290 18.823 19.000 0.188 0.000 0.806 140 A HN 0.770 nan 8.150 nan 0.000 0.451 141 E N 0.638 120.730 120.200 -0.179 0.000 2.409 141 E HA -0.102 4.279 4.350 0.050 0.000 0.198 141 E C 1.395 177.969 176.600 -0.043 0.000 1.024 141 E CA 0.780 56.904 56.400 -0.459 0.000 0.861 141 E CB -0.439 29.046 29.700 -0.359 0.000 0.788 141 E HN 0.661 nan 8.360 nan 0.000 0.521 142 L N 0.983 122.235 121.223 0.048 0.000 2.558 142 L HA 0.115 4.485 4.340 0.050 0.000 0.225 142 L C 0.263 177.157 176.870 0.040 0.000 1.128 142 L CA -0.030 54.909 54.840 0.165 0.000 0.868 142 L CB -0.088 42.060 42.059 0.149 0.000 1.006 142 L HN -0.127 nan 8.230 nan 0.000 0.454 143 D N 0.593 120.955 120.400 -0.064 0.000 2.304 143 D HA 0.163 4.833 4.640 0.050 0.000 0.250 143 D C 1.012 176.901 176.300 -0.686 0.000 1.107 143 D CA 0.179 54.028 54.000 -0.253 0.000 0.885 143 D CB 2.015 42.767 40.800 -0.079 0.000 1.192 143 D HN -0.019 nan 8.370 nan 0.000 0.436 144 A N 2.264 124.480 122.820 -1.006 0.000 2.076 144 A HA -0.214 4.136 4.320 0.050 0.000 0.220 144 A C 1.685 178.989 177.584 -0.467 0.000 1.160 144 A CA 1.298 52.541 52.037 -1.324 0.000 0.653 144 A CB -0.147 18.480 19.000 -0.622 0.000 0.801 144 A HN 0.485 nan 8.150 nan 0.000 0.455 145 D N -1.290 118.954 120.400 -0.261 0.000 2.317 145 D HA -0.071 4.599 4.640 0.050 0.000 0.211 145 D C 0.794 177.107 176.300 0.022 0.000 0.966 145 D CA 0.161 54.114 54.000 -0.078 0.000 0.876 145 D CB -0.295 40.474 40.800 -0.052 0.000 0.927 145 D HN 0.528 nan 8.370 nan 0.000 0.519 146 H N -0.054 118.996 119.070 -0.033 0.000 2.848 146 H HA 0.045 4.631 4.556 0.049 0.000 0.341 146 H C -1.639 173.724 175.328 0.058 0.000 1.060 146 H CA -1.077 55.010 56.048 0.065 0.000 1.444 146 H CB 1.631 31.453 29.762 0.101 0.000 1.446 146 H HN -0.049 nan 8.280 nan 0.000 0.583 147 P HA -0.092 nan 4.420 nan 0.000 0.218 147 P C 0.952 178.088 177.300 -0.275 0.000 1.146 147 P CA 1.646 64.683 63.100 -0.104 0.000 0.813 147 P CB 0.176 31.834 31.700 -0.071 0.000 0.778 148 G N -2.529 106.266 108.800 -0.008 0.000 3.337 148 G HA2 -0.084 3.906 3.960 0.050 0.000 0.246 148 G HA3 -0.084 3.906 3.960 0.050 0.000 0.246 148 G C 0.897 175.820 174.900 0.038 0.000 1.131 148 G CA -0.313 44.531 45.100 -0.427 0.000 0.773 148 G HN 0.106 nan 8.290 nan 0.000 0.544 149 F N 2.068 122.025 119.950 0.013 0.000 2.126 149 F HA -0.033 4.528 4.527 0.056 0.000 0.299 149 F C 2.141 177.952 175.800 0.017 0.000 1.096 149 F CA 1.410 59.432 58.000 0.036 0.000 1.255 149 F CB 0.204 39.237 39.000 0.056 0.000 0.997 149 F HN 0.082 nan 8.300 nan 0.000 0.479 150 K N -0.426 119.872 120.400 -0.170 0.000 2.505 150 K HA -0.027 4.323 4.320 0.050 0.000 0.192 150 K C -0.112 176.405 176.600 -0.139 0.000 1.025 150 K CA 0.270 56.397 56.287 -0.268 0.000 1.086 150 K CB -0.188 32.246 32.500 -0.110 0.000 0.840 150 K HN 0.094 nan 8.250 nan 0.000 0.514 151 D N 1.646 122.009 120.400 -0.062 0.000 2.467 151 D HA 0.073 4.743 4.640 0.050 0.000 0.220 151 D C -1.558 174.798 176.300 0.093 0.000 1.103 151 D CA -2.480 51.558 54.000 0.063 0.000 0.886 151 D CB 1.385 42.294 40.800 0.182 0.000 1.025 151 D HN -0.058 nan 8.370 nan 0.000 0.514 152 P HA -0.125 nan 4.420 nan 0.000 0.220 152 P C 1.489 178.826 177.300 0.061 0.000 1.148 152 P CA 0.305 63.421 63.100 0.026 0.000 0.803 152 P CB 0.751 32.448 31.700 -0.006 0.000 0.782 153 V N -0.563 119.411 119.914 0.099 0.000 2.307 153 V HA -0.241 3.909 4.120 0.050 0.000 0.245 153 V C 2.641 178.824 176.094 0.148 0.000 1.045 153 V CA 1.708 64.070 62.300 0.104 0.000 1.024 153 V CB -1.510 30.386 31.823 0.121 0.000 0.651 153 V HN -0.021 nan 8.190 nan 0.000 0.449 154 Y N 1.444 121.815 120.300 0.119 0.000 2.128 154 Y HA -0.294 4.273 4.550 0.029 0.000 0.284 154 Y C 2.713 178.673 175.900 0.101 0.000 1.154 154 Y CA 2.358 60.558 58.100 0.167 0.000 1.149 154 Y CB -0.272 38.364 38.460 0.293 0.000 0.976 154 Y HN 0.139 nan 8.280 nan 0.000 0.505 155 R N 0.686 121.253 120.500 0.113 0.000 2.083 155 R HA -0.176 4.194 4.340 0.050 0.000 0.237 155 R C 2.275 178.534 176.300 -0.068 0.000 1.137 155 R CA 1.835 57.933 56.100 -0.003 0.000 0.951 155 R CB -1.014 29.303 30.300 0.028 0.000 0.851 155 R HN 0.400 nan 8.270 nan 0.000 0.434 156 A N -0.011 122.786 122.820 -0.037 0.000 1.930 156 A HA -0.094 4.256 4.320 0.050 0.000 0.217 156 A C 2.168 179.701 177.584 -0.085 0.000 1.175 156 A CA 1.499 53.504 52.037 -0.053 0.000 0.627 156 A CB -0.483 18.498 19.000 -0.032 0.000 0.815 156 A HN 0.304 nan 8.150 nan 0.000 0.443 157 R N -0.055 120.389 120.500 -0.092 0.000 2.092 157 R HA -0.028 4.342 4.340 0.050 0.000 0.231 157 R C 2.125 178.398 176.300 -0.045 0.000 1.119 157 R CA 1.392 57.432 56.100 -0.099 0.000 0.970 157 R CB -0.407 29.875 30.300 -0.031 0.000 0.864 157 R HN 0.366 nan 8.270 nan 0.000 0.440 158 R N 0.573 120.978 120.500 -0.159 0.000 2.096 158 R HA -0.069 4.301 4.340 0.050 0.000 0.235 158 R C 1.917 178.206 176.300 -0.018 0.000 1.127 158 R CA 0.972 57.004 56.100 -0.114 0.000 0.968 158 R CB -0.454 29.629 30.300 -0.362 0.000 0.861 158 R HN 0.121 nan 8.270 nan 0.000 0.440 159 K N 1.533 121.894 120.400 -0.064 0.000 2.097 159 K HA -0.155 4.195 4.320 0.050 0.000 0.205 159 K C 1.907 178.484 176.600 -0.038 0.000 1.050 159 K CA 1.343 57.600 56.287 -0.050 0.000 0.938 159 K CB -0.073 32.389 32.500 -0.064 0.000 0.718 159 K HN 0.260 nan 8.250 nan 0.000 0.442 160 Q N -0.886 118.861 119.800 -0.088 0.000 2.050 160 Q HA -0.139 4.231 4.340 0.050 0.000 0.202 160 Q C 1.929 177.845 176.000 -0.140 0.000 0.980 160 Q CA 1.713 57.416 55.803 -0.167 0.000 0.840 160 Q CB -0.151 28.401 28.738 -0.310 0.000 0.898 160 Q HN 0.219 nan 8.270 nan 0.000 0.424 161 F N 0.180 120.133 119.950 0.005 0.000 2.186 161 F HA -0.037 4.519 4.527 0.048 0.000 0.299 161 F C 2.368 178.221 175.800 0.087 0.000 1.090 161 F CA 0.962 58.999 58.000 0.062 0.000 1.307 161 F CB -0.656 38.432 39.000 0.146 0.000 1.019 161 F HN 0.195 nan 8.300 nan 0.000 0.489 162 A N -0.042 122.923 122.820 0.243 0.000 1.933 162 A HA -0.192 4.158 4.320 0.050 0.000 0.218 162 A C 1.961 179.639 177.584 0.156 0.000 1.175 162 A CA 2.058 54.198 52.037 0.170 0.000 0.628 162 A CB -0.750 18.289 19.000 0.066 0.000 0.814 162 A HN 0.263 nan 8.150 nan 0.000 0.444 163 D N -0.096 120.364 120.400 0.099 0.000 2.144 163 D HA -0.081 4.589 4.640 0.050 0.000 0.200 163 D C 1.816 178.213 176.300 0.162 0.000 0.978 163 D CA 0.935 55.001 54.000 0.109 0.000 0.833 163 D CB -0.307 40.513 40.800 0.034 0.000 0.961 163 D HN 0.528 nan 8.370 nan 0.000 0.470 164 I N 1.111 121.765 120.570 0.140 0.000 2.226 164 I HA -0.249 3.952 4.170 0.050 0.000 0.245 164 I C 2.424 178.671 176.117 0.217 0.000 1.100 164 I CA 1.012 62.405 61.300 0.155 0.000 1.374 164 I CB -0.093 37.993 38.000 0.142 0.000 1.057 164 I HN -0.072 nan 8.210 nan 0.000 0.413 165 A N -0.201 122.760 122.820 0.235 0.000 1.898 165 A HA -0.265 4.085 4.320 0.050 0.000 0.216 165 A C 2.260 180.011 177.584 0.278 0.000 1.181 165 A CA 1.248 53.432 52.037 0.245 0.000 0.620 165 A CB -0.979 18.159 19.000 0.230 0.000 0.819 165 A HN 0.481 nan 8.150 nan 0.000 0.442 166 Y N 1.456 121.837 120.300 0.135 0.000 2.207 166 Y HA -0.188 4.392 4.550 0.051 0.000 0.287 166 Y C 1.827 177.787 175.900 0.101 0.000 1.156 166 Y CA 2.095 60.259 58.100 0.105 0.000 1.182 166 Y CB -0.060 38.438 38.460 0.064 0.000 0.979 166 Y HN 0.336 nan 8.280 nan 0.000 0.521 167 N N -1.136 117.658 118.700 0.157 0.000 2.412 167 N HA -0.107 4.663 4.740 0.050 0.000 0.184 167 N C -0.376 175.151 175.510 0.029 0.000 1.101 167 N CA 0.131 53.212 53.050 0.052 0.000 0.881 167 N CB -0.321 38.225 38.487 0.099 0.000 0.969 167 N HN 0.295 nan 8.380 nan 0.000 0.459 168 Y N 2.212 122.515 120.300 0.005 0.000 2.397 168 Y HA 0.139 4.719 4.550 0.050 0.000 0.335 168 Y C 0.128 176.016 175.900 -0.020 0.000 1.213 168 Y CA 0.058 58.161 58.100 0.005 0.000 1.391 168 Y CB 0.488 38.971 38.460 0.039 0.000 1.293 168 Y HN -0.191 nan 8.280 nan 0.000 0.557 169 R N 3.474 123.397 120.500 -0.963 0.000 2.673 169 R HA 0.148 4.518 4.340 0.050 0.000 0.281 169 R C -1.357 174.497 176.300 -0.743 0.000 0.991 169 R CA -1.301 54.453 56.100 -0.575 0.000 0.896 169 R CB 0.891 30.993 30.300 -0.331 0.000 1.201 169 R HN 0.911 nan 8.270 nan 0.000 0.457 170 H N 0.134 119.000 119.070 -0.339 0.000 3.064 170 H HA 0.136 4.723 4.556 0.050 0.000 0.329 170 H C 1.338 176.566 175.328 -0.166 0.000 1.020 170 H CA 2.537 58.489 56.048 -0.161 0.000 1.402 170 H CB 0.376 30.077 29.762 -0.102 0.000 1.379 170 H HN 0.882 nan 8.280 nan 0.000 0.594 171 G N 3.083 111.290 108.800 -0.989 0.000 2.258 171 G HA2 -0.268 3.722 3.960 0.050 0.000 0.233 171 G HA3 -0.268 3.722 3.960 0.050 0.000 0.233 171 G C 0.178 174.909 174.900 -0.282 0.000 1.006 171 G CA 0.273 45.014 45.100 -0.599 0.000 0.620 171 G HN 0.757 nan 8.290 nan 0.000 0.511 172 Q N 1.964 121.585 119.800 -0.300 0.000 2.306 172 Q HA 0.451 4.821 4.340 0.050 0.000 0.241 172 Q C -2.090 173.950 176.000 0.066 0.000 0.948 172 Q CA -1.438 54.269 55.803 -0.160 0.000 0.886 172 Q CB 1.118 29.677 28.738 -0.298 0.000 1.227 172 Q HN 0.346 nan 8.270 nan 0.000 0.457 173 P HA 0.072 nan 4.420 nan 0.000 0.272 173 P C -0.624 176.807 177.300 0.218 0.000 1.223 173 P CA 0.149 63.316 63.100 0.112 0.000 0.784 173 P CB 0.687 32.424 31.700 0.062 0.000 0.923 174 I N 3.543 124.210 120.570 0.162 0.000 2.441 174 I HA 0.137 4.337 4.170 0.050 0.000 0.287 174 I C -1.848 174.327 176.117 0.097 0.000 1.049 174 I CA -2.190 59.177 61.300 0.111 0.000 1.381 174 I CB 0.147 38.111 38.000 -0.060 0.000 1.409 174 I HN 0.156 nan 8.210 nan 0.000 0.523 175 P HA 0.061 nan 4.420 nan 0.000 0.264 175 P C -0.769 176.560 177.300 0.048 0.000 1.183 175 P CA 0.130 63.273 63.100 0.072 0.000 0.763 175 P CB 0.406 32.151 31.700 0.076 0.000 0.807 176 R N 1.513 122.029 120.500 0.026 0.000 2.459 176 R HA 0.542 4.912 4.340 0.050 0.000 0.281 176 R C -0.603 175.679 176.300 -0.030 0.000 1.050 176 R CA -0.707 55.402 56.100 0.015 0.000 1.055 176 R CB 0.793 31.101 30.300 0.014 0.000 1.045 176 R HN 0.229 nan 8.270 nan 0.000 0.495 177 V N 1.505 121.376 119.914 -0.071 0.000 2.735 177 V HA 0.170 4.320 4.120 0.050 0.000 0.310 177 V C -0.460 175.480 176.094 -0.257 0.000 1.061 177 V CA -0.796 61.376 62.300 -0.214 0.000 0.913 177 V CB 1.906 33.533 31.823 -0.327 0.000 1.005 177 V HN 0.738 nan 8.190 nan 0.000 0.428 178 E N 3.191 123.262 120.200 -0.215 0.000 2.089 178 E HA 0.316 4.696 4.350 0.050 0.000 0.284 178 E C -1.417 175.089 176.600 -0.157 0.000 1.023 178 E CA -0.412 55.919 56.400 -0.115 0.000 0.819 178 E CB 0.546 30.209 29.700 -0.062 0.000 1.076 178 E HN 0.588 nan 8.360 nan 0.000 0.396 179 Y N 3.417 123.734 120.300 0.030 0.000 2.336 179 Y HA 0.119 4.697 4.550 0.046 0.000 0.331 179 Y C 0.995 176.923 175.900 0.046 0.000 1.211 179 Y CA -0.175 57.963 58.100 0.063 0.000 1.346 179 Y CB 0.797 39.278 38.460 0.036 0.000 1.271 179 Y HN 0.425 nan 8.280 nan 0.000 0.538 180 M N 1.998 121.728 119.600 0.215 0.000 2.202 180 M HA 0.049 4.559 4.480 0.050 0.000 0.316 180 M C 1.262 177.644 176.300 0.137 0.000 1.138 180 M CA -0.294 55.089 55.300 0.138 0.000 1.151 180 M CB 0.596 33.271 32.600 0.124 0.000 1.422 180 M HN 0.684 nan 8.290 nan 0.000 0.471 181 E N 1.148 121.405 120.200 0.095 0.000 2.118 181 E HA -0.188 4.192 4.350 0.050 0.000 0.195 181 E C 1.640 178.292 176.600 0.087 0.000 0.992 181 E CA 1.680 58.129 56.400 0.082 0.000 0.804 181 E CB -0.153 29.583 29.700 0.060 0.000 0.741 181 E HN 0.606 nan 8.360 nan 0.000 0.458 182 E N 0.933 121.186 120.200 0.087 0.000 2.110 182 E HA -0.150 4.231 4.350 0.050 0.000 0.193 182 E C 1.958 178.619 176.600 0.102 0.000 0.988 182 E CA 1.003 57.450 56.400 0.078 0.000 0.804 182 E CB -0.118 29.623 29.700 0.068 0.000 0.745 182 E HN 0.376 nan 8.360 nan 0.000 0.458 183 E N 0.402 120.692 120.200 0.150 0.000 2.072 183 E HA -0.109 4.271 4.350 0.050 0.000 0.190 183 E C 1.834 178.519 176.600 0.142 0.000 0.982 183 E CA 0.842 57.353 56.400 0.185 0.000 0.803 183 E CB -0.014 29.868 29.700 0.302 0.000 0.755 183 E HN 0.145 nan 8.360 nan 0.000 0.453 184 K N 1.000 121.472 120.400 0.120 0.000 2.148 184 K HA -0.149 4.202 4.320 0.050 0.000 0.204 184 K C 2.113 178.805 176.600 0.152 0.000 1.050 184 K CA 0.919 57.268 56.287 0.104 0.000 0.942 184 K CB -0.017 32.529 32.500 0.076 0.000 0.724 184 K HN -0.059 nan 8.250 nan 0.000 0.446 185 K N 0.719 121.185 120.400 0.111 0.000 2.026 185 K HA -0.133 4.217 4.320 0.050 0.000 0.208 185 K C 1.896 178.547 176.600 0.086 0.000 1.048 185 K CA 1.788 58.126 56.287 0.086 0.000 0.929 185 K CB -0.032 32.504 32.500 0.059 0.000 0.713 185 K HN 0.004 nan 8.250 nan 0.000 0.439 186 T N 0.891 115.505 114.554 0.100 0.000 2.684 186 T HA -0.208 4.172 4.350 0.050 0.000 0.267 186 T C 1.228 175.997 174.700 0.116 0.000 1.036 186 T CA 1.401 63.556 62.100 0.092 0.000 1.148 186 T CB -0.453 68.481 68.868 0.109 0.000 0.863 186 T HN 0.504 nan 8.240 nan 0.000 0.436 187 W N 2.118 123.405 121.300 -0.021 0.000 2.335 187 W HA -0.161 4.527 4.660 0.047 0.000 0.311 187 W C 2.267 178.791 176.519 0.007 0.000 1.213 187 W CA 1.407 58.731 57.345 -0.035 0.000 1.274 187 W CB -0.961 28.420 29.460 -0.132 0.000 1.148 187 W HN 0.352 nan 8.180 nan 0.000 0.498 188 G N 0.441 109.253 108.800 0.021 0.000 2.440 188 G HA2 -0.287 3.703 3.960 0.050 0.000 0.218 188 G HA3 -0.287 3.703 3.960 0.050 0.000 0.218 188 G C 1.479 176.322 174.900 -0.095 0.000 1.154 188 G CA 1.824 46.879 45.100 -0.075 0.000 0.767 188 G HN 0.314 nan 8.290 nan 0.000 0.552 189 T N 0.786 115.301 114.554 -0.066 0.000 2.652 189 T HA -0.130 4.251 4.350 0.050 0.000 0.267 189 T C 2.564 177.183 174.700 -0.135 0.000 1.039 189 T CA 1.382 63.433 62.100 -0.083 0.000 1.153 189 T CB -0.350 68.486 68.868 -0.053 0.000 0.863 189 T HN 0.057 nan 8.240 nan 0.000 0.428 190 V N 0.945 120.769 119.914 -0.151 0.000 2.295 190 V HA -0.137 4.013 4.120 0.050 0.000 0.246 190 V C 1.990 177.936 176.094 -0.248 0.000 1.049 190 V CA 1.725 63.917 62.300 -0.181 0.000 1.024 190 V CB -0.735 30.997 31.823 -0.151 0.000 0.648 190 V HN 0.413 nan 8.190 nan 0.000 0.447 191 F N 0.986 120.609 119.950 -0.545 0.000 2.069 191 F HA -0.196 4.362 4.527 0.051 0.000 0.298 191 F C 2.430 178.060 175.800 -0.284 0.000 1.113 191 F CA 2.004 59.692 58.000 -0.520 0.000 1.214 191 F CB -0.214 38.306 39.000 -0.800 0.000 0.978 191 F HN -0.008 nan 8.300 nan 0.000 0.474 192 K N -0.789 119.564 120.400 -0.079 0.000 2.097 192 K HA -0.109 4.242 4.320 0.050 0.000 0.205 192 K C 1.923 178.394 176.600 -0.216 0.000 1.050 192 K CA 1.814 58.034 56.287 -0.112 0.000 0.938 192 K CB -0.385 32.091 32.500 -0.040 0.000 0.718 192 K HN 0.268 nan 8.250 nan 0.000 0.442 193 T N 1.606 116.013 114.554 -0.245 0.000 2.812 193 T HA -0.029 4.351 4.350 0.050 0.000 0.264 193 T C 1.831 176.377 174.700 -0.256 0.000 1.042 193 T CA 0.830 62.746 62.100 -0.308 0.000 1.140 193 T CB -0.058 68.554 68.868 -0.426 0.000 0.870 193 T HN 0.081 nan 8.240 nan 0.000 0.445 194 L N 0.589 121.630 121.223 -0.303 0.000 2.156 194 L HA 0.045 4.415 4.340 0.050 0.000 0.208 194 L C 2.673 179.017 176.870 -0.877 0.000 1.095 194 L CA 0.996 55.577 54.840 -0.431 0.000 0.770 194 L CB -0.357 41.462 42.059 -0.400 0.000 0.914 194 L HN 0.171 nan 8.230 nan 0.000 0.439 195 K N 0.249 120.200 120.400 -0.747 0.000 2.152 195 K HA -0.195 4.155 4.320 0.050 0.000 0.206 195 K C 2.259 178.528 176.600 -0.551 0.000 1.048 195 K CA 1.615 57.454 56.287 -0.747 0.000 0.933 195 K CB 0.003 32.167 32.500 -0.559 0.000 0.721 195 K HN 0.377 nan 8.250 nan 0.000 0.447 196 S N 0.439 115.907 115.700 -0.386 0.000 2.442 196 S HA -0.114 4.386 4.470 0.050 0.000 0.236 196 S C 1.802 176.236 174.600 -0.277 0.000 1.007 196 S CA 0.863 58.920 58.200 -0.239 0.000 0.965 196 S CB -0.300 62.820 63.200 -0.132 0.000 0.773 196 S HN 0.303 nan 8.310 nan 0.000 0.504 197 L N -1.046 119.896 121.223 -0.468 0.000 2.354 197 L HA 0.153 4.523 4.340 0.050 0.000 0.212 197 L C 2.199 178.895 176.870 -0.291 0.000 1.091 197 L CA 0.451 55.010 54.840 -0.467 0.000 0.828 197 L CB -0.534 41.102 42.059 -0.706 0.000 0.973 197 L HN 0.201 nan 8.230 nan 0.000 0.461 198 Y N 0.784 120.907 120.300 -0.295 0.000 2.165 198 Y HA -0.298 4.281 4.550 0.049 0.000 0.286 198 Y C 2.658 178.454 175.900 -0.173 0.000 1.155 198 Y CA 1.057 58.962 58.100 -0.326 0.000 1.164 198 Y CB -0.766 37.420 38.460 -0.457 0.000 0.978 198 Y HN 0.109 nan 8.280 nan 0.000 0.513 199 K N 0.005 120.427 120.400 0.036 0.000 2.103 199 K HA -0.186 4.164 4.320 0.050 0.000 0.207 199 K C 1.742 178.360 176.600 0.030 0.000 1.048 199 K CA 2.044 58.351 56.287 0.033 0.000 0.930 199 K CB -0.159 32.352 32.500 0.018 0.000 0.716 199 K HN 0.530 nan 8.250 nan 0.000 0.444 200 T N -3.434 111.149 114.554 0.047 0.000 3.037 200 T HA 0.052 4.432 4.350 0.050 0.000 0.252 200 T C 1.155 175.810 174.700 -0.076 0.000 1.073 200 T CA 0.376 62.482 62.100 0.009 0.000 1.091 200 T CB -0.070 68.823 68.868 0.042 0.000 0.935 200 T HN 0.269 nan 8.240 nan 0.000 0.488 201 H N 1.197 120.195 119.070 -0.120 0.000 2.885 201 H HA 0.707 5.294 4.556 0.051 0.000 0.260 201 H C 0.985 176.220 175.328 -0.154 0.000 0.985 201 H CA -0.136 55.822 56.048 -0.150 0.000 1.210 201 H CB 0.259 29.901 29.762 -0.201 0.000 1.466 201 H HN 0.538 nan 8.280 nan 0.000 0.493 202 A N 0.405 123.202 122.820 -0.040 0.000 2.304 202 A HA 0.398 4.748 4.320 0.050 0.000 0.301 202 A C 0.191 177.747 177.584 -0.047 0.000 1.132 202 A CA -0.535 51.411 52.037 -0.151 0.000 0.819 202 A CB 0.251 19.012 19.000 -0.397 0.000 1.094 202 A HN 0.405 nan 8.150 nan 0.000 0.492 203 c N 0.816 119.413 118.600 -0.005 0.000 2.703 203 c HA 0.061 4.661 4.570 0.050 0.000 0.411 203 c C 1.792 175.949 174.090 0.113 0.000 1.290 203 c CA 0.407 56.778 56.329 0.070 0.000 2.054 203 c CB -0.831 41.750 42.510 0.119 0.000 2.732 203 c HN 0.967 nan 8.230 nan 0.000 0.650 204 Y N 1.466 121.779 120.300 0.022 0.000 2.139 204 Y HA -0.258 4.323 4.550 0.051 0.000 0.282 204 Y C 2.121 178.082 175.900 0.102 0.000 1.179 204 Y CA 2.484 60.610 58.100 0.044 0.000 1.161 204 Y CB -0.305 38.150 38.460 -0.009 0.000 0.970 204 Y HN 0.791 nan 8.280 nan 0.000 0.511 205 E N -1.007 119.162 120.200 -0.051 0.000 2.118 205 E HA -0.237 4.143 4.350 0.050 0.000 0.195 205 E C 1.919 178.468 176.600 -0.084 0.000 0.992 205 E CA 1.601 57.951 56.400 -0.083 0.000 0.804 205 E CB -0.689 29.099 29.700 0.146 0.000 0.741 205 E HN 0.709 nan 8.360 nan 0.000 0.458 206 Y N 1.462 121.670 120.300 -0.154 0.000 2.133 206 Y HA -0.185 4.394 4.550 0.049 0.000 0.287 206 Y C 1.733 177.536 175.900 -0.161 0.000 1.134 206 Y CA 1.599 59.585 58.100 -0.190 0.000 1.133 206 Y CB -0.090 38.218 38.460 -0.254 0.000 0.987 206 Y HN 0.027 nan 8.280 nan 0.000 0.502 207 N N -0.816 117.938 118.700 0.090 0.000 2.309 207 N HA -0.197 4.573 4.740 0.050 0.000 0.182 207 N C 1.674 177.150 175.510 -0.057 0.000 1.018 207 N CA 1.487 54.566 53.050 0.048 0.000 0.876 207 N CB -0.604 37.919 38.487 0.061 0.000 0.972 207 N HN 0.562 nan 8.380 nan 0.000 0.434 208 H N 0.491 119.373 119.070 -0.312 0.000 2.357 208 H HA 0.028 4.614 4.556 0.050 0.000 0.301 208 H C 1.853 177.092 175.328 -0.149 0.000 1.082 208 H CA 1.261 57.123 56.048 -0.311 0.000 1.342 208 H CB -0.119 29.291 29.762 -0.586 0.000 1.389 208 H HN 0.078 nan 8.280 nan 0.000 0.511 209 I N -0.699 119.714 120.570 -0.262 0.000 2.852 209 I HA -0.014 4.186 4.170 0.050 0.000 0.264 209 I C 1.672 177.631 176.117 -0.263 0.000 1.179 209 I CA 0.348 61.488 61.300 -0.267 0.000 1.480 209 I CB -0.526 37.379 38.000 -0.160 0.000 1.111 209 I HN 0.245 nan 8.210 nan 0.000 0.441 210 F N 2.636 122.349 119.950 -0.395 0.000 2.087 210 F HA -0.194 4.363 4.527 0.049 0.000 0.299 210 F C -0.616 175.042 175.800 -0.237 0.000 1.100 210 F CA 2.169 59.942 58.000 -0.378 0.000 1.226 210 F CB -1.622 37.214 39.000 -0.272 0.000 0.983 210 F HN 0.136 nan 8.300 nan 0.000 0.479 211 P HA -0.183 nan 4.420 nan 0.000 0.216 211 P C 1.994 179.220 177.300 -0.123 0.000 1.150 211 P CA 1.608 64.684 63.100 -0.040 0.000 0.837 211 P CB -0.113 31.593 31.700 0.009 0.000 0.786 212 L N -1.715 119.432 121.223 -0.126 0.000 2.093 212 L HA -0.128 4.242 4.340 0.050 0.000 0.208 212 L C 2.400 179.132 176.870 -0.231 0.000 1.085 212 L CA 1.106 55.951 54.840 0.007 0.000 0.755 212 L CB -0.829 41.306 42.059 0.127 0.000 0.904 212 L HN -0.016 nan 8.230 nan 0.000 0.435 213 L N -0.467 120.376 121.223 -0.633 0.000 2.046 213 L HA -0.205 4.165 4.340 0.050 0.000 0.208 213 L C 2.533 179.024 176.870 -0.632 0.000 1.077 213 L CA 1.303 55.513 54.840 -1.049 0.000 0.747 213 L CB -0.479 40.538 42.059 -1.736 0.000 0.896 213 L HN 0.280 nan 8.230 nan 0.000 0.432 214 E N 0.271 120.189 120.200 -0.470 0.000 2.085 214 E HA -0.245 4.135 4.350 0.050 0.000 0.194 214 E C 2.184 178.708 176.600 -0.127 0.000 0.994 214 E CA 1.364 57.679 56.400 -0.142 0.000 0.801 214 E CB 0.013 29.694 29.700 -0.031 0.000 0.743 214 E HN 0.484 nan 8.360 nan 0.000 0.453 215 K N -0.267 120.011 120.400 -0.204 0.000 2.076 215 K HA -0.081 4.269 4.320 0.050 0.000 0.204 215 K C 1.659 177.980 176.600 -0.465 0.000 1.051 215 K CA 1.122 57.199 56.287 -0.351 0.000 0.949 215 K CB 0.016 32.210 32.500 -0.509 0.000 0.726 215 K HN 0.187 nan 8.250 nan 0.000 0.443 216 Y N -1.077 119.151 120.300 -0.120 0.000 2.458 216 Y HA 0.089 4.669 4.550 0.050 0.000 0.254 216 Y C 1.652 177.495 175.900 -0.095 0.000 1.120 216 Y CA -0.194 57.866 58.100 -0.067 0.000 1.282 216 Y CB 0.356 38.838 38.460 0.035 0.000 1.109 216 Y HN 0.011 nan 8.280 nan 0.000 0.526 217 C N -0.478 118.789 119.300 -0.055 0.000 3.183 217 C HA 0.527 5.018 4.460 0.050 0.000 0.285 217 C C 1.756 176.818 174.990 0.121 0.000 1.313 217 C CA 0.246 59.273 59.018 0.015 0.000 1.711 217 C CB -0.511 27.192 27.740 -0.062 0.000 2.135 217 C HN 0.783 nan 8.230 nan 0.000 0.651 218 G N 1.097 109.936 108.800 0.065 0.000 2.176 218 G HA2 -0.267 3.723 3.960 0.050 0.000 0.252 218 G HA3 -0.267 3.723 3.960 0.050 0.000 0.252 218 G C -0.185 174.791 174.900 0.126 0.000 1.024 218 G CA -0.375 44.755 45.100 0.050 0.000 0.755 218 G HN 0.412 nan 8.290 nan 0.000 0.507 219 F N 1.263 121.156 119.950 -0.095 0.000 2.490 219 F HA 0.571 5.131 4.527 0.055 0.000 0.357 219 F C 0.823 176.586 175.800 -0.062 0.000 1.166 219 F CA -0.100 57.889 58.000 -0.018 0.000 1.116 219 F CB 0.245 39.219 39.000 -0.043 0.000 1.171 219 F HN 0.423 nan 8.300 nan 0.000 0.576 220 H N 0.350 119.232 119.070 -0.313 0.000 3.042 220 H HA 0.262 4.847 4.556 0.049 0.000 0.346 220 H C 0.533 175.521 175.328 -0.567 0.000 1.294 220 H CA -0.723 55.072 56.048 -0.422 0.000 1.141 220 H CB 1.239 30.932 29.762 -0.114 0.000 1.872 220 H HN 0.463 nan 8.280 nan 0.000 0.541 221 E N 0.921 120.519 120.200 -1.003 0.000 2.204 221 E HA -0.122 4.259 4.350 0.050 0.000 0.195 221 E C 0.134 176.716 176.600 -0.031 0.000 0.990 221 E CA 1.293 57.413 56.400 -0.467 0.000 0.821 221 E CB 0.222 29.748 29.700 -0.290 0.000 0.750 221 E HN 0.483 nan 8.360 nan 0.000 0.477 222 D N 0.206 120.683 120.400 0.129 0.000 2.340 222 D HA 0.082 4.752 4.640 0.050 0.000 0.217 222 D C -0.374 175.986 176.300 0.101 0.000 1.081 222 D CA 0.218 54.325 54.000 0.177 0.000 0.842 222 D CB 0.056 40.989 40.800 0.221 0.000 0.934 222 D HN 0.048 nan 8.370 nan 0.000 0.511 223 N N 0.286 119.001 118.700 0.026 0.000 2.369 223 N HA 0.258 5.028 4.740 0.050 0.000 0.287 223 N C -1.531 173.620 175.510 -0.599 0.000 1.067 223 N CA -0.473 52.473 53.050 -0.173 0.000 0.888 223 N CB 1.795 40.222 38.487 -0.100 0.000 1.616 223 N HN -0.229 nan 8.380 nan 0.000 0.482 224 I N 3.694 123.796 120.570 -0.780 0.000 2.352 224 I HA 0.332 4.532 4.170 0.050 0.000 0.290 224 I C -1.864 173.781 176.117 -0.786 0.000 1.036 224 I CA -1.880 58.622 61.300 -1.330 0.000 1.336 224 I CB 1.218 38.395 38.000 -1.372 0.000 1.407 224 I HN 0.421 nan 8.210 nan 0.000 0.497 225 P HA 0.013 nan 4.420 nan 0.000 0.267 225 P C -0.909 176.253 177.300 -0.230 0.000 1.200 225 P CA -0.254 62.605 63.100 -0.401 0.000 0.772 225 P CB 0.411 31.852 31.700 -0.432 0.000 0.855 226 Q N 1.832 121.591 119.800 -0.068 0.000 2.261 226 Q HA 0.191 4.561 4.340 0.050 0.000 0.252 226 Q C 1.334 177.353 176.000 0.031 0.000 0.915 226 Q CA -0.325 55.492 55.803 0.023 0.000 0.915 226 Q CB 1.028 29.791 28.738 0.042 0.000 1.204 226 Q HN 0.469 nan 8.270 nan 0.000 0.421 227 L N 1.154 122.405 121.223 0.046 0.000 2.079 227 L HA -0.249 4.121 4.340 0.050 0.000 0.210 227 L C 2.062 178.968 176.870 0.060 0.000 1.081 227 L CA 1.208 56.078 54.840 0.050 0.000 0.752 227 L CB -0.216 41.861 42.059 0.030 0.000 0.896 227 L HN 0.646 nan 8.230 nan 0.000 0.433 228 E N 0.808 121.039 120.200 0.052 0.000 2.058 228 E HA -0.242 4.138 4.350 0.050 0.000 0.194 228 E C 1.718 178.367 176.600 0.081 0.000 0.997 228 E CA 1.755 58.191 56.400 0.060 0.000 0.801 228 E CB -0.086 29.647 29.700 0.056 0.000 0.746 228 E HN 0.384 nan 8.360 nan 0.000 0.450 229 D N -0.564 119.885 120.400 0.082 0.000 2.117 229 D HA -0.113 4.558 4.640 0.050 0.000 0.197 229 D C 2.035 178.424 176.300 0.148 0.000 0.987 229 D CA 1.251 55.314 54.000 0.104 0.000 0.829 229 D CB -0.172 40.679 40.800 0.085 0.000 0.961 229 D HN 0.154 nan 8.370 nan 0.000 0.460 230 V N 0.684 120.685 119.914 0.145 0.000 2.358 230 V HA -0.180 3.970 4.120 0.050 0.000 0.246 230 V C 2.612 178.840 176.094 0.224 0.000 1.047 230 V CA 1.607 64.025 62.300 0.196 0.000 1.035 230 V CB -0.452 31.492 31.823 0.202 0.000 0.658 230 V HN 0.173 nan 8.190 nan 0.000 0.452 231 S N -0.855 114.943 115.700 0.163 0.000 2.368 231 S HA -0.237 4.263 4.470 0.050 0.000 0.225 231 S C 2.090 176.775 174.600 0.140 0.000 1.030 231 S CA 1.443 59.730 58.200 0.146 0.000 0.999 231 S CB -0.209 63.048 63.200 0.095 0.000 0.844 231 S HN 0.573 nan 8.310 nan 0.000 0.459 232 Q N -0.042 119.836 119.800 0.130 0.000 2.084 232 Q HA -0.095 4.275 4.340 0.050 0.000 0.202 232 Q C 1.862 177.928 176.000 0.110 0.000 0.978 232 Q CA 1.364 57.227 55.803 0.101 0.000 0.844 232 Q CB -0.768 28.025 28.738 0.092 0.000 0.898 232 Q HN 0.724 nan 8.270 nan 0.000 0.426 233 F N 1.196 121.160 119.950 0.024 0.000 2.095 233 F HA -0.197 4.361 4.527 0.051 0.000 0.298 233 F C 2.051 177.855 175.800 0.006 0.000 1.104 233 F CA 1.146 59.142 58.000 -0.007 0.000 1.232 233 F CB -0.223 38.772 39.000 -0.009 0.000 0.987 233 F HN -0.025 nan 8.300 nan 0.000 0.475 234 L N -0.080 121.269 121.223 0.210 0.000 2.083 234 L HA -0.266 4.105 4.340 0.050 0.000 0.209 234 L C 2.520 179.415 176.870 0.041 0.000 1.083 234 L CA 1.523 56.442 54.840 0.132 0.000 0.752 234 L CB -0.874 41.324 42.059 0.233 0.000 0.899 234 L HN 0.265 nan 8.230 nan 0.000 0.433 235 Q N -0.688 119.138 119.800 0.042 0.000 2.096 235 Q HA -0.196 4.174 4.340 0.050 0.000 0.204 235 Q C 2.106 178.075 176.000 -0.051 0.000 0.982 235 Q CA 2.082 57.894 55.803 0.015 0.000 0.850 235 Q CB -0.224 28.527 28.738 0.022 0.000 0.901 235 Q HN 0.487 nan 8.270 nan 0.000 0.422 236 T N -0.306 114.170 114.554 -0.131 0.000 2.951 236 T HA -0.099 4.281 4.350 0.050 0.000 0.268 236 T C 1.882 176.453 174.700 -0.214 0.000 1.073 236 T CA 0.867 62.856 62.100 -0.184 0.000 1.134 236 T CB -0.123 68.582 68.868 -0.270 0.000 0.884 236 T HN 0.372 nan 8.240 nan 0.000 0.479 237 C N 1.450 120.594 119.300 -0.260 0.000 2.544 237 C HA 0.095 4.585 4.460 0.050 0.000 0.280 237 C C 2.626 177.590 174.990 -0.043 0.000 1.295 237 C CA 1.083 59.986 59.018 -0.193 0.000 1.702 237 C CB -0.736 26.869 27.740 -0.225 0.000 2.090 237 C HN 0.728 nan 8.230 nan 0.000 0.493 238 T N -4.054 110.519 114.554 0.031 0.000 3.192 238 T HA 0.414 4.794 4.350 0.050 0.000 0.295 238 T C 1.168 175.930 174.700 0.104 0.000 0.947 238 T CA 1.016 63.183 62.100 0.110 0.000 0.916 238 T CB 0.167 69.181 68.868 0.243 0.000 1.169 238 T HN 0.910 nan 8.240 nan 0.000 0.540 239 G N 1.138 109.972 108.800 0.057 0.000 2.162 239 G HA2 -0.249 3.741 3.960 0.050 0.000 0.260 239 G HA3 -0.249 3.741 3.960 0.050 0.000 0.260 239 G C -0.116 174.784 174.900 -0.001 0.000 0.976 239 G CA -0.110 45.001 45.100 0.018 0.000 0.655 239 G HN 0.571 nan 8.290 nan 0.000 0.533 240 F N 1.451 121.396 119.950 -0.008 0.000 2.410 240 F HA 0.628 5.185 4.527 0.049 0.000 0.334 240 F C 1.270 177.054 175.800 -0.027 0.000 1.134 240 F CA 0.427 58.398 58.000 -0.048 0.000 1.227 240 F CB 0.743 39.684 39.000 -0.097 0.000 1.194 240 F HN 0.442 nan 8.300 nan 0.000 0.571 241 R N 3.253 123.821 120.500 0.114 0.000 2.836 241 R HA 0.803 5.174 4.340 0.050 0.000 0.269 241 R C -2.180 174.188 176.300 0.114 0.000 1.010 241 R CA -0.992 55.173 56.100 0.109 0.000 0.930 241 R CB 1.417 31.754 30.300 0.061 0.000 1.218 241 R HN 0.620 nan 8.270 nan 0.000 0.473 242 L N 1.049 122.322 121.223 0.083 0.000 2.322 242 L HA 0.687 5.057 4.340 0.050 0.000 0.269 242 L C -0.232 176.586 176.870 -0.087 0.000 1.012 242 L CA -1.278 53.592 54.840 0.050 0.000 0.815 242 L CB 1.861 43.980 42.059 0.100 0.000 1.295 242 L HN 0.764 nan 8.230 nan 0.000 0.438 243 R N 0.774 121.165 120.500 -0.181 0.000 2.651 243 R HA 0.574 4.945 4.340 0.050 0.000 0.278 243 R C -3.054 173.114 176.300 -0.220 0.000 1.010 243 R CA -1.874 54.040 56.100 -0.311 0.000 0.896 243 R CB 1.760 31.938 30.300 -0.204 0.000 1.211 243 R HN 0.215 nan 8.270 nan 0.000 0.456 244 P HA 0.029 nan 4.420 nan 0.000 0.271 244 P C -0.761 176.577 177.300 0.062 0.000 1.216 244 P CA -0.338 62.711 63.100 -0.084 0.000 0.776 244 P CB 1.580 33.225 31.700 -0.091 0.000 0.881 245 V N 2.603 122.587 119.914 0.116 0.000 2.588 245 V HA 0.490 4.640 4.120 0.050 0.000 0.304 245 V C 1.037 177.252 176.094 0.202 0.000 1.042 245 V CA -0.241 62.172 62.300 0.188 0.000 0.877 245 V CB 1.494 33.439 31.823 0.204 0.000 0.996 245 V HN 0.735 nan 8.190 nan 0.000 0.425 246 A N 5.242 128.189 122.820 0.212 0.000 1.823 246 A HA 0.329 4.679 4.320 0.050 0.000 0.214 246 A C 1.375 179.077 177.584 0.197 0.000 1.227 246 A CA 1.736 53.899 52.037 0.210 0.000 0.616 246 A CB -1.122 17.998 19.000 0.199 0.000 0.874 246 A HN 1.374 nan 8.150 nan 0.000 0.455 247 G N -2.181 106.704 108.800 0.141 0.000 3.356 247 G HA2 0.480 4.471 3.960 0.050 0.000 0.178 247 G HA3 0.480 4.471 3.960 0.050 0.000 0.178 247 G C -0.640 174.321 174.900 0.101 0.000 1.175 247 G CA -0.454 44.715 45.100 0.116 0.000 0.840 247 G HN 0.299 nan 8.290 nan 0.000 0.658 248 L N 1.704 122.966 121.223 0.065 0.000 2.265 248 L HA 0.488 4.858 4.340 0.050 0.000 0.288 248 L C -0.152 176.725 176.870 0.011 0.000 1.058 248 L CA -0.124 54.739 54.840 0.039 0.000 0.809 248 L CB 0.645 42.727 42.059 0.037 0.000 1.179 248 L HN 0.261 nan 8.230 nan 0.000 0.429 249 L N 2.602 123.816 121.223 -0.015 0.000 2.421 249 L HA 0.291 4.661 4.340 0.050 0.000 0.263 249 L C 1.002 177.838 176.870 -0.057 0.000 1.122 249 L CA -0.343 54.457 54.840 -0.066 0.000 0.804 249 L CB 1.571 43.550 42.059 -0.134 0.000 1.150 249 L HN 0.718 nan 8.230 nan 0.000 0.457 250 S N 0.078 115.731 115.700 -0.078 0.000 2.589 250 S HA 0.046 4.546 4.470 0.050 0.000 0.265 250 S C 1.042 175.630 174.600 -0.020 0.000 1.342 250 S CA -0.461 57.716 58.200 -0.038 0.000 1.005 250 S CB 1.183 64.366 63.200 -0.029 0.000 0.909 250 S HN 0.600 nan 8.310 nan 0.000 0.555 251 S N 0.756 116.467 115.700 0.017 0.000 2.382 251 S HA -0.116 4.384 4.470 0.050 0.000 0.228 251 S C 1.930 176.569 174.600 0.066 0.000 1.027 251 S CA 1.138 59.372 58.200 0.057 0.000 0.991 251 S CB -0.529 62.711 63.200 0.067 0.000 0.823 251 S HN 0.773 nan 8.310 nan 0.000 0.469 252 R N 1.268 121.792 120.500 0.040 0.000 2.083 252 R HA -0.156 4.214 4.340 0.050 0.000 0.237 252 R C 1.350 177.630 176.300 -0.033 0.000 1.137 252 R CA 1.970 58.097 56.100 0.045 0.000 0.951 252 R CB -0.303 30.046 30.300 0.081 0.000 0.851 252 R HN 0.283 nan 8.270 nan 0.000 0.434 253 D N -0.262 120.003 120.400 -0.226 0.000 2.123 253 D HA -0.154 4.517 4.640 0.050 0.000 0.200 253 D C 1.609 177.605 176.300 -0.507 0.000 0.976 253 D CA 0.951 54.498 54.000 -0.755 0.000 0.831 253 D CB -0.429 39.521 40.800 -1.416 0.000 0.974 253 D HN 0.186 nan 8.370 nan 0.000 0.469 254 F N 1.597 121.320 119.950 -0.378 0.000 2.095 254 F HA -0.155 4.402 4.527 0.049 0.000 0.298 254 F C 2.156 177.946 175.800 -0.016 0.000 1.104 254 F CA 1.289 59.166 58.000 -0.205 0.000 1.232 254 F CB -0.290 38.598 39.000 -0.187 0.000 0.987 254 F HN -0.127 nan 8.300 nan 0.000 0.475 255 L N -0.383 120.842 121.223 0.003 0.000 2.093 255 L HA -0.115 4.255 4.340 0.050 0.000 0.208 255 L C 2.804 179.684 176.870 0.018 0.000 1.085 255 L CA 1.193 56.036 54.840 0.005 0.000 0.755 255 L CB -1.638 40.477 42.059 0.093 0.000 0.904 255 L HN 0.340 nan 8.230 nan 0.000 0.435 256 G N 0.014 108.862 108.800 0.080 0.000 2.442 256 G HA2 -0.232 3.758 3.960 0.050 0.000 0.219 256 G HA3 -0.232 3.758 3.960 0.050 0.000 0.219 256 G C 1.592 176.679 174.900 0.311 0.000 1.141 256 G CA 0.795 46.022 45.100 0.211 0.000 0.763 256 G HN 0.491 nan 8.290 nan 0.000 0.554 257 G N 0.942 109.926 108.800 0.308 0.000 2.442 257 G HA2 -0.176 3.814 3.960 0.050 0.000 0.219 257 G HA3 -0.176 3.814 3.960 0.050 0.000 0.219 257 G C 1.764 176.743 174.900 0.131 0.000 1.141 257 G CA 0.745 46.026 45.100 0.302 0.000 0.763 257 G HN 0.447 nan 8.290 nan 0.000 0.554 258 L N 0.623 121.865 121.223 0.031 0.000 2.127 258 L HA -0.095 4.275 4.340 0.050 0.000 0.211 258 L C 3.338 180.131 176.870 -0.129 0.000 1.089 258 L CA 0.823 55.671 54.840 0.014 0.000 0.757 258 L CB -0.425 41.691 42.059 0.095 0.000 0.899 258 L HN 0.314 nan 8.230 nan 0.000 0.434 259 A N -0.186 122.546 122.820 -0.147 0.000 2.024 259 A HA -0.164 4.186 4.320 0.050 0.000 0.220 259 A C 1.624 178.651 177.584 -0.928 0.000 1.164 259 A CA 1.429 53.200 52.037 -0.443 0.000 0.643 259 A CB -0.581 18.145 19.000 -0.457 0.000 0.806 259 A HN 0.410 nan 8.150 nan 0.000 0.451 260 F N -1.102 118.490 119.950 -0.597 0.000 2.641 260 F HA 0.311 4.869 4.527 0.051 0.000 0.302 260 F C 0.833 176.220 175.800 -0.688 0.000 1.098 260 F CA -0.209 57.306 58.000 -0.807 0.000 1.318 260 F CB -0.002 38.739 39.000 -0.432 0.000 1.035 260 F HN 0.089 nan 8.300 nan 0.000 0.551 261 R N 0.180 120.278 120.500 -0.670 0.000 3.416 261 R HA -0.138 4.232 4.340 0.050 0.000 0.263 261 R C -1.144 174.543 176.300 -1.021 0.000 1.053 261 R CA 0.124 55.420 56.100 -1.340 0.000 0.705 261 R CB -2.219 27.296 30.300 -1.309 0.000 1.124 261 R HN 0.072 nan 8.270 nan 0.000 0.444 262 V N 1.549 121.209 119.914 -0.422 0.000 2.448 262 V HA 0.419 4.569 4.120 0.050 0.000 0.295 262 V C -0.294 175.780 176.094 -0.032 0.000 1.025 262 V CA -0.658 61.534 62.300 -0.180 0.000 0.859 262 V CB 1.555 33.273 31.823 -0.175 0.000 0.988 262 V HN 0.198 nan 8.190 nan 0.000 0.431 263 F N 4.869 124.745 119.950 -0.123 0.000 2.388 263 F HA 0.509 5.066 4.527 0.050 0.000 0.358 263 F C 0.449 176.176 175.800 -0.122 0.000 1.122 263 F CA -0.536 57.377 58.000 -0.145 0.000 1.056 263 F CB 0.598 39.435 39.000 -0.270 0.000 1.155 263 F HN 0.529 nan 8.300 nan 0.000 0.461 264 H N 5.583 124.301 119.070 -0.586 0.000 2.819 264 H HA 0.216 4.801 4.556 0.049 0.000 0.303 264 H C -0.428 174.566 175.328 -0.556 0.000 1.058 264 H CA 0.045 55.892 56.048 -0.334 0.000 1.471 264 H CB 1.196 30.907 29.762 -0.086 0.000 1.480 264 H HN 0.654 nan 8.280 nan 0.000 0.517 265 C N 4.452 123.643 119.300 -0.182 0.000 2.498 265 C HA 0.334 4.824 4.460 0.050 0.000 0.316 265 C C 0.667 175.650 174.990 -0.012 0.000 1.209 265 C CA -0.510 58.469 59.018 -0.065 0.000 1.518 265 C CB 0.505 28.306 27.740 0.102 0.000 2.147 265 C HN 0.967 nan 8.230 nan 0.000 0.483 266 T N 2.245 116.779 114.554 -0.033 0.000 2.904 266 T HA 0.266 4.646 4.350 0.050 0.000 0.290 266 T C 0.340 174.872 174.700 -0.280 0.000 1.018 266 T CA -0.108 61.862 62.100 -0.218 0.000 1.075 266 T CB 1.422 69.962 68.868 -0.547 0.000 0.986 266 T HN 0.887 nan 8.240 nan 0.000 0.523 267 Q N 0.419 120.002 119.800 -0.362 0.000 2.245 267 Q HA 0.157 4.527 4.340 0.050 0.000 0.236 267 Q C -0.441 175.141 176.000 -0.696 0.000 0.842 267 Q CA -0.514 55.099 55.803 -0.317 0.000 0.945 267 Q CB 0.329 29.027 28.738 -0.068 0.000 1.122 267 Q HN 0.863 nan 8.270 nan 0.000 0.506 268 Y N -0.768 119.097 120.300 -0.725 0.000 2.295 268 Y HA 0.522 5.100 4.550 0.047 0.000 0.331 268 Y C -0.354 175.426 175.900 -0.201 0.000 1.311 268 Y CA -1.464 56.115 58.100 -0.868 0.000 1.430 268 Y CB 0.397 38.553 38.460 -0.506 0.000 1.339 268 Y HN -0.022 nan 8.280 nan 0.000 0.552 269 I N 2.132 122.848 120.570 0.243 0.000 2.693 269 I HA 0.419 4.619 4.170 0.050 0.000 0.303 269 I C -0.048 176.388 176.117 0.532 0.000 1.025 269 I CA -1.506 59.976 61.300 0.304 0.000 1.086 269 I CB 1.422 39.561 38.000 0.232 0.000 1.268 269 I HN 0.938 nan 8.210 nan 0.000 0.440 270 R N 4.891 125.641 120.500 0.417 0.000 2.827 270 R HA 0.099 4.469 4.340 0.050 0.000 0.269 270 R C -0.102 176.395 176.300 0.329 0.000 1.048 270 R CA -0.379 55.959 56.100 0.397 0.000 1.173 270 R CB 0.090 30.518 30.300 0.214 0.000 1.070 270 R HN 0.640 nan 8.270 nan 0.000 0.498 271 H N 0.065 119.136 119.070 0.003 0.000 2.848 271 H HA 0.000 4.581 4.556 0.041 0.000 0.341 271 H C 0.992 176.305 175.328 -0.026 0.000 1.060 271 H CA 0.919 56.813 56.048 -0.258 0.000 1.444 271 H CB 1.259 30.717 29.762 -0.506 0.000 1.446 271 H HN 0.875 nan 8.280 nan 0.000 0.583 272 G N 2.414 110.932 108.800 -0.471 0.000 2.625 272 G HA2 -0.225 3.765 3.960 0.050 0.000 0.214 272 G HA3 -0.225 3.765 3.960 0.050 0.000 0.214 272 G C 1.526 176.381 174.900 -0.075 0.000 1.132 272 G CA 0.611 45.594 45.100 -0.194 0.000 0.782 272 G HN 0.630 nan 8.290 nan 0.000 0.538 273 S N -0.440 115.289 115.700 0.049 0.000 2.461 273 S HA 0.127 4.627 4.470 0.050 0.000 0.228 273 S C 1.042 175.712 174.600 0.117 0.000 1.005 273 S CA 0.400 58.692 58.200 0.154 0.000 0.942 273 S CB 0.172 63.546 63.200 0.290 0.000 0.776 273 S HN 0.273 nan 8.310 nan 0.000 0.514 274 K N 1.719 122.199 120.400 0.134 0.000 2.827 274 K HA 0.275 4.625 4.320 0.050 0.000 0.186 274 K C -2.497 174.176 176.600 0.122 0.000 1.093 274 K CA -1.668 54.694 56.287 0.124 0.000 0.993 274 K CB 1.843 34.449 32.500 0.176 0.000 1.199 274 K HN 0.094 nan 8.250 nan 0.000 0.598 275 P HA -0.157 nan 4.420 nan 0.000 0.219 275 P C 0.741 178.074 177.300 0.055 0.000 1.146 275 P CA 1.164 64.296 63.100 0.054 0.000 0.808 275 P CB 0.203 31.913 31.700 0.017 0.000 0.779 276 M N -2.350 117.292 119.600 0.069 0.000 2.453 276 M HA 0.173 4.683 4.480 0.050 0.000 0.239 276 M C 0.113 176.516 176.300 0.171 0.000 1.151 276 M CA -0.328 55.017 55.300 0.076 0.000 0.989 276 M CB -0.762 31.855 32.600 0.028 0.000 1.548 276 M HN -0.075 nan 8.290 nan 0.000 0.479 277 Y N -0.326 119.998 120.300 0.039 0.000 2.457 277 Y HA 0.559 5.138 4.550 0.048 0.000 0.343 277 Y C -0.981 174.948 175.900 0.048 0.000 0.994 277 Y CA -0.917 57.210 58.100 0.045 0.000 1.031 277 Y CB 1.743 40.215 38.460 0.020 0.000 1.246 277 Y HN -0.043 nan 8.280 nan 0.000 0.449 278 T N 7.575 121.677 114.554 -0.754 0.000 3.032 278 T HA 0.401 4.781 4.350 0.050 0.000 0.312 278 T C -2.709 171.537 174.700 -0.757 0.000 1.078 278 T CA -1.595 60.131 62.100 -0.625 0.000 1.028 278 T CB 1.698 70.473 68.868 -0.156 0.000 1.091 278 T HN 0.572 nan 8.240 nan 0.000 0.457 279 P HA 0.257 nan 4.420 nan 0.000 0.261 279 P C -0.309 176.973 177.300 -0.030 0.000 1.352 279 P CA 0.046 63.000 63.100 -0.243 0.000 0.891 279 P CB -0.015 31.636 31.700 -0.082 0.000 1.383 280 E N -0.649 119.546 120.200 -0.008 0.000 2.429 280 E HA 0.464 4.844 4.350 0.050 0.000 0.280 280 E C -3.243 173.409 176.600 0.087 0.000 1.068 280 E CA -2.420 54.041 56.400 0.100 0.000 0.837 280 E CB 0.586 30.415 29.700 0.214 0.000 1.357 280 E HN -0.225 nan 8.360 nan 0.000 0.455 281 P HA 0.132 nan 4.420 nan 0.000 0.272 281 P C -1.079 176.326 177.300 0.174 0.000 1.223 281 P CA 0.291 63.444 63.100 0.089 0.000 0.784 281 P CB 0.702 32.523 31.700 0.201 0.000 0.923 282 D N 0.524 121.007 120.400 0.138 0.000 2.752 282 D HA 0.107 4.777 4.640 0.050 0.000 0.313 282 D C 0.823 177.120 176.300 -0.004 0.000 1.225 282 D CA -0.765 53.205 54.000 -0.050 0.000 0.976 282 D CB 0.562 41.464 40.800 0.168 0.000 1.443 282 D HN 0.234 nan 8.370 nan 0.000 0.515 283 I N 0.268 120.785 120.570 -0.089 0.000 2.493 283 I HA -0.186 4.014 4.170 0.050 0.000 0.254 283 I C 1.790 178.018 176.117 0.186 0.000 1.160 283 I CA 0.965 62.263 61.300 -0.003 0.000 1.445 283 I CB 0.059 37.987 38.000 -0.120 0.000 1.086 283 I HN 0.398 nan 8.210 nan 0.000 0.433 284 C N 0.082 119.539 119.300 0.260 0.000 2.429 284 C HA -0.200 4.290 4.460 0.050 0.000 0.277 284 C C 2.690 177.843 174.990 0.271 0.000 1.262 284 C CA 1.393 60.609 59.018 0.330 0.000 1.733 284 C CB -1.581 26.286 27.740 0.212 0.000 2.010 284 C HN 0.667 nan 8.230 nan 0.000 0.483 285 H N 1.431 120.596 119.070 0.158 0.000 2.353 285 H HA -0.094 4.491 4.556 0.049 0.000 0.300 285 H C 2.152 177.616 175.328 0.227 0.000 1.090 285 H CA 1.932 58.064 56.048 0.141 0.000 1.327 285 H CB -0.111 29.729 29.762 0.130 0.000 1.383 285 H HN 0.397 nan 8.280 nan 0.000 0.508 286 E N 0.677 121.019 120.200 0.236 0.000 2.051 286 E HA -0.133 4.247 4.350 0.050 0.000 0.192 286 E C 2.570 179.317 176.600 0.245 0.000 0.991 286 E CA 1.165 57.753 56.400 0.313 0.000 0.799 286 E CB -0.335 29.590 29.700 0.375 0.000 0.748 286 E HN 0.542 nan 8.360 nan 0.000 0.449 287 L N 0.156 121.530 121.223 0.251 0.000 2.095 287 L HA -0.048 4.323 4.340 0.050 0.000 0.204 287 L C 2.533 179.656 176.870 0.421 0.000 1.080 287 L CA 0.702 55.731 54.840 0.315 0.000 0.759 287 L CB -0.299 41.849 42.059 0.148 0.000 0.914 287 L HN 0.055 nan 8.230 nan 0.000 0.439 288 L N -1.066 120.364 121.223 0.344 0.000 2.375 288 L HA 0.095 4.465 4.340 0.050 0.000 0.215 288 L C 2.362 179.349 176.870 0.195 0.000 1.108 288 L CA 0.649 55.717 54.840 0.380 0.000 0.830 288 L CB -0.465 41.787 42.059 0.323 0.000 0.959 288 L HN 0.221 nan 8.230 nan 0.000 0.457 289 G N -1.601 107.185 108.800 -0.022 0.000 2.570 289 G HA2 -0.085 3.905 3.960 0.050 0.000 0.209 289 G HA3 -0.085 3.905 3.960 0.050 0.000 0.209 289 G C 1.402 176.052 174.900 -0.417 0.000 1.168 289 G CA -0.017 44.905 45.100 -0.296 0.000 0.831 289 G HN 0.216 nan 8.290 nan 0.000 0.564 290 H N -0.134 118.745 119.070 -0.319 0.000 2.370 290 H HA 0.121 4.706 4.556 0.049 0.000 0.304 290 H C 2.908 177.982 175.328 -0.424 0.000 1.055 290 H CA 0.894 56.657 56.048 -0.473 0.000 1.373 290 H CB -0.187 29.310 29.762 -0.442 0.000 1.423 290 H HN 0.081 nan 8.280 nan 0.000 0.533 291 V N 1.909 121.839 119.914 0.028 0.000 2.317 291 V HA -0.207 3.943 4.120 0.050 0.000 0.251 291 V C -0.601 175.435 176.094 -0.096 0.000 1.065 291 V CA 2.139 64.485 62.300 0.077 0.000 1.049 291 V CB -1.317 30.635 31.823 0.215 0.000 0.651 291 V HN 0.341 nan 8.190 nan 0.000 0.450 292 P HA -0.103 nan 4.420 nan 0.000 0.217 292 P C 1.827 178.889 177.300 -0.397 0.000 1.150 292 P CA 1.073 63.929 63.100 -0.406 0.000 0.832 292 P CB -0.009 31.182 31.700 -0.848 0.000 0.787 293 L N -2.305 118.570 121.223 -0.579 0.000 2.156 293 L HA -0.021 4.349 4.340 0.050 0.000 0.208 293 L C 1.918 178.401 176.870 -0.645 0.000 1.095 293 L CA 1.591 55.893 54.840 -0.896 0.000 0.770 293 L CB -1.639 39.355 42.059 -1.776 0.000 0.914 293 L HN -0.018 nan 8.230 nan 0.000 0.439 294 F N 0.037 119.752 119.950 -0.392 0.000 2.641 294 F HA -0.076 4.480 4.527 0.049 0.000 0.298 294 F C 2.446 178.176 175.800 -0.118 0.000 1.146 294 F CA 0.473 58.288 58.000 -0.309 0.000 1.464 294 F CB -0.873 37.764 39.000 -0.605 0.000 1.101 294 F HN 0.023 nan 8.300 nan 0.000 0.585 295 S N -1.570 114.171 115.700 0.069 0.000 2.528 295 S HA -0.064 4.436 4.470 0.050 0.000 0.219 295 S C 0.425 175.073 174.600 0.080 0.000 0.985 295 S CA -0.019 58.234 58.200 0.088 0.000 0.914 295 S CB -0.348 62.913 63.200 0.101 0.000 0.776 295 S HN 0.306 nan 8.310 nan 0.000 0.526 296 D N 0.797 121.244 120.400 0.079 0.000 2.225 296 D HA 0.252 4.922 4.640 0.050 0.000 0.248 296 D C 1.069 177.476 176.300 0.179 0.000 1.096 296 D CA -0.492 53.580 54.000 0.121 0.000 0.863 296 D CB 0.799 41.672 40.800 0.121 0.000 1.156 296 D HN -0.114 nan 8.370 nan 0.000 0.450 297 R N 2.106 122.698 120.500 0.153 0.000 2.081 297 R HA -0.128 4.242 4.340 0.050 0.000 0.235 297 R C 1.457 177.865 176.300 0.180 0.000 1.131 297 R CA 1.556 57.750 56.100 0.156 0.000 0.960 297 R CB -0.042 30.323 30.300 0.109 0.000 0.856 297 R HN 0.446 nan 8.270 nan 0.000 0.436 298 S N 0.181 116.002 115.700 0.201 0.000 2.383 298 S HA -0.122 4.378 4.470 0.050 0.000 0.227 298 S C 1.408 176.151 174.600 0.239 0.000 1.026 298 S CA 1.092 59.428 58.200 0.225 0.000 0.981 298 S CB -0.347 63.012 63.200 0.266 0.000 0.818 298 S HN 0.365 nan 8.310 nan 0.000 0.472 299 F N 2.645 122.620 119.950 0.042 0.000 2.134 299 F HA -0.089 4.468 4.527 0.050 0.000 0.299 299 F C 2.309 178.143 175.800 0.058 0.000 1.097 299 F CA 0.911 58.788 58.000 -0.206 0.000 1.264 299 F CB -0.638 38.017 39.000 -0.576 0.000 1.001 299 F HN 0.176 nan 8.300 nan 0.000 0.479 300 A N -0.093 122.869 122.820 0.236 0.000 1.902 300 A HA -0.247 4.103 4.320 0.050 0.000 0.217 300 A C 2.132 179.866 177.584 0.249 0.000 1.181 300 A CA 1.916 54.171 52.037 0.364 0.000 0.623 300 A CB -0.856 18.426 19.000 0.469 0.000 0.818 300 A HN 0.584 nan 8.150 nan 0.000 0.443 301 Q N -1.792 118.106 119.800 0.164 0.000 2.079 301 Q HA -0.142 4.228 4.340 0.050 0.000 0.200 301 Q C 1.939 177.984 176.000 0.075 0.000 0.974 301 Q CA 1.573 57.442 55.803 0.111 0.000 0.840 301 Q CB -0.345 28.463 28.738 0.117 0.000 0.898 301 Q HN 0.772 nan 8.270 nan 0.000 0.430 302 F N 1.297 121.194 119.950 -0.089 0.000 2.095 302 F HA -0.219 4.338 4.527 0.050 0.000 0.298 302 F C 2.138 177.837 175.800 -0.167 0.000 1.104 302 F CA 1.737 59.648 58.000 -0.148 0.000 1.232 302 F CB -0.490 38.359 39.000 -0.252 0.000 0.987 302 F HN -0.126 nan 8.300 nan 0.000 0.475 303 S N 0.046 115.320 115.700 -0.710 0.000 2.368 303 S HA -0.289 4.211 4.470 0.050 0.000 0.225 303 S C 1.993 176.490 174.600 -0.172 0.000 1.030 303 S CA 1.378 59.246 58.200 -0.555 0.000 0.999 303 S CB -0.610 62.546 63.200 -0.073 0.000 0.844 303 S HN 0.637 nan 8.310 nan 0.000 0.459 304 Q N 0.695 120.474 119.800 -0.035 0.000 2.124 304 Q HA -0.201 4.169 4.340 0.050 0.000 0.202 304 Q C 1.978 177.918 176.000 -0.099 0.000 0.977 304 Q CA 1.384 57.149 55.803 -0.063 0.000 0.850 304 Q CB -0.084 28.607 28.738 -0.080 0.000 0.901 304 Q HN 0.353 nan 8.270 nan 0.000 0.429 305 E N 0.482 120.627 120.200 -0.092 0.000 2.110 305 E HA -0.137 4.244 4.350 0.050 0.000 0.193 305 E C 1.680 178.254 176.600 -0.043 0.000 0.988 305 E CA 1.124 57.496 56.400 -0.045 0.000 0.804 305 E CB -0.162 29.546 29.700 0.012 0.000 0.745 305 E HN 0.489 nan 8.360 nan 0.000 0.458 306 I N -0.468 120.038 120.570 -0.107 0.000 2.226 306 I HA -0.185 4.015 4.170 0.050 0.000 0.245 306 I C 2.315 178.442 176.117 0.017 0.000 1.100 306 I CA 1.190 62.476 61.300 -0.023 0.000 1.374 306 I CB -0.573 37.400 38.000 -0.045 0.000 1.057 306 I HN 0.225 nan 8.210 nan 0.000 0.413 307 G N 1.122 109.913 108.800 -0.016 0.000 2.421 307 G HA2 -0.194 3.796 3.960 0.050 0.000 0.216 307 G HA3 -0.194 3.796 3.960 0.050 0.000 0.216 307 G C 1.711 176.575 174.900 -0.059 0.000 1.171 307 G CA 0.525 45.613 45.100 -0.020 0.000 0.775 307 G HN 0.261 nan 8.290 nan 0.000 0.543 308 L N 0.753 121.918 121.223 -0.095 0.000 2.083 308 L HA -0.020 4.351 4.340 0.050 0.000 0.209 308 L C 3.364 180.188 176.870 -0.077 0.000 1.083 308 L CA 0.925 55.695 54.840 -0.116 0.000 0.752 308 L CB -0.331 41.668 42.059 -0.101 0.000 0.899 308 L HN 0.292 nan 8.230 nan 0.000 0.433 309 A N -0.083 122.724 122.820 -0.021 0.000 1.972 309 A HA -0.208 4.143 4.320 0.050 0.000 0.219 309 A C 2.513 180.099 177.584 0.004 0.000 1.169 309 A CA 1.885 53.929 52.037 0.011 0.000 0.635 309 A CB -0.590 18.477 19.000 0.111 0.000 0.810 309 A HN 0.520 nan 8.150 nan 0.000 0.446 310 S N -0.419 115.291 115.700 0.017 0.000 2.461 310 S HA 0.142 4.642 4.470 0.050 0.000 0.228 310 S C 0.677 175.255 174.600 -0.037 0.000 1.005 310 S CA -0.148 58.072 58.200 0.034 0.000 0.942 310 S CB -0.713 62.528 63.200 0.068 0.000 0.776 310 S HN 0.381 nan 8.310 nan 0.000 0.514 311 L N 2.529 123.665 121.223 -0.146 0.000 2.562 311 L HA 0.324 4.694 4.340 0.050 0.000 0.271 311 L C 1.583 178.206 176.870 -0.413 0.000 1.167 311 L CA 0.517 55.133 54.840 -0.375 0.000 0.917 311 L CB -0.504 41.156 42.059 -0.666 0.000 1.187 311 L HN 0.537 nan 8.230 nan 0.000 0.482 312 G N 2.444 111.137 108.800 -0.179 0.000 2.166 312 G HA2 -0.283 3.708 3.960 0.050 0.000 0.260 312 G HA3 -0.283 3.708 3.960 0.050 0.000 0.260 312 G C 0.450 175.398 174.900 0.081 0.000 0.986 312 G CA 0.160 45.359 45.100 0.165 0.000 0.683 312 G HN 0.938 nan 8.290 nan 0.000 0.527 313 A N 0.178 123.004 122.820 0.009 0.000 2.386 313 A HA 0.707 5.057 4.320 0.050 0.000 0.248 313 A C -1.353 176.287 177.584 0.093 0.000 1.082 313 A CA -0.821 51.212 52.037 -0.007 0.000 0.789 313 A CB 0.438 19.454 19.000 0.027 0.000 1.025 313 A HN 0.200 nan 8.150 nan 0.000 0.490 314 P HA 0.091 nan 4.420 nan 0.000 0.269 314 P C 0.025 177.452 177.300 0.212 0.000 1.215 314 P CA -0.246 62.958 63.100 0.173 0.000 0.780 314 P CB 0.544 32.374 31.700 0.217 0.000 0.898 315 D N 1.626 122.121 120.400 0.159 0.000 2.133 315 D HA -0.201 4.469 4.640 0.050 0.000 0.195 315 D C 1.646 178.016 176.300 0.116 0.000 0.997 315 D CA 1.393 55.471 54.000 0.129 0.000 0.840 315 D CB -0.203 40.656 40.800 0.098 0.000 0.947 315 D HN 0.582 nan 8.370 nan 0.000 0.452 316 E N 0.117 120.378 120.200 0.100 0.000 2.268 316 E HA -0.195 4.185 4.350 0.050 0.000 0.195 316 E C 1.688 178.234 176.600 -0.090 0.000 0.995 316 E CA 0.772 57.169 56.400 -0.005 0.000 0.836 316 E CB -0.698 28.962 29.700 -0.067 0.000 0.763 316 E HN 0.438 nan 8.360 nan 0.000 0.491 317 Y N 0.703 121.053 120.300 0.084 0.000 2.420 317 Y HA 0.045 4.625 4.550 0.050 0.000 0.292 317 Y C 2.377 178.366 175.900 0.148 0.000 1.119 317 Y CA 0.217 58.388 58.100 0.119 0.000 1.229 317 Y CB 0.062 38.566 38.460 0.073 0.000 1.026 317 Y HN -0.035 nan 8.280 nan 0.000 0.554 318 I N 0.232 120.950 120.570 0.246 0.000 2.226 318 I HA -0.262 3.938 4.170 0.050 0.000 0.245 318 I C 2.406 178.623 176.117 0.167 0.000 1.100 318 I CA 1.525 62.940 61.300 0.192 0.000 1.374 318 I CB -0.842 37.247 38.000 0.148 0.000 1.057 318 I HN 0.321 nan 8.210 nan 0.000 0.413 319 E N 1.202 121.477 120.200 0.126 0.000 2.150 319 E HA -0.201 4.179 4.350 0.050 0.000 0.193 319 E C 2.099 178.782 176.600 0.140 0.000 0.985 319 E CA 1.005 57.471 56.400 0.110 0.000 0.814 319 E CB 0.172 29.909 29.700 0.061 0.000 0.752 319 E HN 0.481 nan 8.360 nan 0.000 0.466 320 K N 0.109 120.589 120.400 0.134 0.000 2.057 320 K HA -0.070 4.281 4.320 0.050 0.000 0.206 320 K C 2.364 179.085 176.600 0.202 0.000 1.050 320 K CA 0.860 57.249 56.287 0.169 0.000 0.935 320 K CB -0.102 32.538 32.500 0.232 0.000 0.715 320 K HN 0.125 nan 8.250 nan 0.000 0.439 321 L N 0.500 121.876 121.223 0.255 0.000 2.141 321 L HA -0.134 4.236 4.340 0.050 0.000 0.209 321 L C 2.526 179.553 176.870 0.263 0.000 1.094 321 L CA 0.843 55.828 54.840 0.242 0.000 0.763 321 L CB -0.487 41.731 42.059 0.265 0.000 0.908 321 L HN 0.193 nan 8.230 nan 0.000 0.437 322 A N -0.438 122.530 122.820 0.247 0.000 1.930 322 A HA -0.168 4.182 4.320 0.050 0.000 0.217 322 A C 2.370 180.176 177.584 0.370 0.000 1.175 322 A CA 2.151 54.352 52.037 0.273 0.000 0.627 322 A CB -0.785 18.330 19.000 0.192 0.000 0.815 322 A HN 0.351 nan 8.150 nan 0.000 0.443 323 T N 0.301 115.055 114.554 0.333 0.000 2.777 323 T HA -0.069 4.311 4.350 0.050 0.000 0.266 323 T C 1.781 176.747 174.700 0.444 0.000 1.040 323 T CA 1.434 63.776 62.100 0.404 0.000 1.141 323 T CB -0.375 68.733 68.868 0.401 0.000 0.868 323 T HN 0.417 nan 8.240 nan 0.000 0.444 324 I N 0.001 120.763 120.570 0.320 0.000 2.226 324 I HA -0.190 4.010 4.170 0.050 0.000 0.245 324 I C 2.244 178.592 176.117 0.384 0.000 1.100 324 I CA 1.451 62.913 61.300 0.270 0.000 1.374 324 I CB -0.370 37.685 38.000 0.092 0.000 1.057 324 I HN 0.232 nan 8.210 nan 0.000 0.413 325 Y N 0.881 121.344 120.300 0.272 0.000 2.114 325 Y HA -0.345 4.235 4.550 0.049 0.000 0.282 325 Y C 2.457 178.541 175.900 0.306 0.000 1.165 325 Y CA 1.841 60.119 58.100 0.297 0.000 1.148 325 Y CB -0.517 38.132 38.460 0.315 0.000 0.972 325 Y HN 0.285 nan 8.280 nan 0.000 0.504 326 W N 0.113 121.559 121.300 0.244 0.000 2.335 326 W HA -0.290 4.399 4.660 0.048 0.000 0.311 326 W C 1.096 177.550 176.519 -0.107 0.000 1.213 326 W CA 1.834 59.145 57.345 -0.057 0.000 1.274 326 W CB -0.726 28.380 29.460 -0.591 0.000 1.148 326 W HN 0.171 nan 8.180 nan 0.000 0.498 327 F N 0.865 120.994 119.950 0.298 0.000 2.811 327 F HA -0.054 4.504 4.527 0.052 0.000 0.301 327 F C 2.156 178.064 175.800 0.180 0.000 1.151 327 F CA 1.627 59.788 58.000 0.269 0.000 1.412 327 F CB -0.467 38.738 39.000 0.342 0.000 1.113 327 F HN -0.175 nan 8.300 nan 0.000 0.579 328 T N -5.275 109.432 114.554 0.256 0.000 3.447 328 T HA 0.066 4.446 4.350 0.050 0.000 0.218 328 T C 1.806 176.574 174.700 0.113 0.000 0.972 328 T CA 0.614 62.899 62.100 0.308 0.000 1.264 328 T CB -0.754 68.483 68.868 0.614 0.000 1.284 328 T HN -0.171 nan 8.240 nan 0.000 0.361 329 V N 2.459 122.432 119.914 0.098 0.000 2.324 329 V HA -0.133 4.017 4.120 0.050 0.000 0.250 329 V C 2.808 178.674 176.094 -0.379 0.000 1.060 329 V CA 2.159 64.408 62.300 -0.085 0.000 1.042 329 V CB -0.710 30.776 31.823 -0.561 0.000 0.650 329 V HN 0.510 nan 8.190 nan 0.000 0.450 330 E N -1.495 118.386 120.200 -0.532 0.000 2.166 330 E HA 0.096 4.476 4.350 0.050 0.000 0.192 330 E C 1.044 176.905 176.600 -1.232 0.000 0.967 330 E CA 0.757 56.675 56.400 -0.804 0.000 0.840 330 E CB 0.271 29.468 29.700 -0.838 0.000 0.795 330 E HN 0.657 nan 8.360 nan 0.000 0.470 331 F N 0.165 119.788 119.950 -0.546 0.000 2.815 331 F HA 0.333 4.890 4.527 0.049 0.000 0.335 331 F C 0.819 176.482 175.800 -0.227 0.000 1.179 331 F CA -0.497 57.291 58.000 -0.354 0.000 1.204 331 F CB 1.074 39.904 39.000 -0.282 0.000 1.050 331 F HN -0.184 nan 8.300 nan 0.000 0.510 332 G N 0.958 109.474 108.800 -0.473 0.000 2.476 332 G HA2 0.496 4.486 3.960 0.050 0.000 0.269 332 G HA3 0.496 4.486 3.960 0.050 0.000 0.269 332 G C -0.912 173.582 174.900 -0.678 0.000 1.195 332 G CA -0.143 44.605 45.100 -0.586 0.000 0.843 332 G HN -0.032 nan 8.290 nan 0.000 0.545 333 L N 0.535 121.665 121.223 -0.154 0.000 2.334 333 L HA 0.552 4.922 4.340 0.050 0.000 0.273 333 L C 0.634 177.666 176.870 0.270 0.000 1.013 333 L CA -1.238 53.593 54.840 -0.015 0.000 0.816 333 L CB 1.432 43.453 42.059 -0.063 0.000 1.278 333 L HN 0.796 nan 8.230 nan 0.000 0.431 334 c N 0.657 119.388 118.600 0.217 0.000 2.435 334 c HA 0.669 5.269 4.570 0.050 0.000 0.333 334 c C 0.010 174.079 174.090 -0.035 0.000 1.202 334 c CA -1.395 54.973 56.329 0.064 0.000 1.830 334 c CB 1.193 43.651 42.510 -0.086 0.000 2.326 334 c HN 0.852 nan 8.230 nan 0.000 0.507 335 K N 1.774 122.123 120.400 -0.085 0.000 2.258 335 K HA 0.313 4.663 4.320 0.050 0.000 0.284 335 K C -0.560 175.974 176.600 -0.112 0.000 1.051 335 K CA 0.168 56.406 56.287 -0.082 0.000 0.923 335 K CB 0.644 33.101 32.500 -0.073 0.000 1.046 335 K HN 0.919 nan 8.250 nan 0.000 0.474 336 Q N 3.866 123.610 119.800 -0.093 0.000 2.891 336 Q HA 0.252 4.622 4.340 0.050 0.000 0.242 336 Q C -0.050 175.897 176.000 -0.089 0.000 0.959 336 Q CA 0.078 55.822 55.803 -0.099 0.000 0.707 336 Q CB 0.909 29.601 28.738 -0.076 0.000 1.283 336 Q HN 1.005 nan 8.270 nan 0.000 0.480 337 G N 2.832 111.578 108.800 -0.091 0.000 2.536 337 G HA2 -0.315 3.675 3.960 0.050 0.000 0.280 337 G HA3 -0.315 3.675 3.960 0.050 0.000 0.280 337 G C 0.164 175.023 174.900 -0.068 0.000 1.152 337 G CA 0.298 45.350 45.100 -0.079 0.000 0.970 337 G HN 0.663 nan 8.290 nan 0.000 0.549 338 D N 1.039 121.402 120.400 -0.062 0.000 2.339 338 D HA 0.306 4.976 4.640 0.050 0.000 0.217 338 D C 1.062 177.325 176.300 -0.061 0.000 1.050 338 D CA 1.028 54.994 54.000 -0.056 0.000 0.856 338 D CB 0.667 41.437 40.800 -0.050 0.000 0.922 338 D HN 0.327 nan 8.370 nan 0.000 0.518 339 S N 0.081 115.741 115.700 -0.068 0.000 2.745 339 S HA 0.566 5.066 4.470 0.050 0.000 0.292 339 S C -0.699 173.855 174.600 -0.077 0.000 1.133 339 S CA -0.627 57.528 58.200 -0.076 0.000 0.998 339 S CB 1.123 64.275 63.200 -0.079 0.000 1.087 339 S HN -0.092 nan 8.310 nan 0.000 0.551 340 I N 2.770 123.287 120.570 -0.089 0.000 2.498 340 I HA 0.578 4.779 4.170 0.050 0.000 0.290 340 I C -0.353 175.699 176.117 -0.108 0.000 1.032 340 I CA -0.757 60.491 61.300 -0.087 0.000 1.073 340 I CB 1.781 39.726 38.000 -0.092 0.000 1.251 340 I HN 0.582 nan 8.210 nan 0.000 0.426 341 K N 3.076 123.426 120.400 -0.084 0.000 2.399 341 K HA 0.828 5.178 4.320 0.050 0.000 0.260 341 K C -0.948 175.606 176.600 -0.077 0.000 1.049 341 K CA -0.820 55.410 56.287 -0.094 0.000 0.890 341 K CB 2.311 34.776 32.500 -0.059 0.000 1.430 341 K HN 0.627 nan 8.250 nan 0.000 0.459 342 A N 0.616 123.374 122.820 -0.103 0.000 2.305 342 A HA 0.568 4.918 4.320 0.050 0.000 0.322 342 A C -0.372 177.173 177.584 -0.064 0.000 1.187 342 A CA -0.316 51.629 52.037 -0.152 0.000 0.825 342 A CB 0.097 18.951 19.000 -0.243 0.000 1.164 342 A HN 0.820 nan 8.150 nan 0.000 0.498 343 Y N 0.661 120.879 120.300 -0.136 0.000 2.499 343 Y HA 0.484 5.064 4.550 0.050 0.000 0.253 343 Y C 0.858 176.600 175.900 -0.264 0.000 1.105 343 Y CA -0.380 57.640 58.100 -0.132 0.000 1.240 343 Y CB -0.410 38.121 38.460 0.117 0.000 1.289 343 Y HN 0.630 nan 8.280 nan 0.000 0.534 344 G N 1.262 109.672 108.800 -0.650 0.000 2.365 344 G HA2 0.363 4.353 3.960 0.050 0.000 0.249 344 G HA3 0.363 4.353 3.960 0.050 0.000 0.249 344 G C 0.889 175.401 174.900 -0.647 0.000 1.288 344 G CA 0.073 44.752 45.100 -0.701 0.000 0.887 344 G HN 0.597 nan 8.290 nan 0.000 0.524 345 A N 2.418 124.815 122.820 -0.705 0.000 1.978 345 A HA 0.015 4.365 4.320 0.050 0.000 0.220 345 A C 2.569 179.815 177.584 -0.564 0.000 1.170 345 A CA 2.192 53.758 52.037 -0.785 0.000 0.636 345 A CB -0.594 17.486 19.000 -1.532 0.000 0.810 345 A HN 0.971 nan 8.150 nan 0.000 0.448 346 G N -0.674 107.690 108.800 -0.727 0.000 2.448 346 G HA2 -0.010 3.980 3.960 0.050 0.000 0.218 346 G HA3 -0.010 3.980 3.960 0.050 0.000 0.218 346 G C 1.491 176.071 174.900 -0.533 0.000 1.135 346 G CA 0.878 45.556 45.100 -0.704 0.000 0.784 346 G HN 0.441 nan 8.290 nan 0.000 0.543 347 L N -0.317 120.541 121.223 -0.607 0.000 2.127 347 L HA 0.191 4.561 4.340 0.050 0.000 0.203 347 L C 2.601 179.324 176.870 -0.245 0.000 1.080 347 L CA 0.304 54.953 54.840 -0.318 0.000 0.768 347 L CB -0.285 41.564 42.059 -0.351 0.000 0.924 347 L HN 0.113 nan 8.230 nan 0.000 0.444 348 L N -0.278 120.772 121.223 -0.289 0.000 2.456 348 L HA -0.097 4.273 4.340 0.050 0.000 0.224 348 L C 1.870 178.716 176.870 -0.039 0.000 1.148 348 L CA 0.899 55.623 54.840 -0.193 0.000 0.825 348 L CB -0.335 41.506 42.059 -0.363 0.000 0.937 348 L HN 0.345 nan 8.230 nan 0.000 0.450 349 S N -3.321 112.346 115.700 -0.054 0.000 2.663 349 S HA 0.130 4.630 4.470 0.050 0.000 0.243 349 S C 0.492 175.126 174.600 0.057 0.000 1.009 349 S CA -0.514 57.716 58.200 0.050 0.000 0.988 349 S CB 0.495 63.779 63.200 0.140 0.000 0.896 349 S HN 0.132 nan 8.310 nan 0.000 0.502 350 S N 0.737 116.445 115.700 0.014 0.000 2.669 350 S HA 0.471 4.971 4.470 0.050 0.000 0.315 350 S C 0.207 174.824 174.600 0.029 0.000 1.106 350 S CA -0.805 57.431 58.200 0.060 0.000 1.107 350 S CB 0.099 63.347 63.200 0.081 0.000 0.990 350 S HN 0.341 nan 8.310 nan 0.000 0.471 351 F N 5.100 125.003 119.950 -0.079 0.000 2.091 351 F HA 0.033 4.591 4.527 0.051 0.000 0.299 351 F C 1.987 177.725 175.800 -0.104 0.000 1.103 351 F CA 2.502 60.423 58.000 -0.132 0.000 1.228 351 F CB -0.547 38.386 39.000 -0.113 0.000 0.984 351 F HN 0.685 nan 8.300 nan 0.000 0.477 352 G N -0.992 107.882 108.800 0.124 0.000 2.394 352 G HA2 -0.237 3.753 3.960 0.050 0.000 0.214 352 G HA3 -0.237 3.753 3.960 0.050 0.000 0.214 352 G C 1.527 176.260 174.900 -0.278 0.000 1.176 352 G CA 0.662 45.811 45.100 0.081 0.000 0.786 352 G HN 0.453 nan 8.290 nan 0.000 0.533 353 E N -0.457 119.457 120.200 -0.477 0.000 2.208 353 E HA -0.034 4.346 4.350 0.050 0.000 0.193 353 E C 2.341 178.731 176.600 -0.350 0.000 0.988 353 E CA 0.205 56.112 56.400 -0.821 0.000 0.828 353 E CB -0.090 29.287 29.700 -0.538 0.000 0.763 353 E HN 0.286 nan 8.360 nan 0.000 0.478 354 L N 1.180 122.225 121.223 -0.296 0.000 2.083 354 L HA -0.210 4.160 4.340 0.050 0.000 0.209 354 L C 1.979 178.701 176.870 -0.247 0.000 1.083 354 L CA 1.794 56.466 54.840 -0.280 0.000 0.752 354 L CB -0.269 41.584 42.059 -0.343 0.000 0.899 354 L HN 0.136 nan 8.230 nan 0.000 0.433 355 Q N -2.134 117.459 119.800 -0.345 0.000 2.123 355 Q HA -0.225 4.145 4.340 0.050 0.000 0.199 355 Q C 2.127 178.093 176.000 -0.056 0.000 0.966 355 Q CA 1.748 57.419 55.803 -0.220 0.000 0.845 355 Q CB -0.384 28.147 28.738 -0.345 0.000 0.907 355 Q HN 0.668 nan 8.270 nan 0.000 0.439 356 Y N 1.041 121.209 120.300 -0.220 0.000 2.242 356 Y HA -0.262 4.319 4.550 0.051 0.000 0.291 356 Y C 2.421 178.274 175.900 -0.079 0.000 1.137 356 Y CA 1.413 59.438 58.100 -0.125 0.000 1.181 356 Y CB -0.468 37.860 38.460 -0.219 0.000 0.989 356 Y HN 0.367 nan 8.280 nan 0.000 0.527 357 C N 0.033 119.223 119.300 -0.183 0.000 2.422 357 C HA 0.001 4.492 4.460 0.050 0.000 0.286 357 C C 1.823 176.604 174.990 -0.348 0.000 1.412 357 C CA 0.420 59.217 59.018 -0.368 0.000 1.786 357 C CB -1.721 25.616 27.740 -0.671 0.000 1.835 357 C HN 0.579 nan 8.230 nan 0.000 0.533 358 L N 2.152 123.227 121.223 -0.247 0.000 2.818 358 L HA 0.211 4.581 4.340 0.050 0.000 0.243 358 L C 1.202 177.960 176.870 -0.187 0.000 1.185 358 L CA 0.050 54.760 54.840 -0.217 0.000 0.988 358 L CB -0.380 41.534 42.059 -0.240 0.000 1.292 358 L HN 0.524 nan 8.230 nan 0.000 0.519 359 S N -1.367 114.210 115.700 -0.205 0.000 2.690 359 S HA 0.174 4.674 4.470 0.050 0.000 0.285 359 S C 0.953 175.459 174.600 -0.157 0.000 1.135 359 S CA -0.539 57.568 58.200 -0.154 0.000 1.020 359 S CB 1.073 64.199 63.200 -0.123 0.000 1.159 359 S HN 0.356 nan 8.310 nan 0.000 0.534 360 E N -0.046 120.092 120.200 -0.104 0.000 2.481 360 E HA 0.025 4.405 4.350 0.050 0.000 0.195 360 E C 1.124 177.678 176.600 -0.077 0.000 1.047 360 E CA 0.018 56.371 56.400 -0.078 0.000 0.867 360 E CB -0.034 29.640 29.700 -0.044 0.000 0.858 360 E HN 0.335 nan 8.360 nan 0.000 0.513 361 K N 1.410 121.743 120.400 -0.112 0.000 2.001 361 K HA 0.067 4.417 4.320 0.050 0.000 0.208 361 K C -0.906 175.664 176.600 -0.051 0.000 1.048 361 K CA 0.575 56.831 56.287 -0.051 0.000 0.932 361 K CB -1.546 30.995 32.500 0.069 0.000 0.715 361 K HN 0.384 nan 8.250 nan 0.000 0.437 362 P HA 0.088 nan 4.420 nan 0.000 0.274 362 P C -0.673 176.619 177.300 -0.015 0.000 1.246 362 P CA -0.207 62.876 63.100 -0.029 0.000 0.795 362 P CB 0.837 32.553 31.700 0.026 0.000 1.006 363 K N 1.267 121.654 120.400 -0.021 0.000 2.201 363 K HA 0.361 4.711 4.320 0.050 0.000 0.278 363 K C -0.937 175.631 176.600 -0.052 0.000 1.027 363 K CA -0.637 55.624 56.287 -0.044 0.000 0.909 363 K CB 0.280 32.742 32.500 -0.064 0.000 1.062 363 K HN 0.246 nan 8.250 nan 0.000 0.465 364 L N 5.590 126.786 121.223 -0.045 0.000 2.296 364 L HA 0.483 4.854 4.340 0.050 0.000 0.286 364 L C -0.722 176.093 176.870 -0.092 0.000 1.023 364 L CA -0.280 54.533 54.840 -0.045 0.000 0.812 364 L CB 1.351 43.404 42.059 -0.010 0.000 1.223 364 L HN 0.599 nan 8.230 nan 0.000 0.421 365 L N 5.003 126.127 121.223 -0.165 0.000 2.354 365 L HA 0.658 5.028 4.340 0.050 0.000 0.264 365 L C -2.272 174.624 176.870 0.043 0.000 1.008 365 L CA -1.840 52.936 54.840 -0.108 0.000 0.819 365 L CB 2.598 44.531 42.059 -0.211 0.000 1.339 365 L HN 0.413 nan 8.230 nan 0.000 0.420 366 P HA 0.041 nan 4.420 nan 0.000 0.275 366 P C -0.629 176.827 177.300 0.260 0.000 1.227 366 P CA -0.483 62.698 63.100 0.136 0.000 0.781 366 P CB 1.245 32.991 31.700 0.078 0.000 0.906 367 L N 3.143 124.504 121.223 0.229 0.000 2.534 367 L HA 0.060 4.430 4.340 0.050 0.000 0.271 367 L C 0.164 177.065 176.870 0.052 0.000 1.178 367 L CA 1.168 56.101 54.840 0.154 0.000 0.907 367 L CB -0.657 41.465 42.059 0.105 0.000 1.164 367 L HN 0.361 nan 8.230 nan 0.000 0.482 368 E N 5.266 125.445 120.200 -0.034 0.000 2.343 368 E HA 0.157 4.537 4.350 0.050 0.000 0.260 368 E C 0.489 177.030 176.600 -0.099 0.000 0.908 368 E CA -0.334 56.056 56.400 -0.017 0.000 0.814 368 E CB 1.211 30.933 29.700 0.037 0.000 1.302 368 E HN 0.698 nan 8.360 nan 0.000 0.408 369 L N 1.730 122.908 121.223 -0.075 0.000 2.131 369 L HA -0.143 4.227 4.340 0.050 0.000 0.210 369 L C 2.287 179.087 176.870 -0.118 0.000 1.092 369 L CA 1.268 56.004 54.840 -0.174 0.000 0.759 369 L CB -0.192 41.729 42.059 -0.231 0.000 0.903 369 L HN 0.624 nan 8.230 nan 0.000 0.435 370 E N 0.596 120.832 120.200 0.060 0.000 2.153 370 E HA -0.256 4.125 4.350 0.050 0.000 0.194 370 E C 2.188 178.823 176.600 0.059 0.000 0.988 370 E CA 1.177 57.666 56.400 0.148 0.000 0.811 370 E CB 0.221 30.013 29.700 0.153 0.000 0.746 370 E HN 0.346 nan 8.360 nan 0.000 0.466 371 K N -0.601 119.799 120.400 -0.000 0.000 2.044 371 K HA -0.039 4.311 4.320 0.050 0.000 0.204 371 K C 2.100 178.641 176.600 -0.098 0.000 1.045 371 K CA 1.430 57.713 56.287 -0.008 0.000 0.951 371 K CB 0.058 32.575 32.500 0.028 0.000 0.738 371 K HN 0.012 nan 8.250 nan 0.000 0.443 372 T N 1.218 115.578 114.554 -0.324 0.000 2.720 372 T HA -0.163 4.218 4.350 0.050 0.000 0.268 372 T C 1.858 176.460 174.700 -0.163 0.000 1.037 372 T CA 1.387 63.143 62.100 -0.573 0.000 1.144 372 T CB -0.367 67.991 68.868 -0.850 0.000 0.864 372 T HN 0.377 nan 8.240 nan 0.000 0.444 373 A N 1.525 124.273 122.820 -0.119 0.000 2.032 373 A HA -0.065 4.285 4.320 0.050 0.000 0.221 373 A C 2.100 179.737 177.584 0.089 0.000 1.165 373 A CA 1.570 53.597 52.037 -0.016 0.000 0.645 373 A CB -0.848 18.115 19.000 -0.062 0.000 0.807 373 A HN 0.795 nan 8.150 nan 0.000 0.453 374 I N -3.781 116.834 120.570 0.076 0.000 4.025 374 I HA 0.281 4.481 4.170 0.050 0.000 0.336 374 I C 0.440 176.629 176.117 0.120 0.000 1.390 374 I CA -0.480 60.875 61.300 0.092 0.000 1.099 374 I CB -0.063 37.975 38.000 0.062 0.000 1.049 374 I HN 0.112 nan 8.210 nan 0.000 0.394 375 Q N 3.083 122.976 119.800 0.156 0.000 2.332 375 Q HA 0.230 4.600 4.340 0.050 0.000 0.263 375 Q C -0.403 175.804 176.000 0.344 0.000 0.979 375 Q CA 0.356 56.279 55.803 0.200 0.000 0.885 375 Q CB 0.603 29.406 28.738 0.108 0.000 1.218 375 Q HN 0.346 nan 8.270 nan 0.000 0.405 376 N N 2.520 121.355 118.700 0.225 0.000 2.483 376 N HA 0.304 5.074 4.740 0.050 0.000 0.269 376 N C -0.997 174.686 175.510 0.288 0.000 1.209 376 N CA 0.025 53.156 53.050 0.134 0.000 0.969 376 N CB 0.694 39.186 38.487 0.009 0.000 1.173 376 N HN 0.631 nan 8.380 nan 0.000 0.475 377 Y N -2.943 117.380 120.300 0.038 0.000 2.609 377 Y HA 0.541 5.121 4.550 0.049 0.000 0.336 377 Y C -0.670 175.144 175.900 -0.144 0.000 1.129 377 Y CA -1.036 57.054 58.100 -0.016 0.000 1.040 377 Y CB 0.887 39.233 38.460 -0.190 0.000 1.310 377 Y HN 0.185 nan 8.280 nan 0.000 0.460 378 T N 1.171 115.761 114.554 0.059 0.000 2.918 378 T HA 0.413 4.793 4.350 0.050 0.000 0.286 378 T C 0.512 175.264 174.700 0.087 0.000 1.026 378 T CA -0.249 61.835 62.100 -0.028 0.000 1.031 378 T CB 1.548 70.407 68.868 -0.015 0.000 1.046 378 T HN 1.031 nan 8.240 nan 0.000 0.479 379 V N 0.360 120.305 119.914 0.052 0.000 3.621 379 V HA 0.204 4.354 4.120 0.050 0.000 0.285 379 V C 1.644 177.841 176.094 0.171 0.000 1.346 379 V CA 0.917 63.324 62.300 0.178 0.000 1.104 379 V CB -0.603 31.301 31.823 0.136 0.000 0.913 379 V HN 0.968 nan 8.190 nan 0.000 0.432 380 T N -3.059 111.554 114.554 0.099 0.000 3.014 380 T HA 0.332 4.713 4.350 0.050 0.000 0.250 380 T C 0.598 175.337 174.700 0.066 0.000 1.060 380 T CA 0.162 62.317 62.100 0.092 0.000 1.040 380 T CB 0.210 69.106 68.868 0.046 0.000 0.971 380 T HN 0.615 nan 8.240 nan 0.000 0.497 381 E N 0.014 120.243 120.200 0.048 0.000 2.370 381 E HA 0.515 4.895 4.350 0.050 0.000 0.259 381 E C -1.055 175.607 176.600 0.103 0.000 0.947 381 E CA -1.184 55.207 56.400 -0.014 0.000 0.809 381 E CB 1.119 30.782 29.700 -0.062 0.000 1.300 381 E HN 0.061 nan 8.360 nan 0.000 0.419 382 F N 1.620 121.495 119.950 -0.125 0.000 2.518 382 F HA 0.017 4.573 4.527 0.049 0.000 0.359 382 F C 1.077 176.794 175.800 -0.139 0.000 1.118 382 F CA -0.309 57.581 58.000 -0.184 0.000 1.287 382 F CB 0.114 38.764 39.000 -0.584 0.000 1.132 382 F HN 0.082 nan 8.300 nan 0.000 0.587 383 Q N 5.150 124.997 119.800 0.079 0.000 2.311 383 Q HA 0.065 4.435 4.340 0.050 0.000 0.272 383 Q C -1.382 174.566 176.000 -0.087 0.000 1.012 383 Q CA -1.349 54.391 55.803 -0.106 0.000 0.891 383 Q CB 0.460 28.940 28.738 -0.430 0.000 1.201 383 Q HN 0.329 nan 8.270 nan 0.000 0.391 384 P HA -0.030 nan 4.420 nan 0.000 0.225 384 P C 0.237 177.475 177.300 -0.104 0.000 1.156 384 P CA 0.894 64.004 63.100 0.016 0.000 0.787 384 P CB 0.454 32.168 31.700 0.024 0.000 0.802 385 L N -3.002 118.063 121.223 -0.262 0.000 2.466 385 L HA 0.646 5.016 4.340 0.050 0.000 0.258 385 L C -1.881 174.699 176.870 -0.484 0.000 0.973 385 L CA -1.230 53.414 54.840 -0.326 0.000 0.826 385 L CB 1.960 43.881 42.059 -0.230 0.000 1.372 385 L HN -0.308 nan 8.230 nan 0.000 0.409 386 Y N 0.795 121.048 120.300 -0.078 0.000 2.545 386 Y HA 0.604 5.184 4.550 0.050 0.000 0.348 386 Y C -1.102 174.651 175.900 -0.244 0.000 1.002 386 Y CA -0.632 57.468 58.100 0.001 0.000 1.039 386 Y CB 2.066 40.561 38.460 0.059 0.000 1.271 386 Y HN 0.415 nan 8.280 nan 0.000 0.467 387 Y N 0.572 121.030 120.300 0.263 0.000 2.342 387 Y HA 0.571 5.151 4.550 0.050 0.000 0.334 387 Y C -0.332 175.656 175.900 0.148 0.000 1.067 387 Y CA -1.070 57.108 58.100 0.131 0.000 1.128 387 Y CB 1.403 39.912 38.460 0.081 0.000 1.200 387 Y HN 0.222 nan 8.280 nan 0.000 0.464 388 V N 3.763 123.817 119.914 0.234 0.000 2.350 388 V HA 0.600 4.751 4.120 0.050 0.000 0.276 388 V C 0.112 176.296 176.094 0.150 0.000 1.028 388 V CA -0.944 61.452 62.300 0.159 0.000 0.860 388 V CB 0.774 32.642 31.823 0.075 0.000 0.990 388 V HN 0.889 nan 8.190 nan 0.000 0.453 389 A N 3.895 126.814 122.820 0.165 0.000 2.327 389 A HA 0.513 4.863 4.320 0.050 0.000 0.283 389 A C 1.071 178.620 177.584 -0.058 0.000 1.127 389 A CA -0.417 51.653 52.037 0.056 0.000 0.810 389 A CB 0.456 19.477 19.000 0.035 0.000 1.066 389 A HN 0.825 nan 8.150 nan 0.000 0.492 390 E N 0.747 120.898 120.200 -0.081 0.000 2.072 390 E HA -0.041 4.339 4.350 0.050 0.000 0.191 390 E C 0.551 177.031 176.600 -0.200 0.000 0.985 390 E CA 1.640 57.974 56.400 -0.110 0.000 0.801 390 E CB -0.102 29.552 29.700 -0.076 0.000 0.750 390 E HN 0.842 nan 8.360 nan 0.000 0.452 391 S N -1.845 113.696 115.700 -0.265 0.000 2.627 391 S HA 0.254 4.754 4.470 0.050 0.000 0.268 391 S C 0.128 174.495 174.600 -0.389 0.000 1.130 391 S CA -0.753 57.198 58.200 -0.416 0.000 0.819 391 S CB -0.146 62.907 63.200 -0.244 0.000 1.100 391 S HN -0.097 nan 8.310 nan 0.000 0.465 392 F N 1.556 121.364 119.950 -0.237 0.000 2.259 392 F HA 0.138 4.696 4.527 0.051 0.000 0.298 392 F C 2.135 177.830 175.800 -0.175 0.000 1.088 392 F CA 1.000 58.808 58.000 -0.319 0.000 1.358 392 F CB -1.416 37.488 39.000 -0.161 0.000 1.040 392 F HN 0.645 nan 8.300 nan 0.000 0.505 393 N N 0.009 118.739 118.700 0.050 0.000 2.166 393 N HA -0.209 4.561 4.740 0.050 0.000 0.186 393 N C 1.435 176.959 175.510 0.024 0.000 1.019 393 N CA 1.311 54.393 53.050 0.053 0.000 0.856 393 N CB -0.234 38.271 38.487 0.030 0.000 0.993 393 N HN 0.227 nan 8.380 nan 0.000 0.426 394 D N 0.414 120.797 120.400 -0.028 0.000 2.117 394 D HA -0.009 4.661 4.640 0.050 0.000 0.198 394 D C 1.904 178.196 176.300 -0.013 0.000 0.982 394 D CA 1.051 55.038 54.000 -0.022 0.000 0.828 394 D CB -0.044 40.727 40.800 -0.049 0.000 0.967 394 D HN 0.251 nan 8.370 nan 0.000 0.464 395 A N 0.597 123.364 122.820 -0.088 0.000 1.933 395 A HA -0.214 4.136 4.320 0.050 0.000 0.218 395 A C 2.115 179.772 177.584 0.121 0.000 1.175 395 A CA 1.775 53.743 52.037 -0.113 0.000 0.628 395 A CB -0.695 17.943 19.000 -0.604 0.000 0.814 395 A HN 0.270 nan 8.150 nan 0.000 0.444 396 K N -0.633 119.875 120.400 0.180 0.000 2.057 396 K HA -0.183 4.167 4.320 0.050 0.000 0.207 396 K C 1.815 178.529 176.600 0.191 0.000 1.049 396 K CA 1.509 57.984 56.287 0.314 0.000 0.931 396 K CB -0.120 32.526 32.500 0.242 0.000 0.714 396 K HN 0.335 nan 8.250 nan 0.000 0.440 397 E N 1.074 121.348 120.200 0.124 0.000 2.106 397 E HA -0.147 4.234 4.350 0.050 0.000 0.192 397 E C 1.878 178.545 176.600 0.111 0.000 0.984 397 E CA 1.189 57.647 56.400 0.097 0.000 0.806 397 E CB 0.053 29.792 29.700 0.065 0.000 0.750 397 E HN 0.334 nan 8.360 nan 0.000 0.458 398 K N 0.193 120.662 120.400 0.115 0.000 2.057 398 K HA -0.075 4.275 4.320 0.050 0.000 0.207 398 K C 2.202 178.912 176.600 0.184 0.000 1.049 398 K CA 0.992 57.355 56.287 0.128 0.000 0.931 398 K CB -0.043 32.515 32.500 0.096 0.000 0.714 398 K HN -0.055 nan 8.250 nan 0.000 0.440 399 V N 1.265 121.307 119.914 0.212 0.000 2.358 399 V HA -0.238 3.912 4.120 0.050 0.000 0.246 399 V C 2.373 178.606 176.094 0.232 0.000 1.047 399 V CA 1.673 64.118 62.300 0.242 0.000 1.035 399 V CB -0.465 31.501 31.823 0.239 0.000 0.658 399 V HN 0.313 nan 8.190 nan 0.000 0.452 400 R N 0.348 120.947 120.500 0.167 0.000 2.105 400 R HA -0.196 4.174 4.340 0.050 0.000 0.239 400 R C 2.141 178.506 176.300 0.109 0.000 1.135 400 R CA 1.982 58.153 56.100 0.117 0.000 0.967 400 R CB -0.223 30.130 30.300 0.088 0.000 0.861 400 R HN 0.544 nan 8.270 nan 0.000 0.442 401 N N 0.060 118.838 118.700 0.129 0.000 2.171 401 N HA -0.168 4.602 4.740 0.050 0.000 0.184 401 N C 1.433 177.022 175.510 0.132 0.000 1.021 401 N CA 1.098 54.213 53.050 0.108 0.000 0.854 401 N CB -0.482 38.068 38.487 0.106 0.000 0.994 401 N HN 0.201 nan 8.380 nan 0.000 0.426 402 F N 1.894 121.876 119.950 0.054 0.000 2.171 402 F HA -0.060 4.497 4.527 0.050 0.000 0.300 402 F C 2.135 177.961 175.800 0.045 0.000 1.090 402 F CA 1.167 59.206 58.000 0.064 0.000 1.293 402 F CB -0.244 38.811 39.000 0.091 0.000 1.013 402 F HN 0.028 nan 8.300 nan 0.000 0.486 403 A N 0.406 123.288 122.820 0.102 0.000 1.972 403 A HA -0.041 4.309 4.320 0.050 0.000 0.219 403 A C 2.344 179.836 177.584 -0.154 0.000 1.169 403 A CA 1.433 53.451 52.037 -0.033 0.000 0.635 403 A CB -1.474 17.551 19.000 0.043 0.000 0.810 403 A HN 0.487 nan 8.150 nan 0.000 0.446 404 A N -0.301 122.455 122.820 -0.107 0.000 2.125 404 A HA -0.037 4.313 4.320 0.050 0.000 0.219 404 A C 2.215 179.689 177.584 -0.183 0.000 1.156 404 A CA 2.087 54.052 52.037 -0.121 0.000 0.671 404 A CB -1.025 17.938 19.000 -0.061 0.000 0.794 404 A HN 0.782 nan 8.150 nan 0.000 0.459 405 T N -2.504 111.895 114.554 -0.259 0.000 3.081 405 T HA 0.328 4.708 4.350 0.050 0.000 0.250 405 T C 0.526 174.982 174.700 -0.408 0.000 1.100 405 T CA -0.161 61.768 62.100 -0.285 0.000 1.038 405 T CB -0.503 68.197 68.868 -0.280 0.000 0.962 405 T HN 0.275 nan 8.240 nan 0.000 0.516 406 I N 4.237 124.503 120.570 -0.508 0.000 2.396 406 I HA 0.248 4.448 4.170 0.050 0.000 0.289 406 I C -1.971 173.794 176.117 -0.587 0.000 1.056 406 I CA -2.517 58.329 61.300 -0.756 0.000 1.365 406 I CB 0.823 38.450 38.000 -0.622 0.000 1.407 406 I HN 0.030 nan 8.210 nan 0.000 0.509 407 P HA 0.159 nan 4.420 nan 0.000 0.269 407 P C -0.817 176.257 177.300 -0.376 0.000 1.263 407 P CA 0.092 62.965 63.100 -0.379 0.000 0.813 407 P CB 0.293 31.834 31.700 -0.266 0.000 0.868 408 R N 4.482 124.734 120.500 -0.413 0.000 2.621 408 R HA 0.336 4.706 4.340 0.050 0.000 0.284 408 R C -1.834 174.148 176.300 -0.530 0.000 0.998 408 R CA -1.670 54.074 56.100 -0.592 0.000 0.895 408 R CB 2.314 32.056 30.300 -0.930 0.000 1.195 408 R HN 0.281 nan 8.270 nan 0.000 0.450 409 P HA 0.042 nan 4.420 nan 0.000 0.258 409 P C -0.995 176.297 177.300 -0.013 0.000 1.403 409 P CA 0.445 63.466 63.100 -0.132 0.000 0.826 409 P CB -0.025 31.701 31.700 0.045 0.000 1.414 410 F N -3.874 116.066 119.950 -0.017 0.000 2.831 410 F HA 0.711 5.268 4.527 0.050 0.000 0.318 410 F C -1.031 174.749 175.800 -0.035 0.000 1.174 410 F CA -1.543 56.451 58.000 -0.009 0.000 0.918 410 F CB 0.417 39.433 39.000 0.027 0.000 1.364 410 F HN -0.374 nan 8.300 nan 0.000 0.475 411 S N 0.102 115.992 115.700 0.318 0.000 2.600 411 S HA 0.899 5.399 4.470 0.050 0.000 0.300 411 S C -1.273 173.468 174.600 0.236 0.000 1.087 411 S CA -0.374 57.926 58.200 0.167 0.000 0.965 411 S CB 1.741 64.989 63.200 0.080 0.000 1.089 411 S HN 1.321 nan 8.310 nan 0.000 0.496 412 V N 1.481 121.471 119.914 0.127 0.000 2.876 412 V HA 0.803 4.953 4.120 0.050 0.000 0.312 412 V C -0.993 175.119 176.094 0.030 0.000 1.085 412 V CA -0.971 61.374 62.300 0.076 0.000 0.945 412 V CB 1.785 33.617 31.823 0.015 0.000 1.017 412 V HN 0.891 nan 8.190 nan 0.000 0.428 413 R N 1.790 122.306 120.500 0.026 0.000 2.651 413 R HA 0.499 4.869 4.340 0.050 0.000 0.278 413 R C -1.995 174.334 176.300 0.047 0.000 1.010 413 R CA -0.670 55.446 56.100 0.027 0.000 0.896 413 R CB 2.640 32.953 30.300 0.021 0.000 1.211 413 R HN 0.871 nan 8.270 nan 0.000 0.456 414 Y N 1.614 121.839 120.300 -0.124 0.000 2.310 414 Y HA 0.216 4.796 4.550 0.050 0.000 0.326 414 Y C -0.514 175.331 175.900 -0.091 0.000 1.151 414 Y CA -0.852 57.145 58.100 -0.172 0.000 1.195 414 Y CB 1.184 39.494 38.460 -0.249 0.000 1.210 414 Y HN 0.488 nan 8.280 nan 0.000 0.483 415 D N 8.094 128.111 120.400 -0.638 0.000 2.461 415 D HA 0.299 4.970 4.640 0.050 0.000 0.240 415 D C -2.072 173.778 176.300 -0.749 0.000 1.094 415 D CA -2.645 51.097 54.000 -0.429 0.000 0.868 415 D CB 1.674 42.355 40.800 -0.200 0.000 1.062 415 D HN 0.345 nan 8.370 nan 0.000 0.530 416 P HA -0.164 nan 4.420 nan 0.000 0.222 416 P C 0.883 177.950 177.300 -0.388 0.000 1.147 416 P CA 0.802 63.582 63.100 -0.533 0.000 0.790 416 P CB 0.160 31.660 31.700 -0.334 0.000 0.780 417 Y N 1.290 121.474 120.300 -0.194 0.000 2.242 417 Y HA -0.093 4.487 4.550 0.051 0.000 0.291 417 Y C 2.591 178.424 175.900 -0.112 0.000 1.137 417 Y CA 2.127 60.157 58.100 -0.116 0.000 1.181 417 Y CB -1.238 37.166 38.460 -0.093 0.000 0.989 417 Y HN 0.124 nan 8.280 nan 0.000 0.527 418 T N -4.004 110.544 114.554 -0.010 0.000 3.010 418 T HA 0.119 4.499 4.350 0.050 0.000 0.257 418 T C 0.439 175.103 174.700 -0.060 0.000 1.020 418 T CA -0.026 62.058 62.100 -0.027 0.000 0.938 418 T CB -0.006 68.848 68.868 -0.023 0.000 1.049 418 T HN 0.294 nan 8.240 nan 0.000 0.522 419 Q N 0.739 120.433 119.800 -0.176 0.000 2.463 419 Q HA -0.151 4.219 4.340 0.050 0.000 0.299 419 Q C -0.588 175.482 176.000 0.116 0.000 1.353 419 Q CA 0.438 56.208 55.803 -0.055 0.000 0.828 419 Q CB -1.243 27.563 28.738 0.112 0.000 1.157 419 Q HN 0.618 nan 8.270 nan 0.000 0.436 420 R N 0.097 120.555 120.500 -0.071 0.000 2.744 420 R HA 0.551 4.921 4.340 0.050 0.000 0.279 420 R C -0.361 175.977 176.300 0.064 0.000 0.977 420 R CA -1.103 55.056 56.100 0.098 0.000 0.906 420 R CB 1.437 31.752 30.300 0.025 0.000 1.197 420 R HN 0.038 nan 8.270 nan 0.000 0.463 421 I N 2.511 123.181 120.570 0.166 0.000 2.428 421 I HA 0.150 4.350 4.170 0.050 0.000 0.289 421 I C 0.305 176.457 176.117 0.059 0.000 1.019 421 I CA -0.069 61.295 61.300 0.107 0.000 1.351 421 I CB 1.289 39.373 38.000 0.139 0.000 1.412 421 I HN 0.425 nan 8.210 nan 0.000 0.513 422 E N 5.767 125.986 120.200 0.031 0.000 2.151 422 E HA 0.351 4.731 4.350 0.050 0.000 0.275 422 E C -0.922 175.694 176.600 0.026 0.000 0.936 422 E CA -0.675 55.734 56.400 0.015 0.000 0.777 422 E CB 2.634 32.336 29.700 0.003 0.000 1.108 422 E HN 0.188 nan 8.360 nan 0.000 0.401 423 V N 5.227 125.145 119.914 0.007 0.000 2.350 423 V HA 0.268 4.418 4.120 0.050 0.000 0.276 423 V C 0.471 176.578 176.094 0.023 0.000 1.028 423 V CA -0.372 61.921 62.300 -0.011 0.000 0.860 423 V CB 0.457 32.203 31.823 -0.128 0.000 0.990 423 V HN 0.480 nan 8.190 nan 0.000 0.453 424 L N 0.000 121.272 121.223 0.082 0.000 2.949 424 L HA 0.000 4.370 4.340 0.050 0.000 0.249 424 L CA 0.000 54.889 54.840 0.081 0.000 0.813 424 L CB 0.000 42.101 42.059 0.071 0.000 0.961 424 L HN 0.000 nan 8.230 nan 0.000 0.502