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 1t8t_1_B DATA FIRST_RESID 136 DATA SEQUENCE PNSGTLALLL DEGSKQLPQA IIIGVKKGGT RALLEFLRVH PDVRAVGAEP DATA SEQUENCE HFFDRSYDKG LAWYRDLMPR TLDGQITMEK TPSYFVTREA PARISAMSKD DATA SEQUENCE TKLIVVVRDP VTRAISDYTQ TLSKRPDIPT FESLTFKNRT AGLIDTSWSA DATA SEQUENCE IQIGIYAKHL EHWLRHFPIR QMLFVSGERL ISDPAGELGR VQDFLGLKRI DATA SEQUENCE ITDKHFYFNK TKGFPcLKKA EGSSRPHcLG KTKGRTHPEI DREVVRRLRE DATA SEQUENCE FYRPFNLKFY QMTGHDFGWD G 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 136 P HA 0.000 nan 4.420 nan 0.000 0.216 136 P C 0.000 177.292 177.300 -0.014 0.000 1.155 136 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 136 P CB 0.000 31.690 31.700 -0.017 0.000 0.726 137 N N -0.645 118.047 118.700 -0.013 0.000 2.379 137 N HA 0.316 5.056 4.740 0.000 0.000 0.260 137 N C 1.153 176.656 175.510 -0.011 0.000 1.254 137 N CA -0.015 53.028 53.050 -0.011 0.000 0.958 137 N CB 0.228 38.709 38.487 -0.011 0.000 1.208 137 N HN 0.211 nan 8.380 nan 0.000 0.532 138 S N -0.842 114.852 115.700 -0.010 0.000 2.359 138 S HA -0.110 4.360 4.470 0.000 0.000 0.224 138 S C 1.833 176.427 174.600 -0.010 0.000 1.035 138 S CA 1.684 59.878 58.200 -0.010 0.000 1.018 138 S CB -1.348 61.846 63.200 -0.009 0.000 0.876 138 S HN 0.746 nan 8.310 nan 0.000 0.448 139 G N 0.081 108.876 108.800 -0.009 0.000 2.418 139 G HA2 -0.149 3.811 3.960 0.000 0.000 0.217 139 G HA3 -0.149 3.811 3.960 0.000 0.000 0.217 139 G C 1.526 176.420 174.900 -0.010 0.000 1.158 139 G CA 1.488 46.583 45.100 -0.009 0.000 0.771 139 G HN 0.571 nan 8.290 nan 0.000 0.545 140 T N 1.369 115.917 114.554 -0.011 0.000 2.674 140 T HA -0.037 4.313 4.350 0.000 0.000 0.265 140 T C 2.426 177.118 174.700 -0.014 0.000 1.039 140 T CA 0.943 63.036 62.100 -0.012 0.000 1.150 140 T CB -0.298 68.562 68.868 -0.013 0.000 0.864 140 T HN 0.127 nan 8.240 nan 0.000 0.427 141 L N 0.773 121.987 121.223 -0.014 0.000 2.043 141 L HA -0.184 4.156 4.340 0.000 0.000 0.212 141 L C 3.025 179.886 176.870 -0.015 0.000 1.075 141 L CA 1.342 56.173 54.840 -0.015 0.000 0.752 141 L CB -0.679 41.371 42.059 -0.015 0.000 0.891 141 L HN 0.276 nan 8.230 nan 0.000 0.432 142 A N -0.203 122.610 122.820 -0.013 0.000 1.908 142 A HA -0.249 4.072 4.320 0.000 0.000 0.218 142 A C 2.185 179.762 177.584 -0.012 0.000 1.181 142 A CA 1.831 53.861 52.037 -0.012 0.000 0.627 142 A CB -0.702 18.292 19.000 -0.010 0.000 0.818 142 A HN 0.339 nan 8.150 nan 0.000 0.445 143 L N -0.276 120.940 121.223 -0.012 0.000 1.989 143 L HA -0.124 4.216 4.340 0.000 0.000 0.211 143 L C 2.326 179.188 176.870 -0.013 0.000 1.071 143 L CA 1.790 56.623 54.840 -0.011 0.000 0.749 143 L CB -0.566 41.487 42.059 -0.011 0.000 0.890 143 L HN 0.410 nan 8.230 nan 0.000 0.431 144 L N -1.303 119.911 121.223 -0.015 0.000 2.046 144 L HA -0.220 4.121 4.340 0.000 0.000 0.208 144 L C 2.498 179.356 176.870 -0.019 0.000 1.077 144 L CA 1.156 55.985 54.840 -0.019 0.000 0.747 144 L CB -0.598 41.449 42.059 -0.021 0.000 0.896 144 L HN 0.383 nan 8.230 nan 0.000 0.432 145 L N 0.155 121.367 121.223 -0.018 0.000 2.046 145 L HA -0.249 4.091 4.340 0.000 0.000 0.208 145 L C 1.952 178.813 176.870 -0.015 0.000 1.077 145 L CA 2.214 57.044 54.840 -0.018 0.000 0.747 145 L CB -0.492 41.558 42.059 -0.016 0.000 0.896 145 L HN 0.258 nan 8.230 nan 0.000 0.432 146 D N -1.305 119.087 120.400 -0.013 0.000 2.216 146 D HA -0.112 4.528 4.640 0.000 0.000 0.208 146 D C 1.742 178.036 176.300 -0.011 0.000 0.960 146 D CA 1.180 55.174 54.000 -0.011 0.000 0.861 146 D CB 0.168 40.962 40.800 -0.010 0.000 0.985 146 D HN 0.537 nan 8.370 nan 0.000 0.493 147 E N -0.809 119.384 120.200 -0.012 0.000 2.511 147 E HA 0.258 4.608 4.350 0.000 0.000 0.209 147 E C 0.471 177.062 176.600 -0.014 0.000 0.986 147 E CA -0.220 56.173 56.400 -0.012 0.000 0.974 147 E CB 1.340 31.034 29.700 -0.010 0.000 1.030 147 E HN 0.133 nan 8.360 nan 0.000 0.490 148 G N 0.632 109.421 108.800 -0.018 0.000 2.389 148 G HA2 0.423 4.383 3.960 0.000 0.000 0.317 148 G HA3 0.423 4.383 3.960 0.000 0.000 0.317 148 G C -0.742 174.143 174.900 -0.026 0.000 1.137 148 G CA -0.205 44.882 45.100 -0.022 0.000 0.870 148 G HN -0.002 nan 8.290 nan 0.000 0.496 149 S N -0.033 115.649 115.700 -0.030 0.000 2.556 149 S HA 0.510 4.980 4.470 0.000 0.000 0.271 149 S C -0.801 173.771 174.600 -0.046 0.000 1.135 149 S CA -0.848 57.331 58.200 -0.034 0.000 0.858 149 S CB 1.360 64.544 63.200 -0.027 0.000 1.114 149 S HN 0.484 nan 8.310 nan 0.000 0.468 150 K N 2.813 123.179 120.400 -0.057 0.000 2.285 150 K HA 0.362 4.682 4.320 0.000 0.000 0.286 150 K C -0.313 176.242 176.600 -0.074 0.000 1.072 150 K CA -0.505 55.734 56.287 -0.080 0.000 0.913 150 K CB 0.830 33.269 32.500 -0.101 0.000 1.067 150 K HN 0.512 nan 8.250 nan 0.000 0.479 151 Q N 2.632 122.385 119.800 -0.077 0.000 2.301 151 Q HA 0.344 4.684 4.340 0.000 0.000 0.267 151 Q C -0.070 175.880 176.000 -0.083 0.000 1.035 151 Q CA -0.922 54.846 55.803 -0.058 0.000 0.856 151 Q CB 2.038 30.754 28.738 -0.037 0.000 1.337 151 Q HN 0.451 nan 8.270 nan 0.000 0.450 152 L N 3.401 124.599 121.223 -0.042 0.000 2.467 152 L HA 0.165 4.505 4.340 0.000 0.000 0.270 152 L C -1.832 175.038 176.870 -0.000 0.000 1.205 152 L CA -1.485 53.339 54.840 -0.027 0.000 0.828 152 L CB 0.069 42.188 42.059 0.101 0.000 1.101 152 L HN 0.288 nan 8.230 nan 0.000 0.479 153 P HA 0.028 nan 4.420 nan 0.000 0.267 153 P C -0.838 176.519 177.300 0.096 0.000 1.205 153 P CA -0.222 62.908 63.100 0.050 0.000 0.765 153 P CB 0.995 32.751 31.700 0.093 0.000 0.828 154 Q N 1.713 121.543 119.800 0.050 0.000 2.389 154 Q HA 0.264 4.604 4.340 0.000 0.000 0.204 154 Q C 0.614 176.638 176.000 0.040 0.000 0.944 154 Q CA 0.789 56.618 55.803 0.043 0.000 0.908 154 Q CB 0.183 28.923 28.738 0.003 0.000 1.002 154 Q HN 0.615 nan 8.270 nan 0.000 0.493 155 A N 0.194 123.043 122.820 0.048 0.000 2.520 155 A HA 0.733 5.053 4.320 0.000 0.000 0.298 155 A C -1.350 176.279 177.584 0.076 0.000 1.051 155 A CA -0.611 51.457 52.037 0.052 0.000 0.690 155 A CB 1.322 20.343 19.000 0.035 0.000 1.281 155 A HN 0.161 nan 8.150 nan 0.000 0.402 156 I N 1.862 122.473 120.570 0.069 0.000 2.582 156 I HA 0.372 4.542 4.170 0.000 0.000 0.292 156 I C -0.879 175.242 176.117 0.005 0.000 1.066 156 I CA -0.471 60.885 61.300 0.093 0.000 1.053 156 I CB 2.246 40.365 38.000 0.197 0.000 1.241 156 I HN 0.540 nan 8.210 nan 0.000 0.421 157 I N 6.397 126.958 120.570 -0.015 0.000 2.291 157 I HA 0.192 4.362 4.170 0.000 0.000 0.292 157 I C 1.253 177.309 176.117 -0.102 0.000 1.064 157 I CA -0.064 61.175 61.300 -0.103 0.000 1.269 157 I CB 0.821 38.753 38.000 -0.113 0.000 1.418 157 I HN 0.596 nan 8.210 nan 0.000 0.485 158 I N 2.619 123.099 120.570 -0.150 0.000 3.728 158 I HA 0.521 4.691 4.170 0.000 0.000 0.307 158 I C 0.788 176.841 176.117 -0.106 0.000 1.276 158 I CA -0.006 61.256 61.300 -0.063 0.000 1.285 158 I CB 0.107 37.986 38.000 -0.201 0.000 1.038 158 I HN 0.558 nan 8.210 nan 0.000 0.445 159 G N 0.857 109.491 108.800 -0.276 0.000 2.342 159 G HA2 0.457 4.417 3.960 0.000 0.000 0.297 159 G HA3 0.457 4.417 3.960 0.000 0.000 0.297 159 G C -1.280 173.344 174.900 -0.459 0.000 1.313 159 G CA -0.029 44.853 45.100 -0.364 0.000 0.830 159 G HN 0.272 nan 8.290 nan 0.000 0.506 160 V N -1.961 117.664 119.914 -0.481 0.000 2.975 160 V HA 0.802 4.922 4.120 0.000 0.000 0.318 160 V C 0.520 176.482 176.094 -0.220 0.000 1.077 160 V CA -1.174 60.879 62.300 -0.412 0.000 1.000 160 V CB 1.696 33.210 31.823 -0.514 0.000 1.066 160 V HN 0.934 nan 8.190 nan 0.000 0.452 161 K N 2.010 122.335 120.400 -0.125 0.000 2.472 161 K HA 0.080 4.401 4.320 0.000 0.000 0.280 161 K C 0.102 176.644 176.600 -0.097 0.000 1.028 161 K CA 0.219 56.452 56.287 -0.090 0.000 1.045 161 K CB 0.056 32.526 32.500 -0.050 0.000 0.902 161 K HN 0.822 nan 8.250 nan 0.000 0.478 162 K N 1.369 121.713 120.400 -0.093 0.000 3.446 162 K HA -0.163 4.157 4.320 0.000 0.000 0.312 162 K C 0.839 177.386 176.600 -0.089 0.000 1.329 162 K CA 1.212 57.451 56.287 -0.080 0.000 0.935 162 K CB -2.133 30.329 32.500 -0.062 0.000 1.281 162 K HN 0.913 nan 8.250 nan 0.000 0.457 163 G N 0.132 108.855 108.800 -0.127 0.000 2.511 163 G HA2 0.244 4.204 3.960 0.000 0.000 0.217 163 G HA3 0.244 4.204 3.960 0.000 0.000 0.217 163 G C 0.956 175.798 174.900 -0.097 0.000 1.133 163 G CA 1.094 46.113 45.100 -0.135 0.000 0.792 163 G HN 1.016 nan 8.290 nan 0.000 0.539 164 G N -0.632 108.100 108.800 -0.113 0.000 2.188 164 G HA2 -0.119 3.841 3.960 0.000 0.000 0.112 164 G HA3 -0.119 3.841 3.960 0.000 0.000 0.112 164 G C 0.984 175.792 174.900 -0.154 0.000 1.048 164 G CA 0.866 45.897 45.100 -0.117 0.000 0.720 164 G HN 0.875 nan 8.290 nan 0.000 0.487 165 T N -1.424 113.036 114.554 -0.157 0.000 2.821 165 T HA -0.078 4.273 4.350 0.000 0.000 0.267 165 T C 2.163 176.761 174.700 -0.169 0.000 1.046 165 T CA 1.744 63.746 62.100 -0.163 0.000 1.139 165 T CB -0.016 68.755 68.868 -0.162 0.000 0.871 165 T HN 0.382 nan 8.240 nan 0.000 0.454 166 R N 2.214 122.612 120.500 -0.169 0.000 2.075 166 R HA 0.268 4.608 4.340 0.000 0.000 0.232 166 R C 2.583 178.729 176.300 -0.258 0.000 1.126 166 R CA 1.639 57.638 56.100 -0.167 0.000 0.963 166 R CB -1.286 28.931 30.300 -0.137 0.000 0.858 166 R HN 0.471 nan 8.270 nan 0.000 0.435 167 A N 0.789 123.396 122.820 -0.354 0.000 1.883 167 A HA -0.140 4.180 4.320 0.000 0.000 0.217 167 A C 2.078 179.143 177.584 -0.865 0.000 1.186 167 A CA 1.621 53.238 52.037 -0.700 0.000 0.624 167 A CB -0.861 17.796 19.000 -0.572 0.000 0.822 167 A HN 0.382 nan 8.150 nan 0.000 0.444 168 L N -0.803 120.169 121.223 -0.418 0.000 1.994 168 L HA -0.131 4.209 4.340 0.000 0.000 0.208 168 L C 2.263 179.056 176.870 -0.129 0.000 1.071 168 L CA 2.197 56.911 54.840 -0.209 0.000 0.745 168 L CB -0.687 41.307 42.059 -0.107 0.000 0.892 168 L HN 0.333 nan 8.230 nan 0.000 0.431 169 L N -0.380 120.762 121.223 -0.135 0.000 2.042 169 L HA -0.174 4.166 4.340 0.000 0.000 0.210 169 L C 2.473 179.327 176.870 -0.026 0.000 1.076 169 L CA 1.725 56.526 54.840 -0.066 0.000 0.749 169 L CB -0.849 41.166 42.059 -0.073 0.000 0.893 169 L HN 0.328 nan 8.230 nan 0.000 0.432 170 E N -0.679 119.480 120.200 -0.068 0.000 2.077 170 E HA -0.178 4.172 4.350 0.000 0.000 0.193 170 E C 2.208 178.950 176.600 0.236 0.000 0.989 170 E CA 1.169 57.602 56.400 0.055 0.000 0.800 170 E CB -0.403 29.337 29.700 0.068 0.000 0.746 170 E HN 0.428 nan 8.360 nan 0.000 0.452 171 F N 0.787 120.801 119.950 0.107 0.000 2.146 171 F HA -0.057 4.470 4.527 0.000 0.000 0.298 171 F C 2.439 178.277 175.800 0.064 0.000 1.096 171 F CA 0.388 58.466 58.000 0.130 0.000 1.275 171 F CB -1.209 37.950 39.000 0.266 0.000 1.008 171 F HN -0.018 nan 8.300 nan 0.000 0.480 172 L N -0.316 121.052 121.223 0.243 0.000 2.083 172 L HA -0.205 4.135 4.340 0.000 0.000 0.209 172 L C 2.483 179.415 176.870 0.104 0.000 1.083 172 L CA 1.167 56.092 54.840 0.141 0.000 0.752 172 L CB -0.500 41.606 42.059 0.077 0.000 0.899 172 L HN 0.048 nan 8.230 nan 0.000 0.433 173 R N -0.851 119.701 120.500 0.086 0.000 2.303 173 R HA -0.123 4.217 4.340 0.000 0.000 0.225 173 R C 2.050 178.377 176.300 0.045 0.000 1.114 173 R CA 0.652 56.785 56.100 0.055 0.000 1.007 173 R CB -0.319 30.003 30.300 0.037 0.000 0.861 173 R HN 0.223 nan 8.270 nan 0.000 0.471 174 V N 0.221 120.154 119.914 0.032 0.000 2.515 174 V HA -0.170 3.950 4.120 0.000 0.000 0.250 174 V C 1.307 177.371 176.094 -0.050 0.000 1.058 174 V CA 1.005 63.272 62.300 -0.055 0.000 1.064 174 V CB -0.643 31.049 31.823 -0.217 0.000 0.675 174 V HN 0.374 nan 8.190 nan 0.000 0.461 175 H N 2.481 121.501 119.070 -0.083 0.000 2.964 175 H HA 0.034 4.590 4.556 0.000 0.000 0.328 175 H C -1.321 173.988 175.328 -0.032 0.000 1.030 175 H CA -1.396 54.618 56.048 -0.057 0.000 1.445 175 H CB 1.651 31.396 29.762 -0.029 0.000 1.449 175 H HN 0.120 nan 8.280 nan 0.000 0.581 176 P HA -0.095 nan 4.420 nan 0.000 0.222 176 P C 0.295 177.689 177.300 0.158 0.000 1.147 176 P CA 0.874 64.010 63.100 0.059 0.000 0.790 176 P CB 0.536 32.220 31.700 -0.026 0.000 0.780 177 D N -0.390 120.239 120.400 0.382 0.000 2.342 177 D HA 0.127 4.767 4.640 0.000 0.000 0.221 177 D C 0.056 176.381 176.300 0.042 0.000 1.101 177 D CA 0.090 54.192 54.000 0.169 0.000 0.837 177 D CB 0.544 41.430 40.800 0.143 0.000 0.938 177 D HN 0.043 nan 8.370 nan 0.000 0.508 178 V N 1.531 121.481 119.914 0.061 0.000 2.495 178 V HA 0.444 4.564 4.120 0.000 0.000 0.298 178 V C 0.023 176.121 176.094 0.007 0.000 1.031 178 V CA -0.725 61.577 62.300 0.003 0.000 0.871 178 V CB 2.318 34.142 31.823 0.002 0.000 0.988 178 V HN -0.118 nan 8.190 nan 0.000 0.432 179 R N 3.107 123.599 120.500 -0.014 0.000 2.532 179 R HA 0.865 5.205 4.340 0.000 0.000 0.297 179 R C -0.714 175.566 176.300 -0.034 0.000 0.984 179 R CA -0.400 55.686 56.100 -0.023 0.000 0.884 179 R CB 2.116 32.398 30.300 -0.030 0.000 1.182 179 R HN 0.819 nan 8.270 nan 0.000 0.442 180 A N 2.070 124.869 122.820 -0.036 0.000 2.515 180 A HA 0.640 4.960 4.320 0.000 0.000 0.296 180 A C -0.631 176.920 177.584 -0.056 0.000 1.094 180 A CA -0.662 51.349 52.037 -0.043 0.000 0.718 180 A CB 1.616 20.599 19.000 -0.029 0.000 1.307 180 A HN 0.323 nan 8.150 nan 0.000 0.408 181 V N 1.608 121.483 119.914 -0.065 0.000 2.637 181 V HA 0.333 4.453 4.120 0.000 0.000 0.296 181 V C 1.714 177.777 176.094 -0.052 0.000 1.046 181 V CA 0.940 63.195 62.300 -0.075 0.000 1.066 181 V CB 0.988 32.758 31.823 -0.087 0.000 0.968 181 V HN 1.190 nan 8.190 nan 0.000 0.483 182 G N 3.229 111.999 108.800 -0.049 0.000 2.404 182 G HA2 0.086 4.046 3.960 0.000 0.000 0.215 182 G HA3 0.086 4.046 3.960 0.000 0.000 0.215 182 G C 0.718 175.601 174.900 -0.027 0.000 1.174 182 G CA 0.759 45.837 45.100 -0.037 0.000 0.780 182 G HN 0.952 nan 8.290 nan 0.000 0.537 183 A N -0.058 122.752 122.820 -0.018 0.000 2.271 183 A HA 0.575 4.896 4.320 0.000 0.000 0.288 183 A C -0.125 177.460 177.584 0.002 0.000 1.094 183 A CA -0.497 51.543 52.037 0.006 0.000 0.828 183 A CB 0.464 19.484 19.000 0.034 0.000 1.091 183 A HN 0.356 nan 8.150 nan 0.000 0.493 184 E N 1.099 121.302 120.200 0.006 0.000 2.129 184 E HA 0.169 4.519 4.350 0.000 0.000 0.283 184 E C -1.819 174.801 176.600 0.034 0.000 1.080 184 E CA -1.541 54.815 56.400 -0.074 0.000 0.867 184 E CB 0.649 30.228 29.700 -0.201 0.000 1.056 184 E HN 0.369 nan 8.360 nan 0.000 0.404 185 P HA -0.187 nan 4.420 nan 0.000 0.216 185 P C -0.310 177.272 177.300 0.469 0.000 1.150 185 P CA 0.928 64.211 63.100 0.305 0.000 0.837 185 P CB 0.178 32.132 31.700 0.424 0.000 0.786 186 H N -4.450 114.822 119.070 0.335 0.000 2.713 186 H HA -0.189 4.367 4.556 0.000 0.000 0.311 186 H C 0.849 176.447 175.328 0.450 0.000 1.175 186 H CA 0.581 56.843 56.048 0.357 0.000 1.143 186 H CB -1.783 28.108 29.762 0.215 0.000 1.434 186 H HN 0.211 nan 8.280 nan 0.000 0.418 187 F N 0.021 120.214 119.950 0.405 0.000 2.118 187 F HA -0.022 4.505 4.527 0.000 0.000 0.293 187 F C 1.862 177.602 175.800 -0.101 0.000 1.102 187 F CA 1.119 59.158 58.000 0.065 0.000 1.247 187 F CB -0.530 38.219 39.000 -0.419 0.000 1.017 187 F HN 0.050 nan 8.300 nan 0.000 0.475 188 F N 1.180 121.029 119.950 -0.167 0.000 2.641 188 F HA -0.054 4.473 4.527 0.000 0.000 0.298 188 F C 2.067 177.676 175.800 -0.318 0.000 1.146 188 F CA 1.084 58.774 58.000 -0.518 0.000 1.464 188 F CB -0.595 37.919 39.000 -0.810 0.000 1.101 188 F HN 0.226 nan 8.300 nan 0.000 0.585 189 D N -0.968 119.519 120.400 0.144 0.000 2.766 189 D HA 0.034 4.674 4.640 0.000 0.000 0.284 189 D C 1.898 178.252 176.300 0.089 0.000 1.050 189 D CA 0.409 54.499 54.000 0.151 0.000 0.945 189 D CB -0.426 40.584 40.800 0.351 0.000 1.272 189 D HN 0.190 nan 8.370 nan 0.000 0.482 190 R N 0.129 120.713 120.500 0.140 0.000 2.221 190 R HA 0.315 4.655 4.340 0.000 0.000 0.195 190 R C 0.759 177.061 176.300 0.003 0.000 0.956 190 R CA 0.431 56.567 56.100 0.061 0.000 1.064 190 R CB 0.581 30.915 30.300 0.057 0.000 1.049 190 R HN -0.034 nan 8.270 nan 0.000 0.534 191 S N 0.178 115.880 115.700 0.004 0.000 2.741 191 S HA 0.093 4.563 4.470 0.000 0.000 0.247 191 S C 0.138 174.632 174.600 -0.177 0.000 1.050 191 S CA -0.523 57.611 58.200 -0.110 0.000 1.025 191 S CB 0.090 63.176 63.200 -0.190 0.000 0.897 191 S HN 0.235 nan 8.310 nan 0.000 0.508 192 Y N 3.176 123.193 120.300 -0.471 0.000 2.256 192 Y HA -0.181 4.369 4.550 0.000 0.000 0.288 192 Y C 1.389 177.105 175.900 -0.307 0.000 1.155 192 Y CA 1.426 59.071 58.100 -0.758 0.000 1.203 192 Y CB -0.120 37.986 38.460 -0.590 0.000 0.980 192 Y HN 0.251 nan 8.280 nan 0.000 0.530 193 D N -0.266 120.030 120.400 -0.174 0.000 2.392 193 D HA -0.105 4.535 4.640 0.000 0.000 0.228 193 D C 1.542 177.740 176.300 -0.169 0.000 1.003 193 D CA 0.774 54.677 54.000 -0.162 0.000 0.917 193 D CB -0.039 40.702 40.800 -0.098 0.000 0.890 193 D HN 0.492 nan 8.370 nan 0.000 0.532 194 K N 0.119 120.406 120.400 -0.188 0.000 2.365 194 K HA 0.220 4.540 4.320 0.000 0.000 0.197 194 K C 1.088 177.696 176.600 0.014 0.000 1.042 194 K CA 0.365 56.514 56.287 -0.230 0.000 0.987 194 K CB 0.590 32.625 32.500 -0.776 0.000 0.779 194 K HN 0.087 nan 8.250 nan 0.000 0.484 195 G N 0.956 109.823 108.800 0.111 0.000 2.690 195 G HA2 -0.228 3.733 3.960 0.000 0.000 0.686 195 G HA3 -0.228 3.733 3.960 0.000 0.000 0.686 195 G C 0.210 175.229 174.900 0.199 0.000 1.277 195 G CA -0.795 44.375 45.100 0.116 0.000 0.799 195 G HN 0.083 nan 8.290 nan 0.000 0.613 196 L N 0.872 122.176 121.223 0.136 0.000 2.131 196 L HA -0.089 4.252 4.340 0.000 0.000 0.210 196 L C 3.289 180.175 176.870 0.027 0.000 1.092 196 L CA 2.261 57.136 54.840 0.058 0.000 0.759 196 L CB -0.686 41.462 42.059 0.148 0.000 0.903 196 L HN 0.950 nan 8.230 nan 0.000 0.435 197 A N -0.517 122.341 122.820 0.063 0.000 1.902 197 A HA -0.285 4.036 4.320 0.000 0.000 0.217 197 A C 1.981 179.592 177.584 0.044 0.000 1.181 197 A CA 1.611 53.675 52.037 0.045 0.000 0.623 197 A CB -1.004 18.032 19.000 0.060 0.000 0.818 197 A HN 0.641 nan 8.150 nan 0.000 0.443 198 W N -0.790 120.459 121.300 -0.084 0.000 2.358 198 W HA -0.215 4.445 4.660 0.000 0.000 0.303 198 W C 1.965 178.404 176.519 -0.134 0.000 1.208 198 W CA 1.932 59.229 57.345 -0.079 0.000 1.274 198 W CB -0.455 28.985 29.460 -0.034 0.000 1.138 198 W HN 0.451 nan 8.180 nan 0.000 0.515 199 Y N 1.524 121.602 120.300 -0.369 0.000 2.114 199 Y HA -0.208 4.342 4.550 0.000 0.000 0.284 199 Y C 2.841 178.445 175.900 -0.492 0.000 1.143 199 Y CA 2.703 60.371 58.100 -0.721 0.000 1.135 199 Y CB -1.131 36.574 38.460 -1.258 0.000 0.980 199 Y HN -0.018 nan 8.280 nan 0.000 0.499 200 R N 0.210 120.518 120.500 -0.320 0.000 2.117 200 R HA -0.198 4.142 4.340 0.000 0.000 0.243 200 R C 1.507 177.619 176.300 -0.313 0.000 1.143 200 R CA 2.146 58.064 56.100 -0.303 0.000 0.968 200 R CB -0.482 29.735 30.300 -0.139 0.000 0.863 200 R HN 0.326 nan 8.270 nan 0.000 0.444 201 D N 0.432 120.647 120.400 -0.308 0.000 2.263 201 D HA -0.111 4.529 4.640 0.000 0.000 0.208 201 D C 1.726 177.811 176.300 -0.357 0.000 0.971 201 D CA 0.862 54.688 54.000 -0.291 0.000 0.867 201 D CB 0.012 40.653 40.800 -0.265 0.000 0.929 201 D HN 0.315 nan 8.370 nan 0.000 0.492 202 L N -0.419 120.504 121.223 -0.501 0.000 2.395 202 L HA 0.027 4.368 4.340 0.000 0.000 0.218 202 L C 0.790 177.462 176.870 -0.329 0.000 1.130 202 L CA 0.144 54.713 54.840 -0.451 0.000 0.826 202 L CB -0.234 41.488 42.059 -0.561 0.000 0.941 202 L HN 0.009 nan 8.230 nan 0.000 0.451 203 M N 1.506 120.900 119.600 -0.343 0.000 2.248 203 M HA 0.194 4.674 4.480 0.000 0.000 0.337 203 M C -2.114 174.079 176.300 -0.179 0.000 1.121 203 M CA -2.070 53.071 55.300 -0.264 0.000 1.155 203 M CB -0.299 32.134 32.600 -0.278 0.000 1.514 203 M HN -0.213 nan 8.290 nan 0.000 0.452 204 P HA 0.207 nan 4.420 nan 0.000 0.275 204 P C -0.625 176.622 177.300 -0.088 0.000 1.228 204 P CA -0.393 62.646 63.100 -0.101 0.000 0.786 204 P CB 0.716 32.367 31.700 -0.080 0.000 0.927 205 R N 1.738 122.194 120.500 -0.073 0.000 2.370 205 R HA 0.256 4.597 4.340 0.000 0.000 0.309 205 R C 0.240 176.511 176.300 -0.048 0.000 1.059 205 R CA 0.169 56.233 56.100 -0.060 0.000 0.981 205 R CB 0.011 30.280 30.300 -0.052 0.000 0.972 205 R HN 0.583 nan 8.270 nan 0.000 0.437 206 T N 1.361 115.889 114.554 -0.043 0.000 2.950 206 T HA 0.491 4.841 4.350 0.000 0.000 0.288 206 T C 0.140 174.825 174.700 -0.024 0.000 1.035 206 T CA -0.969 61.112 62.100 -0.032 0.000 1.028 206 T CB 1.322 70.171 68.868 -0.033 0.000 1.109 206 T HN 0.349 nan 8.240 nan 0.000 0.514 207 L N 0.880 122.093 121.223 -0.017 0.000 2.352 207 L HA 0.432 4.772 4.340 0.000 0.000 0.269 207 L C 0.120 176.984 176.870 -0.009 0.000 1.034 207 L CA -1.285 53.548 54.840 -0.012 0.000 0.806 207 L CB 0.978 43.032 42.059 -0.008 0.000 1.244 207 L HN 0.699 nan 8.230 nan 0.000 0.447 208 D N 1.579 121.975 120.400 -0.008 0.000 2.493 208 D HA 0.163 4.803 4.640 0.000 0.000 0.240 208 D C 0.926 177.225 176.300 -0.002 0.000 1.142 208 D CA 1.474 55.471 54.000 -0.006 0.000 0.872 208 D CB 1.218 42.016 40.800 -0.004 0.000 1.173 208 D HN 0.850 nan 8.370 nan 0.000 0.467 209 G N 2.708 111.506 108.800 -0.003 0.000 2.284 209 G HA2 -0.237 3.723 3.960 0.000 0.000 0.216 209 G HA3 -0.237 3.723 3.960 0.000 0.000 0.216 209 G C 0.295 175.194 174.900 -0.001 0.000 1.009 209 G CA -0.412 44.689 45.100 0.001 0.000 0.625 209 G HN 0.529 nan 8.290 nan 0.000 0.501 210 Q N 0.773 120.571 119.800 -0.003 0.000 2.293 210 Q HA 0.562 4.902 4.340 0.000 0.000 0.251 210 Q C -0.051 175.935 176.000 -0.022 0.000 0.930 210 Q CA -0.316 55.483 55.803 -0.006 0.000 0.893 210 Q CB 1.439 30.175 28.738 -0.003 0.000 1.215 210 Q HN 0.295 nan 8.270 nan 0.000 0.425 211 I N 2.044 122.593 120.570 -0.034 0.000 2.353 211 I HA 0.192 4.362 4.170 0.000 0.000 0.293 211 I C 0.198 176.295 176.117 -0.034 0.000 0.992 211 I CA -0.224 61.053 61.300 -0.040 0.000 1.268 211 I CB 1.437 39.402 38.000 -0.059 0.000 1.387 211 I HN 0.530 nan 8.210 nan 0.000 0.478 212 T N 7.956 122.491 114.554 -0.032 0.000 2.767 212 T HA 0.653 5.003 4.350 0.000 0.000 0.288 212 T C 0.175 174.860 174.700 -0.024 0.000 0.963 212 T CA -0.361 61.716 62.100 -0.039 0.000 1.019 212 T CB 0.934 69.768 68.868 -0.056 0.000 0.923 212 T HN 0.390 nan 8.240 nan 0.000 0.468 213 M N 2.675 122.261 119.600 -0.024 0.000 2.658 213 M HA 0.603 5.083 4.480 0.000 0.000 0.295 213 M C -0.708 175.592 176.300 0.000 0.000 1.248 213 M CA -1.010 54.291 55.300 0.002 0.000 0.843 213 M CB 2.737 35.337 32.600 0.000 0.000 1.749 213 M HN 0.691 nan 8.290 nan 0.000 0.464 214 E N 0.542 120.768 120.200 0.043 0.000 2.412 214 E HA 0.667 5.017 4.350 0.000 0.000 0.279 214 E C -1.789 174.835 176.600 0.040 0.000 0.984 214 E CA -1.216 55.213 56.400 0.049 0.000 0.788 214 E CB 2.038 31.816 29.700 0.130 0.000 1.277 214 E HN 0.562 nan 8.360 nan 0.000 0.455 215 K N 0.392 120.775 120.400 -0.029 0.000 2.443 215 K HA 0.708 5.028 4.320 0.000 0.000 0.252 215 K C -1.372 175.080 176.600 -0.246 0.000 0.933 215 K CA -0.726 55.496 56.287 -0.108 0.000 0.792 215 K CB 2.186 34.617 32.500 -0.114 0.000 1.185 215 K HN 0.426 nan 8.250 nan 0.000 0.425 216 T N 4.451 118.742 114.554 -0.439 0.000 3.160 216 T HA 0.205 4.555 4.350 0.000 0.000 0.346 216 T C -2.354 171.997 174.700 -0.581 0.000 1.027 216 T CA -1.165 60.479 62.100 -0.759 0.000 1.287 216 T CB 1.429 69.382 68.868 -1.526 0.000 0.997 216 T HN 0.410 nan 8.240 nan 0.000 0.518 217 P HA -0.184 nan 4.420 nan 0.000 0.217 217 P C 1.758 179.026 177.300 -0.053 0.000 1.148 217 P CA 1.101 64.100 63.100 -0.168 0.000 0.834 217 P CB 0.118 31.736 31.700 -0.136 0.000 0.783 218 S N -2.705 112.974 115.700 -0.036 0.000 2.481 218 S HA -0.162 4.308 4.470 0.000 0.000 0.231 218 S C 1.895 176.655 174.600 0.266 0.000 0.996 218 S CA 0.495 58.766 58.200 0.119 0.000 0.942 218 S CB -1.661 61.662 63.200 0.205 0.000 0.768 218 S HN 0.266 nan 8.310 nan 0.000 0.520 219 Y N 0.239 120.643 120.300 0.174 0.000 2.165 219 Y HA -0.192 4.358 4.550 0.000 0.000 0.286 219 Y C 2.269 178.423 175.900 0.423 0.000 1.155 219 Y CA 0.992 59.255 58.100 0.271 0.000 1.164 219 Y CB -0.485 38.150 38.460 0.292 0.000 0.978 219 Y HN 0.329 nan 8.280 nan 0.000 0.513 220 F N 0.813 120.967 119.950 0.340 0.000 2.147 220 F HA -0.246 4.281 4.527 0.000 0.000 0.301 220 F C 1.913 177.883 175.800 0.284 0.000 1.084 220 F CA 1.711 59.886 58.000 0.292 0.000 1.268 220 F CB -0.358 38.621 39.000 -0.035 0.000 1.009 220 F HN -0.084 nan 8.300 nan 0.000 0.486 221 V N -2.902 117.049 119.914 0.060 0.000 3.271 221 V HA 0.323 4.443 4.120 0.000 0.000 0.327 221 V C 0.218 176.256 176.094 -0.094 0.000 1.389 221 V CA 0.054 62.235 62.300 -0.200 0.000 1.156 221 V CB -0.746 30.920 31.823 -0.262 0.000 1.103 221 V HN 0.083 nan 8.190 nan 0.000 0.453 222 T N 1.920 116.458 114.554 -0.028 0.000 2.728 222 T HA 0.511 4.861 4.350 0.000 0.000 0.296 222 T C 1.586 176.142 174.700 -0.240 0.000 0.940 222 T CA 0.448 62.514 62.100 -0.058 0.000 1.013 222 T CB 1.515 70.420 68.868 0.063 0.000 0.912 222 T HN 0.651 nan 8.240 nan 0.000 0.484 223 R N 3.401 123.777 120.500 -0.206 0.000 2.112 223 R HA -0.184 4.156 4.340 0.000 0.000 0.242 223 R C 1.794 178.001 176.300 -0.156 0.000 1.137 223 R CA 2.273 58.253 56.100 -0.200 0.000 0.944 223 R CB -1.354 28.919 30.300 -0.046 0.000 0.857 223 R HN 0.782 nan 8.270 nan 0.000 0.435 224 E N -0.022 120.075 120.200 -0.172 0.000 2.489 224 E HA 0.348 4.698 4.350 0.000 0.000 0.193 224 E C 2.154 178.549 176.600 -0.342 0.000 1.057 224 E CA 0.597 56.862 56.400 -0.225 0.000 0.866 224 E CB 0.116 29.672 29.700 -0.239 0.000 0.916 224 E HN 0.652 nan 8.360 nan 0.000 0.500 225 A N 2.104 124.710 122.820 -0.356 0.000 1.865 225 A HA -0.117 4.203 4.320 0.000 0.000 0.217 225 A C -0.223 177.023 177.584 -0.564 0.000 1.191 225 A CA 1.331 53.116 52.037 -0.420 0.000 0.623 225 A CB -1.503 17.341 19.000 -0.260 0.000 0.826 225 A HN 0.165 nan 8.150 nan 0.000 0.444 226 P HA -0.163 nan 4.420 nan 0.000 0.215 226 P C 1.773 178.773 177.300 -0.500 0.000 1.157 226 P CA 2.122 64.826 63.100 -0.660 0.000 0.874 226 P CB -0.127 31.192 31.700 -0.635 0.000 0.790 227 A N -0.279 122.070 122.820 -0.785 0.000 1.877 227 A HA -0.210 4.110 4.320 0.000 0.000 0.216 227 A C 2.249 179.610 177.584 -0.372 0.000 1.186 227 A CA 1.577 53.161 52.037 -0.754 0.000 0.620 227 A CB -1.083 17.575 19.000 -0.569 0.000 0.822 227 A HN 0.054 nan 8.150 nan 0.000 0.443 228 R N -0.467 119.820 120.500 -0.355 0.000 2.081 228 R HA -0.040 4.300 4.340 0.000 0.000 0.235 228 R C 2.010 178.242 176.300 -0.114 0.000 1.131 228 R CA 1.640 57.608 56.100 -0.220 0.000 0.960 228 R CB -0.499 29.538 30.300 -0.439 0.000 0.856 228 R HN 0.575 nan 8.270 nan 0.000 0.436 229 I N -0.006 120.307 120.570 -0.429 0.000 2.226 229 I HA -0.276 3.894 4.170 0.000 0.000 0.245 229 I C 2.586 178.753 176.117 0.084 0.000 1.100 229 I CA 1.170 62.225 61.300 -0.409 0.000 1.374 229 I CB -0.381 37.385 38.000 -0.390 0.000 1.057 229 I HN 0.180 nan 8.210 nan 0.000 0.413 230 S N 0.704 116.454 115.700 0.083 0.000 2.399 230 S HA -0.167 4.303 4.470 0.000 0.000 0.231 230 S C 2.172 176.760 174.600 -0.019 0.000 1.022 230 S CA 1.379 59.520 58.200 -0.098 0.000 0.983 230 S CB -0.169 62.772 63.200 -0.431 0.000 0.803 230 S HN 0.473 nan 8.310 nan 0.000 0.480 231 A N 1.363 124.190 122.820 0.011 0.000 1.969 231 A HA 0.023 4.343 4.320 0.000 0.000 0.218 231 A C 2.221 179.897 177.584 0.153 0.000 1.169 231 A CA 1.570 53.653 52.037 0.076 0.000 0.635 231 A CB -0.649 18.415 19.000 0.106 0.000 0.810 231 A HN 0.701 nan 8.150 nan 0.000 0.445 232 M N -1.574 118.162 119.600 0.227 0.000 2.099 232 M HA -0.016 4.465 4.480 0.000 0.000 0.262 232 M C 0.381 176.804 176.300 0.205 0.000 1.067 232 M CA 1.795 57.267 55.300 0.286 0.000 1.124 232 M CB 0.188 33.055 32.600 0.445 0.000 1.353 232 M HN 0.350 nan 8.290 nan 0.000 0.410 233 S N -1.198 114.611 115.700 0.182 0.000 2.590 233 S HA 0.432 4.902 4.470 0.000 0.000 0.286 233 S C 0.035 174.723 174.600 0.148 0.000 1.147 233 S CA -0.008 58.280 58.200 0.147 0.000 0.963 233 S CB 1.309 64.603 63.200 0.157 0.000 1.124 233 S HN 0.323 nan 8.310 nan 0.000 0.458 234 K N 1.991 122.437 120.400 0.076 0.000 2.362 234 K HA 0.015 4.335 4.320 0.000 0.000 0.200 234 K C 0.755 177.433 176.600 0.129 0.000 1.046 234 K CA 1.751 58.050 56.287 0.021 0.000 0.952 234 K CB -0.539 31.944 32.500 -0.029 0.000 0.753 234 K HN 0.781 nan 8.250 nan 0.000 0.466 235 D N 0.358 120.846 120.400 0.145 0.000 2.340 235 D HA 0.023 4.663 4.640 0.000 0.000 0.217 235 D C -0.281 176.121 176.300 0.169 0.000 1.081 235 D CA 0.179 54.264 54.000 0.143 0.000 0.842 235 D CB 0.172 41.021 40.800 0.081 0.000 0.934 235 D HN 0.299 nan 8.370 nan 0.000 0.511 236 T N 1.778 116.481 114.554 0.250 0.000 2.902 236 T HA 0.034 4.384 4.350 0.000 0.000 0.301 236 T C 0.670 175.451 174.700 0.135 0.000 1.012 236 T CA 0.249 62.466 62.100 0.196 0.000 1.151 236 T CB 1.199 70.208 68.868 0.236 0.000 0.946 236 T HN -0.083 nan 8.240 nan 0.000 0.542 237 K N 2.755 123.186 120.400 0.052 0.000 2.174 237 K HA 0.495 4.816 4.320 0.000 0.000 0.275 237 K C -0.482 176.149 176.600 0.051 0.000 1.015 237 K CA -0.503 55.812 56.287 0.046 0.000 0.933 237 K CB 0.866 33.306 32.500 -0.100 0.000 1.025 237 K HN 0.450 nan 8.250 nan 0.000 0.463 238 L N 4.480 125.729 121.223 0.043 0.000 2.362 238 L HA 0.548 4.888 4.340 0.000 0.000 0.275 238 L C -0.465 176.265 176.870 -0.233 0.000 0.998 238 L CA -0.794 53.947 54.840 -0.165 0.000 0.820 238 L CB 1.368 43.179 42.059 -0.413 0.000 1.270 238 L HN 0.460 nan 8.230 nan 0.000 0.415 239 I N 3.238 123.650 120.570 -0.263 0.000 2.433 239 I HA 0.486 4.656 4.170 0.000 0.000 0.292 239 I C -0.714 175.147 176.117 -0.425 0.000 1.001 239 I CA -0.892 60.181 61.300 -0.379 0.000 1.119 239 I CB 2.389 40.255 38.000 -0.224 0.000 1.289 239 I HN 0.212 nan 8.210 nan 0.000 0.438 240 V N 6.822 126.421 119.914 -0.526 0.000 2.407 240 V HA 0.288 4.408 4.120 0.000 0.000 0.291 240 V C -0.123 175.755 176.094 -0.361 0.000 1.018 240 V CA -0.725 61.273 62.300 -0.502 0.000 0.842 240 V CB 1.907 33.404 31.823 -0.543 0.000 0.996 240 V HN 0.387 nan 8.190 nan 0.000 0.426 241 V N 6.383 126.096 119.914 -0.336 0.000 2.368 241 V HA 0.352 4.473 4.120 0.000 0.000 0.266 241 V C 0.284 176.195 176.094 -0.306 0.000 1.045 241 V CA -0.327 61.835 62.300 -0.230 0.000 0.899 241 V CB 1.291 33.006 31.823 -0.180 0.000 1.006 241 V HN 0.730 nan 8.190 nan 0.000 0.470 242 V N 3.413 123.173 119.914 -0.256 0.000 2.966 242 V HA 0.825 4.945 4.120 0.000 0.000 0.317 242 V C -0.209 175.838 176.094 -0.080 0.000 1.070 242 V CA -0.894 61.179 62.300 -0.379 0.000 1.008 242 V CB 1.763 33.304 31.823 -0.469 0.000 1.070 242 V HN 0.922 nan 8.190 nan 0.000 0.457 243 R N 0.833 121.246 120.500 -0.145 0.000 2.680 243 R HA 0.287 4.627 4.340 0.000 0.000 0.269 243 R C -1.233 174.591 176.300 -0.793 0.000 1.026 243 R CA -0.654 55.349 56.100 -0.161 0.000 0.889 243 R CB 1.814 32.043 30.300 -0.118 0.000 1.241 243 R HN 0.973 nan 8.270 nan 0.000 0.463 244 D N 3.941 123.696 120.400 -1.075 0.000 2.662 244 D HA -0.040 4.600 4.640 0.000 0.000 0.237 244 D C -1.593 174.158 176.300 -0.914 0.000 1.154 244 D CA -0.960 52.148 54.000 -1.486 0.000 0.861 244 D CB 1.281 41.729 40.800 -0.587 0.000 1.146 244 D HN 0.297 nan 8.370 nan 0.000 0.518 245 P HA -0.186 nan 4.420 nan 0.000 0.217 245 P C 1.533 178.444 177.300 -0.648 0.000 1.148 245 P CA 0.617 63.056 63.100 -1.102 0.000 0.834 245 P CB 0.307 30.808 31.700 -1.998 0.000 0.783 246 V N -0.271 119.417 119.914 -0.376 0.000 2.307 246 V HA -0.231 3.889 4.120 0.000 0.000 0.245 246 V C 2.585 178.636 176.094 -0.071 0.000 1.045 246 V CA 2.660 64.931 62.300 -0.048 0.000 1.024 246 V CB -1.998 29.859 31.823 0.057 0.000 0.651 246 V HN 0.293 nan 8.190 nan 0.000 0.449 247 T N -1.491 113.001 114.554 -0.103 0.000 2.951 247 T HA -0.198 4.152 4.350 0.000 0.000 0.268 247 T C 1.984 176.658 174.700 -0.044 0.000 1.073 247 T CA 1.162 63.250 62.100 -0.019 0.000 1.134 247 T CB -0.311 68.578 68.868 0.035 0.000 0.884 247 T HN 0.344 nan 8.240 nan 0.000 0.479 248 R N 1.198 121.615 120.500 -0.138 0.000 2.075 248 R HA 0.082 4.422 4.340 0.000 0.000 0.232 248 R C 2.693 178.922 176.300 -0.118 0.000 1.126 248 R CA 1.374 57.398 56.100 -0.127 0.000 0.963 248 R CB -0.833 29.363 30.300 -0.174 0.000 0.858 248 R HN 0.505 nan 8.270 nan 0.000 0.435 249 A N 1.261 124.014 122.820 -0.112 0.000 1.902 249 A HA -0.134 4.186 4.320 0.000 0.000 0.217 249 A C 2.200 179.796 177.584 0.020 0.000 1.181 249 A CA 1.358 53.371 52.037 -0.040 0.000 0.623 249 A CB -0.484 18.575 19.000 0.098 0.000 0.818 249 A HN 0.340 nan 8.150 nan 0.000 0.443 250 I N -0.731 119.746 120.570 -0.155 0.000 2.315 250 I HA -0.188 3.982 4.170 0.000 0.000 0.248 250 I C 2.794 178.657 176.117 -0.423 0.000 1.117 250 I CA 1.370 62.408 61.300 -0.438 0.000 1.404 250 I CB -0.222 37.422 38.000 -0.594 0.000 1.071 250 I HN 0.417 nan 8.210 nan 0.000 0.419 251 S N 0.484 115.945 115.700 -0.399 0.000 2.368 251 S HA -0.242 4.228 4.470 0.000 0.000 0.224 251 S C 1.945 176.467 174.600 -0.129 0.000 1.029 251 S CA 1.751 59.764 58.200 -0.311 0.000 0.988 251 S CB -0.264 62.913 63.200 -0.038 0.000 0.838 251 S HN 0.416 nan 8.310 nan 0.000 0.462 252 D N -0.272 120.083 120.400 -0.076 0.000 2.092 252 D HA -0.165 4.475 4.640 0.000 0.000 0.193 252 D C 1.817 178.139 176.300 0.037 0.000 0.994 252 D CA 1.468 55.445 54.000 -0.038 0.000 0.828 252 D CB -0.563 40.187 40.800 -0.084 0.000 0.963 252 D HN 0.585 nan 8.370 nan 0.000 0.450 253 Y N 1.309 121.619 120.300 0.017 0.000 2.128 253 Y HA -0.233 4.317 4.550 0.000 0.000 0.284 253 Y C 2.424 178.376 175.900 0.087 0.000 1.154 253 Y CA 2.513 60.725 58.100 0.188 0.000 1.149 253 Y CB -0.759 37.964 38.460 0.439 0.000 0.976 253 Y HN -0.064 nan 8.280 nan 0.000 0.505 254 T N 0.479 114.995 114.554 -0.062 0.000 2.699 254 T HA -0.321 4.029 4.350 0.000 0.000 0.268 254 T C 1.794 176.404 174.700 -0.150 0.000 1.036 254 T CA 1.864 63.874 62.100 -0.149 0.000 1.147 254 T CB -0.377 68.430 68.868 -0.102 0.000 0.862 254 T HN 0.537 nan 8.240 nan 0.000 0.446 255 Q N 0.214 119.956 119.800 -0.098 0.000 2.050 255 Q HA -0.132 4.209 4.340 0.000 0.000 0.202 255 Q C 2.282 178.232 176.000 -0.083 0.000 0.980 255 Q CA 1.664 57.425 55.803 -0.069 0.000 0.840 255 Q CB -0.218 28.493 28.738 -0.044 0.000 0.898 255 Q HN 0.431 nan 8.270 nan 0.000 0.424 256 T N 1.371 115.869 114.554 -0.093 0.000 2.788 256 T HA -0.141 4.209 4.350 0.000 0.000 0.268 256 T C 1.653 176.268 174.700 -0.141 0.000 1.044 256 T CA 1.068 63.123 62.100 -0.075 0.000 1.139 256 T CB -0.230 68.638 68.868 0.002 0.000 0.867 256 T HN 0.220 nan 8.240 nan 0.000 0.454 257 L N 2.030 123.077 121.223 -0.292 0.000 2.083 257 L HA -0.070 4.270 4.340 0.000 0.000 0.209 257 L C 2.567 179.355 176.870 -0.138 0.000 1.083 257 L CA 1.979 56.645 54.840 -0.289 0.000 0.752 257 L CB -0.852 40.928 42.059 -0.465 0.000 0.899 257 L HN 0.336 nan 8.230 nan 0.000 0.433 258 S N -1.623 114.012 115.700 -0.110 0.000 2.447 258 S HA -0.158 4.312 4.470 0.000 0.000 0.233 258 S C 1.906 176.480 174.600 -0.042 0.000 1.006 258 S CA 1.000 59.164 58.200 -0.058 0.000 0.957 258 S CB -0.382 62.792 63.200 -0.044 0.000 0.773 258 S HN 0.569 nan 8.310 nan 0.000 0.507 259 K N 0.529 120.901 120.400 -0.046 0.000 2.168 259 K HA 0.211 4.531 4.320 0.000 0.000 0.201 259 K C 0.555 177.140 176.600 -0.025 0.000 1.049 259 K CA 0.444 56.714 56.287 -0.028 0.000 0.974 259 K CB 0.170 32.657 32.500 -0.022 0.000 0.792 259 K HN 0.228 nan 8.250 nan 0.000 0.463 260 R N 1.681 122.161 120.500 -0.034 0.000 2.494 260 R HA 0.151 4.491 4.340 0.000 0.000 0.284 260 R C -2.234 174.046 176.300 -0.034 0.000 1.525 260 R CA -1.282 54.804 56.100 -0.024 0.000 1.460 260 R CB 1.176 31.468 30.300 -0.013 0.000 1.134 260 R HN 0.027 nan 8.270 nan 0.000 0.592 261 P HA -0.131 nan 4.420 nan 0.000 0.225 261 P C -0.208 177.089 177.300 -0.005 0.000 1.148 261 P CA 1.074 64.162 63.100 -0.021 0.000 0.779 261 P CB 0.429 32.123 31.700 -0.011 0.000 0.780 262 D N 0.320 120.720 120.400 -0.001 0.000 2.388 262 D HA 0.139 4.779 4.640 0.000 0.000 0.221 262 D C 1.186 177.494 176.300 0.013 0.000 1.133 262 D CA -0.171 53.834 54.000 0.008 0.000 0.831 262 D CB 0.116 40.919 40.800 0.004 0.000 0.962 262 D HN 0.370 nan 8.370 nan 0.000 0.502 263 I N -1.200 119.380 120.570 0.018 0.000 3.079 263 I HA 0.356 4.526 4.170 0.000 0.000 0.295 263 I C -1.837 174.319 176.117 0.064 0.000 1.094 263 I CA -1.673 59.645 61.300 0.031 0.000 1.295 263 I CB -0.188 37.837 38.000 0.042 0.000 1.443 263 I HN -0.298 nan 8.210 nan 0.000 0.607 264 P HA 0.094 nan 4.420 nan 0.000 0.274 264 P C -0.244 177.128 177.300 0.121 0.000 1.260 264 P CA -0.227 62.892 63.100 0.031 0.000 0.793 264 P CB 0.172 31.837 31.700 -0.058 0.000 1.048 265 T N -2.762 111.831 114.554 0.065 0.000 2.813 265 T HA 0.061 4.411 4.350 0.000 0.000 0.297 265 T C 1.001 175.604 174.700 -0.161 0.000 1.036 265 T CA -0.371 61.776 62.100 0.078 0.000 1.044 265 T CB 0.021 68.918 68.868 0.049 0.000 0.993 265 T HN 0.294 nan 8.240 nan 0.000 0.535 266 F N 1.419 121.010 119.950 -0.598 0.000 2.134 266 F HA -0.009 4.518 4.527 0.000 0.000 0.299 266 F C 2.258 177.861 175.800 -0.328 0.000 1.097 266 F CA 1.715 59.227 58.000 -0.812 0.000 1.264 266 F CB -0.489 38.032 39.000 -0.797 0.000 1.001 266 F HN 0.705 nan 8.300 nan 0.000 0.479 267 E N -0.304 119.858 120.200 -0.063 0.000 2.118 267 E HA -0.208 4.142 4.350 0.000 0.000 0.195 267 E C 2.459 179.023 176.600 -0.060 0.000 0.992 267 E CA 1.450 57.851 56.400 0.002 0.000 0.804 267 E CB -0.624 29.145 29.700 0.115 0.000 0.741 267 E HN 0.352 nan 8.360 nan 0.000 0.458 268 S N -0.190 115.432 115.700 -0.130 0.000 2.355 268 S HA -0.076 4.394 4.470 0.000 0.000 0.222 268 S C 1.822 176.244 174.600 -0.297 0.000 1.031 268 S CA 0.835 58.949 58.200 -0.143 0.000 0.993 268 S CB -0.199 62.926 63.200 -0.125 0.000 0.859 268 S HN 0.198 nan 8.310 nan 0.000 0.453 269 L N 0.856 121.747 121.223 -0.553 0.000 2.201 269 L HA -0.055 4.285 4.340 0.000 0.000 0.212 269 L C 2.669 179.002 176.870 -0.895 0.000 1.105 269 L CA 1.245 55.507 54.840 -0.963 0.000 0.775 269 L CB -0.915 40.115 42.059 -1.715 0.000 0.913 269 L HN 0.352 nan 8.230 nan 0.000 0.440 270 T N -0.451 113.666 114.554 -0.728 0.000 2.746 270 T HA -0.090 4.260 4.350 0.000 0.000 0.267 270 T C 0.412 174.683 174.700 -0.714 0.000 1.039 270 T CA 1.084 62.777 62.100 -0.678 0.000 1.142 270 T CB -0.176 68.122 68.868 -0.950 0.000 0.866 270 T HN -0.052 nan 8.240 nan 0.000 0.444 271 F N 0.718 120.520 119.950 -0.247 0.000 2.422 271 F HA 0.457 4.985 4.527 0.000 0.000 0.333 271 F C 1.177 176.877 175.800 -0.166 0.000 1.095 271 F CA -1.089 56.801 58.000 -0.183 0.000 1.038 271 F CB 1.518 40.432 39.000 -0.143 0.000 1.156 271 F HN -0.275 nan 8.300 nan 0.000 0.483 272 K N 0.847 121.285 120.400 0.063 0.000 2.211 272 K HA 0.065 4.385 4.320 0.000 0.000 0.201 272 K C -0.173 176.444 176.600 0.028 0.000 1.052 272 K CA 0.626 56.916 56.287 0.004 0.000 0.973 272 K CB 0.190 32.684 32.500 -0.011 0.000 0.766 272 K HN 0.673 nan 8.250 nan 0.000 0.466 273 N N 0.126 118.871 118.700 0.075 0.000 2.594 273 N HA 0.105 4.845 4.740 0.000 0.000 0.280 273 N C -0.118 175.364 175.510 -0.048 0.000 1.156 273 N CA -0.335 52.722 53.050 0.012 0.000 0.831 273 N CB 1.194 39.680 38.487 -0.003 0.000 1.379 273 N HN -0.116 nan 8.380 nan 0.000 0.536 274 R N 1.159 121.560 120.500 -0.164 0.000 2.097 274 R HA -0.091 4.249 4.340 0.000 0.000 0.236 274 R C 1.720 177.733 176.300 -0.479 0.000 1.135 274 R CA 2.584 58.363 56.100 -0.534 0.000 0.934 274 R CB -0.956 29.108 30.300 -0.394 0.000 0.846 274 R HN 0.566 nan 8.270 nan 0.000 0.431 275 T N -0.995 113.407 114.554 -0.254 0.000 2.867 275 T HA 0.028 4.378 4.350 0.000 0.000 0.268 275 T C 1.532 176.151 174.700 -0.135 0.000 1.057 275 T CA 1.252 63.242 62.100 -0.183 0.000 1.136 275 T CB -0.342 68.456 68.868 -0.117 0.000 0.874 275 T HN 0.412 nan 8.240 nan 0.000 0.466 276 A N -0.204 122.554 122.820 -0.103 0.000 2.167 276 A HA 0.464 4.784 4.320 0.000 0.000 0.214 276 A C 1.964 179.526 177.584 -0.036 0.000 1.151 276 A CA 1.105 53.111 52.037 -0.050 0.000 0.735 276 A CB -0.955 18.032 19.000 -0.023 0.000 0.802 276 A HN 1.153 nan 8.150 nan 0.000 0.467 277 G N -1.107 107.637 108.800 -0.093 0.000 2.153 277 G HA2 -0.222 3.738 3.960 0.000 0.000 0.252 277 G HA3 -0.222 3.738 3.960 0.000 0.000 0.252 277 G C 0.052 175.077 174.900 0.208 0.000 0.994 277 G CA 0.295 45.391 45.100 -0.007 0.000 0.698 277 G HN 0.475 nan 8.290 nan 0.000 0.521 278 L N 1.012 122.332 121.223 0.162 0.000 2.325 278 L HA 0.394 4.734 4.340 0.000 0.000 0.284 278 L C 1.199 178.168 176.870 0.164 0.000 1.089 278 L CA -0.505 54.416 54.840 0.136 0.000 0.836 278 L CB 0.454 42.552 42.059 0.065 0.000 1.184 278 L HN 0.119 nan 8.230 nan 0.000 0.444 279 I N 2.432 123.000 120.570 -0.004 0.000 2.638 279 I HA 0.020 4.191 4.170 0.000 0.000 0.286 279 I C 0.467 176.432 176.117 -0.253 0.000 1.088 279 I CA -0.087 61.036 61.300 -0.295 0.000 1.397 279 I CB 0.835 38.444 38.000 -0.651 0.000 1.414 279 I HN 0.518 nan 8.210 nan 0.000 0.566 280 D N 3.857 124.103 120.400 -0.258 0.000 2.468 280 D HA 0.052 4.692 4.640 0.000 0.000 0.218 280 D C 1.167 177.386 176.300 -0.135 0.000 1.155 280 D CA -0.375 53.539 54.000 -0.143 0.000 0.924 280 D CB 0.734 41.472 40.800 -0.103 0.000 1.029 280 D HN 0.636 nan 8.370 nan 0.000 0.515 281 T N -0.524 113.940 114.554 -0.150 0.000 3.113 281 T HA -0.117 4.233 4.350 0.000 0.000 0.263 281 T C 1.621 176.310 174.700 -0.017 0.000 1.143 281 T CA 0.822 62.847 62.100 -0.124 0.000 1.090 281 T CB -0.202 68.626 68.868 -0.066 0.000 0.922 281 T HN 0.222 nan 8.240 nan 0.000 0.521 282 S N -1.040 114.672 115.700 0.020 0.000 2.527 282 S HA 0.071 4.541 4.470 0.000 0.000 0.222 282 S C 0.362 175.041 174.600 0.131 0.000 0.985 282 S CA -0.828 57.406 58.200 0.057 0.000 0.921 282 S CB -0.722 62.504 63.200 0.042 0.000 0.772 282 S HN 0.671 nan 8.310 nan 0.000 0.529 283 W N 4.540 125.790 121.300 -0.085 0.000 2.368 283 W HA 0.451 5.111 4.660 0.000 0.000 0.316 283 W C 1.386 177.882 176.519 -0.038 0.000 1.375 283 W CA -0.779 56.522 57.345 -0.072 0.000 1.261 283 W CB 0.427 29.812 29.460 -0.126 0.000 1.298 283 W HN 0.303 nan 8.180 nan 0.000 0.539 284 S N 4.332 120.010 115.700 -0.037 0.000 2.389 284 S HA -0.348 4.122 4.470 0.000 0.000 0.231 284 S C 1.941 176.288 174.600 -0.422 0.000 1.052 284 S CA 1.806 59.901 58.200 -0.176 0.000 1.053 284 S CB -0.860 62.295 63.200 -0.074 0.000 0.886 284 S HN 0.749 nan 8.310 nan 0.000 0.456 285 A N 1.726 123.932 122.820 -1.024 0.000 1.940 285 A HA 0.030 4.351 4.320 0.000 0.000 0.219 285 A C 2.258 179.484 177.584 -0.597 0.000 1.176 285 A CA 1.626 53.068 52.037 -0.993 0.000 0.631 285 A CB -0.591 17.298 19.000 -1.852 0.000 0.814 285 A HN 0.566 nan 8.150 nan 0.000 0.446 286 I N -0.910 119.342 120.570 -0.530 0.000 2.339 286 I HA -0.128 4.042 4.170 0.000 0.000 0.245 286 I C 2.554 178.667 176.117 -0.007 0.000 1.096 286 I CA 1.546 62.746 61.300 -0.168 0.000 1.408 286 I CB -1.483 36.377 38.000 -0.234 0.000 1.092 286 I HN 0.423 nan 8.210 nan 0.000 0.423 287 Q N 1.730 121.500 119.800 -0.050 0.000 2.077 287 Q HA -0.194 4.146 4.340 0.000 0.000 0.206 287 Q C 2.148 178.262 176.000 0.190 0.000 0.989 287 Q CA 2.000 57.837 55.803 0.057 0.000 0.853 287 Q CB -0.531 28.238 28.738 0.053 0.000 0.907 287 Q HN 0.517 nan 8.270 nan 0.000 0.418 288 I N -0.324 120.306 120.570 0.099 0.000 2.264 288 I HA -0.227 3.943 4.170 0.000 0.000 0.248 288 I C 2.007 178.250 176.117 0.209 0.000 1.111 288 I CA 1.226 62.609 61.300 0.138 0.000 1.382 288 I CB -0.577 37.437 38.000 0.023 0.000 1.060 288 I HN 0.407 nan 8.210 nan 0.000 0.418 289 G N 0.918 109.712 108.800 -0.011 0.000 2.776 289 G HA2 0.002 3.962 3.960 0.000 0.000 0.209 289 G HA3 0.002 3.962 3.960 0.000 0.000 0.209 289 G C 0.960 175.462 174.900 -0.663 0.000 1.145 289 G CA -0.127 44.675 45.100 -0.497 0.000 0.791 289 G HN 0.359 nan 8.290 nan 0.000 0.530 290 I N 1.543 122.037 120.570 -0.126 0.000 2.212 290 I HA 0.138 4.308 4.170 0.000 0.000 0.285 290 I C 0.918 177.000 176.117 -0.058 0.000 1.116 290 I CA -0.444 60.706 61.300 -0.250 0.000 1.644 290 I CB -0.293 37.446 38.000 -0.436 0.000 1.485 290 I HN 0.201 nan 8.210 nan 0.000 0.728 291 Y N 2.479 122.772 120.300 -0.012 0.000 2.151 291 Y HA -0.355 4.195 4.550 0.000 0.000 0.284 291 Y C 2.667 178.688 175.900 0.201 0.000 1.166 291 Y CA 0.728 58.867 58.100 0.066 0.000 1.163 291 Y CB -0.269 37.799 38.460 -0.654 0.000 0.974 291 Y HN 0.602 nan 8.280 nan 0.000 0.511 292 A N 0.671 123.687 122.820 0.327 0.000 1.892 292 A HA -0.260 4.060 4.320 0.000 0.000 0.218 292 A C 2.135 179.855 177.584 0.228 0.000 1.188 292 A CA 2.143 54.403 52.037 0.372 0.000 0.631 292 A CB -0.577 18.623 19.000 0.333 0.000 0.822 292 A HN 0.436 nan 8.150 nan 0.000 0.447 293 K N -1.442 118.986 120.400 0.047 0.000 2.057 293 K HA -0.117 4.203 4.320 0.000 0.000 0.206 293 K C 2.012 178.587 176.600 -0.041 0.000 1.050 293 K CA 1.324 57.577 56.287 -0.057 0.000 0.935 293 K CB -0.327 32.026 32.500 -0.246 0.000 0.715 293 K HN 0.618 nan 8.250 nan 0.000 0.439 294 H N 0.571 119.692 119.070 0.085 0.000 2.389 294 H HA -0.096 4.461 4.556 0.000 0.000 0.299 294 H C 2.125 177.548 175.328 0.158 0.000 1.081 294 H CA 0.933 56.952 56.048 -0.048 0.000 1.345 294 H CB -0.241 29.249 29.762 -0.454 0.000 1.393 294 H HN 0.058 nan 8.280 nan 0.000 0.520 295 L N 1.772 123.246 121.223 0.419 0.000 2.083 295 L HA -0.137 4.203 4.340 0.000 0.000 0.209 295 L C 2.049 179.189 176.870 0.449 0.000 1.083 295 L CA 1.551 56.719 54.840 0.546 0.000 0.752 295 L CB -0.486 41.912 42.059 0.566 0.000 0.899 295 L HN 0.151 nan 8.230 nan 0.000 0.433 296 E N -1.478 118.907 120.200 0.309 0.000 2.118 296 E HA -0.278 4.073 4.350 0.000 0.000 0.195 296 E C 2.043 178.765 176.600 0.203 0.000 0.992 296 E CA 1.117 57.648 56.400 0.217 0.000 0.804 296 E CB -0.324 29.458 29.700 0.138 0.000 0.741 296 E HN 0.621 nan 8.360 nan 0.000 0.458 297 H N -0.416 118.722 119.070 0.114 0.000 2.353 297 H HA -0.153 4.403 4.556 0.000 0.000 0.300 297 H C 1.607 176.942 175.328 0.013 0.000 1.090 297 H CA 1.585 57.636 56.048 0.004 0.000 1.327 297 H CB -0.194 29.518 29.762 -0.084 0.000 1.383 297 H HN 0.244 nan 8.280 nan 0.000 0.508 298 W N 0.961 122.481 121.300 0.366 0.000 2.381 298 W HA -0.036 4.624 4.660 0.000 0.000 0.301 298 W C 2.746 179.495 176.519 0.384 0.000 1.205 298 W CA 0.424 58.007 57.345 0.398 0.000 1.285 298 W CB -0.523 29.122 29.460 0.309 0.000 1.133 298 W HN 0.082 nan 8.180 nan 0.000 0.521 299 L N 0.417 121.926 121.223 0.476 0.000 2.549 299 L HA -0.101 4.239 4.340 0.000 0.000 0.229 299 L C 2.089 179.048 176.870 0.149 0.000 1.158 299 L CA 0.898 55.934 54.840 0.326 0.000 0.842 299 L CB -0.597 41.618 42.059 0.260 0.000 0.952 299 L HN 0.013 nan 8.230 nan 0.000 0.452 300 R N -1.162 119.353 120.500 0.025 0.000 2.299 300 R HA 0.014 4.354 4.340 0.000 0.000 0.197 300 R C 0.939 176.936 176.300 -0.504 0.000 0.971 300 R CA 0.508 56.449 56.100 -0.265 0.000 1.030 300 R CB 0.151 30.189 30.300 -0.437 0.000 0.932 300 R HN 0.506 nan 8.270 nan 0.000 0.477 301 H N -2.235 116.852 119.070 0.027 0.000 3.622 301 H HA 0.213 4.769 4.556 0.000 0.000 0.259 301 H C -0.531 174.554 175.328 -0.406 0.000 1.145 301 H CA 0.145 56.087 56.048 -0.176 0.000 1.178 301 H CB 0.846 30.490 29.762 -0.198 0.000 1.542 301 H HN -0.072 nan 8.280 nan 0.000 0.586 302 F N 2.069 122.158 119.950 0.232 0.000 2.591 302 F HA 0.406 4.933 4.527 0.000 0.000 0.309 302 F C -2.290 173.623 175.800 0.188 0.000 1.098 302 F CA -2.186 55.946 58.000 0.221 0.000 0.937 302 F CB 2.350 41.529 39.000 0.299 0.000 1.250 302 F HN -0.200 nan 8.300 nan 0.000 0.447 303 P HA 0.172 nan 4.420 nan 0.000 0.278 303 P C 0.780 178.246 177.300 0.275 0.000 1.238 303 P CA -0.201 63.042 63.100 0.239 0.000 0.794 303 P CB 1.630 33.434 31.700 0.174 0.000 0.955 304 I N 3.436 124.151 120.570 0.241 0.000 2.399 304 I HA -0.257 3.913 4.170 0.000 0.000 0.254 304 I C 2.413 178.678 176.117 0.247 0.000 1.146 304 I CA 1.476 62.934 61.300 0.263 0.000 1.412 304 I CB -0.550 37.581 38.000 0.219 0.000 1.076 304 I HN 0.378 nan 8.210 nan 0.000 0.432 305 R N 0.163 120.789 120.500 0.209 0.000 2.189 305 R HA -0.125 4.215 4.340 0.000 0.000 0.223 305 R C 1.566 178.024 176.300 0.263 0.000 1.092 305 R CA 1.368 57.591 56.100 0.205 0.000 0.989 305 R CB -0.751 29.638 30.300 0.149 0.000 0.876 305 R HN 0.493 nan 8.270 nan 0.000 0.457 306 Q N 0.440 120.398 119.800 0.263 0.000 2.280 306 Q HA 0.265 4.605 4.340 0.000 0.000 0.202 306 Q C -0.196 176.004 176.000 0.334 0.000 0.903 306 Q CA 0.105 56.076 55.803 0.280 0.000 0.948 306 Q CB 0.496 29.392 28.738 0.262 0.000 1.058 306 Q HN 0.366 nan 8.270 nan 0.000 0.493 307 M N 1.092 120.823 119.600 0.217 0.000 2.465 307 M HA 0.437 4.917 4.480 0.000 0.000 0.316 307 M C -1.294 174.657 176.300 -0.581 0.000 1.121 307 M CA -1.010 54.186 55.300 -0.173 0.000 0.934 307 M CB 2.305 34.776 32.600 -0.214 0.000 1.692 307 M HN -0.050 nan 8.290 nan 0.000 0.444 308 L N 2.590 123.134 121.223 -1.131 0.000 2.365 308 L HA 0.671 5.011 4.340 0.000 0.000 0.273 308 L C -1.913 174.343 176.870 -1.023 0.000 1.000 308 L CA -0.040 54.101 54.840 -1.165 0.000 0.819 308 L CB 1.458 42.487 42.059 -1.717 0.000 1.284 308 L HN 0.508 nan 8.230 nan 0.000 0.418 309 F N 5.022 124.867 119.950 -0.174 0.000 2.347 309 F HA 0.502 5.029 4.527 0.000 0.000 0.366 309 F C -0.018 175.845 175.800 0.104 0.000 1.107 309 F CA -0.815 57.188 58.000 0.004 0.000 1.058 309 F CB 1.471 40.597 39.000 0.209 0.000 1.236 309 F HN 0.077 nan 8.300 nan 0.000 0.456 310 V N 2.238 122.206 119.914 0.090 0.000 2.546 310 V HA 0.225 4.345 4.120 0.000 0.000 0.284 310 V C 0.357 176.600 176.094 0.248 0.000 1.050 310 V CA -0.627 61.740 62.300 0.113 0.000 0.981 310 V CB 1.649 33.463 31.823 -0.015 0.000 0.990 310 V HN 0.755 nan 8.190 nan 0.000 0.474 311 S N 3.769 119.682 115.700 0.354 0.000 2.422 311 S HA 0.272 4.742 4.470 0.000 0.000 0.283 311 S C 1.430 176.186 174.600 0.260 0.000 1.163 311 S CA -0.024 58.443 58.200 0.444 0.000 1.054 311 S CB 0.726 64.194 63.200 0.447 0.000 0.967 311 S HN 0.996 nan 8.310 nan 0.000 0.499 312 G N 4.162 113.100 108.800 0.230 0.000 2.432 312 G HA2 -0.144 3.816 3.960 0.000 0.000 0.219 312 G HA3 -0.144 3.816 3.960 0.000 0.000 0.219 312 G C 1.138 176.147 174.900 0.183 0.000 1.135 312 G CA 0.696 45.886 45.100 0.149 0.000 0.767 312 G HN 0.711 nan 8.290 nan 0.000 0.550 313 E N -0.247 120.104 120.200 0.251 0.000 2.072 313 E HA 0.031 4.381 4.350 0.000 0.000 0.190 313 E C 2.433 179.130 176.600 0.162 0.000 0.982 313 E CA 0.550 57.080 56.400 0.216 0.000 0.803 313 E CB -0.187 29.676 29.700 0.271 0.000 0.755 313 E HN 0.359 nan 8.360 nan 0.000 0.453 314 R N 0.209 120.807 120.500 0.164 0.000 2.189 314 R HA -0.030 4.310 4.340 0.000 0.000 0.218 314 R C 1.931 178.281 176.300 0.083 0.000 1.074 314 R CA 0.349 56.511 56.100 0.103 0.000 0.991 314 R CB -0.105 30.251 30.300 0.093 0.000 0.883 314 R HN 0.164 nan 8.270 nan 0.000 0.457 315 L N 0.869 122.161 121.223 0.115 0.000 2.191 315 L HA -0.089 4.251 4.340 0.000 0.000 0.212 315 L C 1.694 178.645 176.870 0.135 0.000 1.103 315 L CA 1.588 56.502 54.840 0.122 0.000 0.769 315 L CB -0.025 42.112 42.059 0.130 0.000 0.908 315 L HN 0.193 nan 8.230 nan 0.000 0.438 316 I N -1.624 119.033 120.570 0.144 0.000 2.429 316 I HA -0.141 4.029 4.170 0.000 0.000 0.247 316 I C 2.366 178.534 176.117 0.084 0.000 1.099 316 I CA 1.036 62.441 61.300 0.175 0.000 1.422 316 I CB -0.263 37.865 38.000 0.213 0.000 1.112 316 I HN 0.343 nan 8.210 nan 0.000 0.430 317 S N -0.792 114.933 115.700 0.042 0.000 2.436 317 S HA -0.101 4.369 4.470 0.000 0.000 0.228 317 S C 0.728 175.296 174.600 -0.053 0.000 1.014 317 S CA 0.811 59.002 58.200 -0.015 0.000 0.950 317 S CB 0.041 63.236 63.200 -0.008 0.000 0.784 317 S HN 0.418 nan 8.310 nan 0.000 0.504 318 D N 0.946 121.314 120.400 -0.053 0.000 2.934 318 D HA 0.282 4.922 4.640 0.000 0.000 0.249 318 D C -2.086 174.135 176.300 -0.131 0.000 1.293 318 D CA -1.527 52.416 54.000 -0.093 0.000 0.812 318 D CB 1.261 42.029 40.800 -0.053 0.000 1.439 318 D HN 0.010 nan 8.370 nan 0.000 0.555 319 P HA -0.201 nan 4.420 nan 0.000 0.216 319 P C 1.373 178.531 177.300 -0.237 0.000 1.153 319 P CA 1.349 64.230 63.100 -0.365 0.000 0.858 319 P CB 0.265 31.360 31.700 -1.007 0.000 0.789 320 A N 0.335 123.013 122.820 -0.237 0.000 1.940 320 A HA -0.105 4.215 4.320 0.000 0.000 0.219 320 A C 2.656 180.280 177.584 0.065 0.000 1.176 320 A CA 2.235 54.329 52.037 0.094 0.000 0.631 320 A CB -1.927 17.175 19.000 0.170 0.000 0.814 320 A HN 0.326 nan 8.150 nan 0.000 0.446 321 G N -0.762 108.044 108.800 0.009 0.000 2.421 321 G HA2 -0.194 3.767 3.960 0.000 0.000 0.216 321 G HA3 -0.194 3.767 3.960 0.000 0.000 0.216 321 G C 1.459 176.373 174.900 0.023 0.000 1.171 321 G CA 0.949 46.057 45.100 0.015 0.000 0.775 321 G HN 0.447 nan 8.290 nan 0.000 0.543 322 E N 0.245 120.459 120.200 0.024 0.000 2.106 322 E HA -0.013 4.337 4.350 0.000 0.000 0.192 322 E C 2.623 179.262 176.600 0.064 0.000 0.984 322 E CA 0.243 56.667 56.400 0.039 0.000 0.806 322 E CB -0.273 29.462 29.700 0.058 0.000 0.750 322 E HN 0.231 nan 8.360 nan 0.000 0.458 323 L N 0.293 121.577 121.223 0.102 0.000 2.191 323 L HA -0.085 4.255 4.340 0.000 0.000 0.212 323 L C 2.267 179.204 176.870 0.112 0.000 1.103 323 L CA 1.471 56.394 54.840 0.138 0.000 0.769 323 L CB -1.540 40.648 42.059 0.215 0.000 0.908 323 L HN 0.144 nan 8.230 nan 0.000 0.438 324 G N -0.085 108.770 108.800 0.091 0.000 2.446 324 G HA2 -0.274 3.686 3.960 0.000 0.000 0.217 324 G HA3 -0.274 3.686 3.960 0.000 0.000 0.217 324 G C 1.801 176.741 174.900 0.066 0.000 1.168 324 G CA 0.443 45.590 45.100 0.079 0.000 0.771 324 G HN 0.327 nan 8.290 nan 0.000 0.551 325 R N -0.179 120.348 120.500 0.045 0.000 2.081 325 R HA -0.010 4.330 4.340 0.000 0.000 0.235 325 R C 2.641 178.980 176.300 0.066 0.000 1.131 325 R CA 1.152 57.272 56.100 0.033 0.000 0.960 325 R CB -0.566 29.724 30.300 -0.016 0.000 0.856 325 R HN 0.314 nan 8.270 nan 0.000 0.436 326 V N 1.370 121.322 119.914 0.063 0.000 2.295 326 V HA -0.261 3.859 4.120 0.000 0.000 0.246 326 V C 2.268 178.439 176.094 0.128 0.000 1.049 326 V CA 1.776 64.130 62.300 0.090 0.000 1.024 326 V CB -0.579 31.284 31.823 0.067 0.000 0.648 326 V HN 0.337 nan 8.190 nan 0.000 0.447 327 Q N -0.218 119.637 119.800 0.091 0.000 2.096 327 Q HA -0.239 4.101 4.340 0.000 0.000 0.204 327 Q C 2.109 178.144 176.000 0.058 0.000 0.982 327 Q CA 1.891 57.726 55.803 0.054 0.000 0.850 327 Q CB -0.288 28.502 28.738 0.086 0.000 0.901 327 Q HN 0.625 nan 8.270 nan 0.000 0.422 328 D N 0.216 120.667 120.400 0.084 0.000 2.104 328 D HA -0.174 4.466 4.640 0.000 0.000 0.194 328 D C 1.519 177.874 176.300 0.092 0.000 0.994 328 D CA 0.898 54.944 54.000 0.076 0.000 0.830 328 D CB -0.387 40.461 40.800 0.079 0.000 0.959 328 D HN 0.147 nan 8.370 nan 0.000 0.452 329 F N 1.156 121.093 119.950 -0.022 0.000 2.126 329 F HA -0.114 4.413 4.527 0.000 0.000 0.299 329 F C 1.911 177.690 175.800 -0.035 0.000 1.096 329 F CA 1.169 59.152 58.000 -0.029 0.000 1.255 329 F CB -0.184 38.790 39.000 -0.043 0.000 0.997 329 F HN -0.098 nan 8.300 nan 0.000 0.479 330 L N -0.152 121.040 121.223 -0.052 0.000 2.599 330 L HA 0.204 4.545 4.340 0.000 0.000 0.230 330 L C 1.618 178.398 176.870 -0.150 0.000 1.141 330 L CA 0.567 55.309 54.840 -0.163 0.000 0.877 330 L CB -1.041 40.983 42.059 -0.058 0.000 1.009 330 L HN 0.423 nan 8.230 nan 0.000 0.447 331 G N 0.792 109.526 108.800 -0.109 0.000 2.160 331 G HA2 -0.275 3.685 3.960 0.000 0.000 0.251 331 G HA3 -0.275 3.685 3.960 0.000 0.000 0.251 331 G C 0.044 174.911 174.900 -0.055 0.000 1.008 331 G CA -0.012 45.042 45.100 -0.076 0.000 0.724 331 G HN 0.258 nan 8.290 nan 0.000 0.514 332 L N -0.509 120.675 121.223 -0.065 0.000 2.344 332 L HA 0.525 4.865 4.340 0.000 0.000 0.272 332 L C 0.935 177.841 176.870 0.060 0.000 1.035 332 L CA -1.067 53.727 54.840 -0.076 0.000 0.807 332 L CB 1.383 43.233 42.059 -0.348 0.000 1.237 332 L HN 0.159 nan 8.230 nan 0.000 0.442 333 K N 1.624 122.128 120.400 0.173 0.000 2.382 333 K HA 0.142 4.462 4.320 0.000 0.000 0.275 333 K C -0.288 176.453 176.600 0.234 0.000 1.009 333 K CA -0.277 56.112 56.287 0.170 0.000 0.970 333 K CB 0.555 33.137 32.500 0.138 0.000 0.934 333 K HN 0.446 nan 8.250 nan 0.000 0.479 334 R N 4.750 125.333 120.500 0.139 0.000 2.351 334 R HA 0.109 4.449 4.340 0.000 0.000 0.321 334 R C 0.485 176.848 176.300 0.106 0.000 1.182 334 R CA 0.063 56.243 56.100 0.134 0.000 1.011 334 R CB 0.042 30.399 30.300 0.095 0.000 1.048 334 R HN 0.638 nan 8.270 nan 0.000 0.490 335 I N 1.834 122.462 120.570 0.097 0.000 3.300 335 I HA 0.042 4.212 4.170 0.000 0.000 0.279 335 I C 0.719 176.894 176.117 0.095 0.000 1.172 335 I CA -0.038 61.267 61.300 0.009 0.000 1.431 335 I CB 0.341 38.191 38.000 -0.250 0.000 1.240 335 I HN 0.414 nan 8.210 nan 0.000 0.453 336 I N 1.666 122.268 120.570 0.052 0.000 2.668 336 I HA -0.022 4.148 4.170 0.000 0.000 0.285 336 I C 0.463 176.724 176.117 0.240 0.000 1.168 336 I CA 0.905 62.204 61.300 -0.001 0.000 1.424 336 I CB 0.417 38.407 38.000 -0.016 0.000 1.377 336 I HN 0.132 nan 8.210 nan 0.000 0.560 337 T N 2.780 117.615 114.554 0.467 0.000 2.696 337 T HA 0.120 4.470 4.350 0.000 0.000 0.291 337 T C 0.848 175.733 174.700 0.308 0.000 1.095 337 T CA -0.402 61.873 62.100 0.292 0.000 1.026 337 T CB 1.241 70.197 68.868 0.147 0.000 1.390 337 T HN 0.748 nan 8.240 nan 0.000 0.513 338 D N 0.870 121.396 120.400 0.211 0.000 2.158 338 D HA -0.138 4.502 4.640 0.000 0.000 0.197 338 D C 1.302 177.700 176.300 0.164 0.000 0.995 338 D CA 1.260 55.392 54.000 0.219 0.000 0.846 338 D CB -0.087 40.778 40.800 0.108 0.000 0.941 338 D HN 0.328 nan 8.370 nan 0.000 0.456 339 K N 0.055 120.461 120.400 0.009 0.000 2.442 339 K HA -0.102 4.218 4.320 0.000 0.000 0.198 339 K C 1.726 178.213 176.600 -0.190 0.000 1.044 339 K CA 0.564 56.796 56.287 -0.092 0.000 0.948 339 K CB -0.624 31.772 32.500 -0.174 0.000 0.762 339 K HN 0.532 nan 8.250 nan 0.000 0.472 340 H N -1.399 117.566 119.070 -0.175 0.000 2.551 340 H HA 0.093 4.649 4.556 0.000 0.000 0.266 340 H C -0.132 174.813 175.328 -0.639 0.000 0.977 340 H CA 0.095 55.879 56.048 -0.441 0.000 1.163 340 H CB 0.059 29.419 29.762 -0.670 0.000 1.381 340 H HN -0.041 nan 8.280 nan 0.000 0.581 341 F N -0.613 119.378 119.950 0.068 0.000 2.507 341 F HA 0.338 4.865 4.527 0.000 0.000 0.327 341 F C -0.641 175.255 175.800 0.159 0.000 1.068 341 F CA -1.206 56.822 58.000 0.047 0.000 0.965 341 F CB 1.237 40.214 39.000 -0.038 0.000 1.192 341 F HN -0.127 nan 8.300 nan 0.000 0.476 342 Y N 2.229 122.666 120.300 0.228 0.000 2.361 342 Y HA 0.410 4.960 4.550 0.000 0.000 0.328 342 Y C -1.481 174.545 175.900 0.211 0.000 1.044 342 Y CA -1.616 56.589 58.100 0.174 0.000 1.085 342 Y CB 1.005 39.524 38.460 0.097 0.000 1.194 342 Y HN 0.504 nan 8.280 nan 0.000 0.438 343 F N 6.998 126.773 119.950 -0.292 0.000 2.467 343 F HA 0.268 4.795 4.527 0.000 0.000 0.362 343 F C 0.125 175.807 175.800 -0.198 0.000 1.090 343 F CA 0.030 57.919 58.000 -0.183 0.000 1.202 343 F CB 0.455 39.343 39.000 -0.187 0.000 1.113 343 F HN 0.575 nan 8.300 nan 0.000 0.541 344 N N 6.368 124.711 118.700 -0.594 0.000 2.558 344 N HA 0.086 4.826 4.740 0.000 0.000 0.233 344 N C 0.696 175.859 175.510 -0.578 0.000 1.038 344 N CA -0.017 52.819 53.050 -0.356 0.000 0.934 344 N CB 0.693 39.085 38.487 -0.159 0.000 1.175 344 N HN 0.729 nan 8.380 nan 0.000 0.512 345 K N 1.031 121.266 120.400 -0.275 0.000 2.103 345 K HA -0.115 4.206 4.320 0.000 0.000 0.207 345 K C 1.383 177.932 176.600 -0.085 0.000 1.048 345 K CA 1.599 57.834 56.287 -0.086 0.000 0.930 345 K CB 0.126 32.669 32.500 0.072 0.000 0.716 345 K HN 0.441 nan 8.250 nan 0.000 0.444 346 T N 1.053 115.569 114.554 -0.063 0.000 2.746 346 T HA -0.155 4.195 4.350 0.000 0.000 0.267 346 T C 1.828 176.508 174.700 -0.035 0.000 1.039 346 T CA 1.338 63.422 62.100 -0.027 0.000 1.142 346 T CB -0.006 68.860 68.868 -0.003 0.000 0.866 346 T HN 0.260 nan 8.240 nan 0.000 0.444 347 K N -0.109 120.251 120.400 -0.067 0.000 2.186 347 K HA 0.103 4.423 4.320 0.000 0.000 0.202 347 K C 1.623 178.227 176.600 0.007 0.000 1.052 347 K CA 0.921 57.211 56.287 0.005 0.000 0.965 347 K CB 0.002 32.520 32.500 0.030 0.000 0.746 347 K HN 0.409 nan 8.250 nan 0.000 0.457 348 G N -0.250 108.411 108.800 -0.232 0.000 2.175 348 G HA2 -0.216 3.744 3.960 0.000 0.000 0.244 348 G HA3 -0.216 3.744 3.960 0.000 0.000 0.244 348 G C -0.073 174.526 174.900 -0.503 0.000 0.982 348 G CA 0.124 45.034 45.100 -0.316 0.000 0.641 348 G HN 0.213 nan 8.290 nan 0.000 0.527 349 F N 1.579 121.319 119.950 -0.350 0.000 2.579 349 F HA 0.665 5.192 4.527 0.000 0.000 0.324 349 F C -1.877 173.797 175.800 -0.210 0.000 1.058 349 F CA -2.350 55.578 58.000 -0.121 0.000 0.944 349 F CB 2.126 41.111 39.000 -0.024 0.000 1.245 349 F HN -0.168 nan 8.300 nan 0.000 0.477 350 P HA 0.239 nan 4.420 nan 0.000 0.274 350 P C -0.964 176.503 177.300 0.279 0.000 1.237 350 P CA -0.163 63.105 63.100 0.280 0.000 0.793 350 P CB 1.120 32.973 31.700 0.256 0.000 0.977 351 c N 0.756 119.521 118.600 0.276 0.000 2.913 351 c HA 0.523 5.093 4.570 0.000 0.000 0.322 351 c C 0.334 174.594 174.090 0.285 0.000 1.292 351 c CA -0.754 55.731 56.329 0.260 0.000 1.649 351 c CB 1.262 43.876 42.510 0.173 0.000 2.139 351 c HN 0.464 nan 8.230 nan 0.000 0.475 352 L N 1.753 123.099 121.223 0.205 0.000 2.305 352 L HA 0.265 4.605 4.340 0.000 0.000 0.281 352 L C 1.490 178.400 176.870 0.068 0.000 1.085 352 L CA -0.053 54.825 54.840 0.064 0.000 0.813 352 L CB 0.715 42.840 42.059 0.111 0.000 1.157 352 L HN 0.813 nan 8.230 nan 0.000 0.436 353 K N 2.484 122.890 120.400 0.011 0.000 2.097 353 K HA -0.055 4.265 4.320 0.000 0.000 0.205 353 K C 0.414 177.001 176.600 -0.022 0.000 1.050 353 K CA 1.328 57.614 56.287 -0.003 0.000 0.938 353 K CB 0.296 32.789 32.500 -0.012 0.000 0.718 353 K HN 0.441 nan 8.250 nan 0.000 0.442 354 K N -0.078 120.319 120.400 -0.005 0.000 2.565 354 K HA 0.332 4.652 4.320 0.000 0.000 0.249 354 K C -1.633 174.983 176.600 0.028 0.000 0.958 354 K CA -0.579 55.713 56.287 0.008 0.000 0.806 354 K CB 1.836 34.336 32.500 -0.000 0.000 1.194 354 K HN 0.120 nan 8.250 nan 0.000 0.434 355 A N 2.730 125.578 122.820 0.047 0.000 2.287 355 A HA 0.238 4.558 4.320 0.000 0.000 0.273 355 A C -0.314 177.273 177.584 0.004 0.000 1.091 355 A CA -0.443 51.625 52.037 0.053 0.000 0.817 355 A CB 0.508 19.533 19.000 0.042 0.000 1.069 355 A HN 0.857 nan 8.150 nan 0.000 0.492 356 E N 0.001 120.201 120.200 0.000 0.000 2.414 356 E HA 0.314 4.664 4.350 0.000 0.000 0.263 356 E C 1.093 177.673 176.600 -0.034 0.000 1.000 356 E CA 0.809 57.200 56.400 -0.015 0.000 0.914 356 E CB 0.045 29.740 29.700 -0.008 0.000 0.948 356 E HN 1.523 nan 8.360 nan 0.000 0.444 357 G N 2.875 111.657 108.800 -0.029 0.000 2.166 357 G HA2 -0.295 3.665 3.960 0.000 0.000 0.260 357 G HA3 -0.295 3.665 3.960 0.000 0.000 0.260 357 G C 0.053 174.931 174.900 -0.038 0.000 0.986 357 G CA 0.658 45.738 45.100 -0.035 0.000 0.683 357 G HN 0.652 nan 8.290 nan 0.000 0.527 358 S N -1.587 114.093 115.700 -0.034 0.000 2.564 358 S HA 0.712 5.183 4.470 0.000 0.000 0.274 358 S C 1.079 175.667 174.600 -0.020 0.000 1.124 358 S CA 0.761 58.942 58.200 -0.031 0.000 0.869 358 S CB 1.532 64.706 63.200 -0.042 0.000 1.105 358 S HN 1.215 nan 8.310 nan 0.000 0.472 359 S N 2.371 118.059 115.700 -0.020 0.000 2.503 359 S HA 0.347 4.817 4.470 0.000 0.000 0.215 359 S C 0.646 175.233 174.600 -0.022 0.000 1.003 359 S CA -0.338 57.849 58.200 -0.020 0.000 0.910 359 S CB -0.075 63.112 63.200 -0.022 0.000 0.790 359 S HN 0.645 nan 8.310 nan 0.000 0.514 360 R N 1.638 122.128 120.500 -0.016 0.000 2.596 360 R HA 0.546 4.886 4.340 0.000 0.000 0.267 360 R C -2.739 173.565 176.300 0.006 0.000 1.026 360 R CA -2.303 53.788 56.100 -0.016 0.000 1.087 360 R CB 0.069 30.363 30.300 -0.011 0.000 1.132 360 R HN 0.156 nan 8.270 nan 0.000 0.531 361 P HA -0.004 nan 4.420 nan 0.000 0.274 361 P C -1.159 176.227 177.300 0.143 0.000 1.264 361 P CA 0.165 63.288 63.100 0.038 0.000 0.795 361 P CB 0.405 32.090 31.700 -0.025 0.000 1.064 362 H N -1.508 117.590 119.070 0.047 0.000 3.235 362 H HA 0.360 4.916 4.556 0.000 0.000 0.324 362 H C -1.679 173.715 175.328 0.109 0.000 1.059 362 H CA -0.507 55.580 56.048 0.064 0.000 1.497 362 H CB -0.151 29.649 29.762 0.062 0.000 1.986 362 H HN 0.270 nan 8.280 nan 0.000 0.444 363 c N 5.409 123.842 118.600 -0.278 0.000 2.397 363 c HA 0.494 5.064 4.570 0.000 0.000 0.343 363 c C 0.451 174.256 174.090 -0.474 0.000 1.188 363 c CA -0.988 55.189 56.329 -0.254 0.000 1.992 363 c CB 0.582 43.048 42.510 -0.074 0.000 2.358 363 c HN 0.745 nan 8.230 nan 0.000 0.518 364 L N 2.218 123.244 121.223 -0.328 0.000 2.473 364 L HA 0.336 4.676 4.340 0.000 0.000 0.268 364 L C 1.314 178.096 176.870 -0.147 0.000 1.215 364 L CA 0.193 54.880 54.840 -0.256 0.000 0.823 364 L CB -0.098 41.829 42.059 -0.219 0.000 1.099 364 L HN 0.948 nan 8.230 nan 0.000 0.483 365 G N 0.160 108.915 108.800 -0.075 0.000 2.712 365 G HA2 0.245 4.206 3.960 0.000 0.000 0.258 365 G HA3 0.245 4.206 3.960 0.000 0.000 0.258 365 G C 0.937 175.802 174.900 -0.057 0.000 1.241 365 G CA 0.222 45.298 45.100 -0.039 0.000 0.923 365 G HN 0.762 nan 8.290 nan 0.000 0.548 366 K N -1.347 119.035 120.400 -0.030 0.000 2.209 366 K HA -0.063 4.257 4.320 0.000 0.000 0.204 366 K C 2.487 179.067 176.600 -0.034 0.000 1.048 366 K CA 2.147 58.419 56.287 -0.025 0.000 0.940 366 K CB -0.985 31.511 32.500 -0.007 0.000 0.729 366 K HN 0.577 nan 8.250 nan 0.000 0.451 367 T N 0.238 114.768 114.554 -0.040 0.000 3.072 367 T HA 0.004 4.354 4.350 0.000 0.000 0.266 367 T C 0.157 174.813 174.700 -0.072 0.000 1.127 367 T CA 0.480 62.554 62.100 -0.042 0.000 1.107 367 T CB -0.174 68.674 68.868 -0.034 0.000 0.910 367 T HN 0.292 nan 8.240 nan 0.000 0.513 368 K N 1.472 121.801 120.400 -0.118 0.000 2.404 368 K HA 0.515 4.835 4.320 0.000 0.000 0.257 368 K C 0.370 176.777 176.600 -0.321 0.000 1.026 368 K CA -0.180 55.985 56.287 -0.203 0.000 0.951 368 K CB 0.869 33.231 32.500 -0.229 0.000 1.203 368 K HN 0.221 nan 8.250 nan 0.000 0.446 369 G N 2.972 111.612 108.800 -0.268 0.000 2.337 369 G HA2 -0.189 3.772 3.960 0.000 0.000 0.134 369 G HA3 -0.189 3.772 3.960 0.000 0.000 0.134 369 G C -0.172 174.743 174.900 0.025 0.000 1.052 369 G CA -0.758 44.192 45.100 -0.250 0.000 0.737 369 G HN 0.471 nan 8.290 nan 0.000 0.485 370 R N 0.351 120.880 120.500 0.048 0.000 2.643 370 R HA 0.389 4.729 4.340 0.000 0.000 0.270 370 R C 0.388 176.783 176.300 0.158 0.000 1.061 370 R CA 0.365 56.523 56.100 0.097 0.000 1.107 370 R CB 0.365 30.723 30.300 0.097 0.000 0.999 370 R HN 0.192 nan 8.270 nan 0.000 0.460 371 T N 2.977 117.607 114.554 0.127 0.000 2.851 371 T HA 0.087 4.437 4.350 0.000 0.000 0.298 371 T C 0.082 174.915 174.700 0.222 0.000 0.977 371 T CA -0.126 62.045 62.100 0.118 0.000 1.126 371 T CB 0.147 69.062 68.868 0.079 0.000 0.916 371 T HN 0.389 nan 8.240 nan 0.000 0.529 372 H N 3.402 122.493 119.070 0.034 0.000 2.511 372 H HA 0.300 4.856 4.556 0.000 0.000 0.346 372 H C -1.629 173.712 175.328 0.022 0.000 1.128 372 H CA -2.034 54.026 56.048 0.020 0.000 1.342 372 H CB 0.813 30.569 29.762 -0.010 0.000 1.470 372 H HN 0.470 nan 8.280 nan 0.000 0.546 373 P HA 0.019 nan 4.420 nan 0.000 0.274 373 P C -0.481 176.859 177.300 0.067 0.000 1.237 373 P CA -0.455 62.707 63.100 0.102 0.000 0.793 373 P CB 1.119 32.896 31.700 0.128 0.000 0.977 374 E N 1.185 121.421 120.200 0.059 0.000 2.316 374 E HA 0.208 4.558 4.350 0.000 0.000 0.275 374 E C -0.458 176.164 176.600 0.037 0.000 1.029 374 E CA -0.484 55.943 56.400 0.045 0.000 0.871 374 E CB 0.274 30.001 29.700 0.046 0.000 1.022 374 E HN 0.212 nan 8.360 nan 0.000 0.418 375 I N 3.470 124.054 120.570 0.023 0.000 2.525 375 I HA 0.112 4.282 4.170 0.000 0.000 0.301 375 I C 0.071 176.234 176.117 0.077 0.000 0.992 375 I CA -0.842 60.483 61.300 0.042 0.000 1.162 375 I CB 1.284 39.275 38.000 -0.015 0.000 1.332 375 I HN 0.671 nan 8.210 nan 0.000 0.458 376 D N 4.116 124.580 120.400 0.107 0.000 2.520 376 D HA -0.031 4.609 4.640 0.000 0.000 0.243 376 D C 1.421 177.784 176.300 0.104 0.000 1.160 376 D CA 0.304 54.363 54.000 0.098 0.000 0.877 376 D CB 0.870 41.735 40.800 0.108 0.000 1.150 376 D HN 0.358 nan 8.370 nan 0.000 0.494 377 R N 2.560 123.108 120.500 0.080 0.000 2.117 377 R HA -0.230 4.110 4.340 0.000 0.000 0.243 377 R C 1.503 177.860 176.300 0.095 0.000 1.143 377 R CA 1.513 57.660 56.100 0.080 0.000 0.968 377 R CB -0.063 30.273 30.300 0.061 0.000 0.863 377 R HN 0.582 nan 8.270 nan 0.000 0.444 378 E N 0.311 120.566 120.200 0.091 0.000 2.072 378 E HA -0.100 4.250 4.350 0.000 0.000 0.190 378 E C 1.854 178.547 176.600 0.154 0.000 0.982 378 E CA 1.029 57.487 56.400 0.096 0.000 0.803 378 E CB -0.105 29.630 29.700 0.058 0.000 0.755 378 E HN 0.028 nan 8.360 nan 0.000 0.453 379 V N -0.004 120.027 119.914 0.196 0.000 2.392 379 V HA -0.239 3.881 4.120 0.000 0.000 0.249 379 V C 2.387 178.638 176.094 0.261 0.000 1.059 379 V CA 1.574 64.064 62.300 0.317 0.000 1.051 379 V CB -0.402 31.631 31.823 0.350 0.000 0.658 379 V HN 0.184 nan 8.190 nan 0.000 0.455 380 V N -0.102 119.935 119.914 0.205 0.000 2.307 380 V HA -0.253 3.867 4.120 0.000 0.000 0.245 380 V C 2.558 178.754 176.094 0.170 0.000 1.045 380 V CA 2.347 64.755 62.300 0.181 0.000 1.024 380 V CB -0.781 31.121 31.823 0.132 0.000 0.651 380 V HN 0.490 nan 8.190 nan 0.000 0.449 381 R N 0.030 120.620 120.500 0.150 0.000 2.096 381 R HA -0.170 4.170 4.340 0.000 0.000 0.235 381 R C 2.532 178.927 176.300 0.157 0.000 1.127 381 R CA 1.654 57.836 56.100 0.137 0.000 0.968 381 R CB -0.158 30.209 30.300 0.110 0.000 0.861 381 R HN 0.436 nan 8.270 nan 0.000 0.440 382 R N 0.045 120.656 120.500 0.185 0.000 2.081 382 R HA -0.073 4.267 4.340 0.000 0.000 0.235 382 R C 2.386 178.798 176.300 0.187 0.000 1.131 382 R CA 1.303 57.527 56.100 0.208 0.000 0.960 382 R CB -0.237 30.257 30.300 0.325 0.000 0.856 382 R HN 0.264 nan 8.270 nan 0.000 0.436 383 L N 0.061 121.385 121.223 0.168 0.000 2.109 383 L HA -0.108 4.232 4.340 0.000 0.000 0.207 383 L C 2.472 179.512 176.870 0.283 0.000 1.086 383 L CA 1.142 56.078 54.840 0.159 0.000 0.760 383 L CB -0.213 41.954 42.059 0.180 0.000 0.910 383 L HN 0.153 nan 8.230 nan 0.000 0.437 384 R N -0.286 120.367 120.500 0.255 0.000 2.115 384 R HA -0.197 4.143 4.340 0.000 0.000 0.230 384 R C 2.089 178.522 176.300 0.221 0.000 1.111 384 R CA 1.247 57.501 56.100 0.257 0.000 0.976 384 R CB -0.153 30.263 30.300 0.194 0.000 0.870 384 R HN 0.418 nan 8.270 nan 0.000 0.445 385 E N 0.221 120.532 120.200 0.185 0.000 2.072 385 E HA -0.194 4.156 4.350 0.000 0.000 0.191 385 E C 1.661 178.336 176.600 0.125 0.000 0.985 385 E CA 0.852 57.335 56.400 0.138 0.000 0.801 385 E CB -0.071 29.707 29.700 0.131 0.000 0.750 385 E HN 0.211 nan 8.360 nan 0.000 0.452 386 F N 0.255 120.209 119.950 0.006 0.000 2.102 386 F HA -0.230 4.297 4.527 0.000 0.000 0.298 386 F C 1.652 177.468 175.800 0.027 0.000 1.105 386 F CA 1.546 59.512 58.000 -0.057 0.000 1.239 386 F CB -0.401 38.461 39.000 -0.230 0.000 0.991 386 F HN 0.069 nan 8.300 nan 0.000 0.474 387 Y N 0.358 120.694 120.300 0.061 0.000 2.314 387 Y HA -0.051 4.500 4.550 0.000 0.000 0.293 387 Y C 2.671 178.558 175.900 -0.021 0.000 1.129 387 Y CA 1.349 59.455 58.100 0.010 0.000 1.201 387 Y CB -1.008 37.487 38.460 0.057 0.000 0.999 387 Y HN 0.024 nan 8.280 nan 0.000 0.541 388 R N 0.686 121.268 120.500 0.136 0.000 2.196 388 R HA -0.248 4.092 4.340 0.000 0.000 0.244 388 R C -0.704 175.562 176.300 -0.057 0.000 1.121 388 R CA 2.753 58.891 56.100 0.064 0.000 0.930 388 R CB -1.567 28.763 30.300 0.051 0.000 0.890 388 R HN 0.225 nan 8.270 nan 0.000 0.435 389 P HA -0.167 nan 4.420 nan 0.000 0.216 389 P C 1.144 178.250 177.300 -0.324 0.000 1.150 389 P CA 1.572 64.475 63.100 -0.330 0.000 0.837 389 P CB -0.269 31.118 31.700 -0.521 0.000 0.786 390 F N 0.628 120.500 119.950 -0.130 0.000 2.186 390 F HA -0.091 4.436 4.527 0.000 0.000 0.299 390 F C 2.282 178.046 175.800 -0.060 0.000 1.090 390 F CA 1.122 59.066 58.000 -0.093 0.000 1.307 390 F CB -1.701 37.224 39.000 -0.125 0.000 1.019 390 F HN -0.101 nan 8.300 nan 0.000 0.489 391 N N 0.657 119.400 118.700 0.072 0.000 2.084 391 N HA -0.141 4.599 4.740 0.000 0.000 0.190 391 N C 2.042 177.192 175.510 -0.600 0.000 1.030 391 N CA 1.200 54.168 53.050 -0.136 0.000 0.849 391 N CB -0.819 37.651 38.487 -0.029 0.000 1.012 391 N HN 0.232 nan 8.380 nan 0.000 0.423 392 L N 0.964 121.964 121.223 -0.371 0.000 2.042 392 L HA -0.167 4.173 4.340 0.000 0.000 0.210 392 L C 2.176 178.994 176.870 -0.088 0.000 1.076 392 L CA 1.266 55.973 54.840 -0.221 0.000 0.749 392 L CB -0.340 41.696 42.059 -0.038 0.000 0.893 392 L HN 0.181 nan 8.230 nan 0.000 0.432 393 K N -0.625 119.758 120.400 -0.029 0.000 2.057 393 K HA -0.195 4.125 4.320 0.000 0.000 0.207 393 K C 2.100 178.761 176.600 0.102 0.000 1.049 393 K CA 1.432 57.749 56.287 0.051 0.000 0.931 393 K CB -0.272 32.282 32.500 0.090 0.000 0.714 393 K HN 0.089 nan 8.250 nan 0.000 0.440 394 F N 0.953 120.888 119.950 -0.026 0.000 2.134 394 F HA -0.240 4.287 4.527 0.000 0.000 0.299 394 F C 1.782 177.646 175.800 0.106 0.000 1.097 394 F CA 1.382 59.404 58.000 0.038 0.000 1.264 394 F CB -0.227 38.839 39.000 0.110 0.000 1.001 394 F HN -0.004 nan 8.300 nan 0.000 0.479 395 Y N 0.492 120.831 120.300 0.065 0.000 2.181 395 Y HA -0.244 4.306 4.550 0.000 0.000 0.288 395 Y C 2.733 178.553 175.900 -0.133 0.000 1.146 395 Y CA 1.465 59.523 58.100 -0.069 0.000 1.164 395 Y CB -1.558 36.882 38.460 -0.033 0.000 0.982 395 Y HN 0.272 nan 8.280 nan 0.000 0.515 396 Q N -0.248 119.600 119.800 0.080 0.000 2.079 396 Q HA -0.166 4.174 4.340 0.000 0.000 0.200 396 Q C 2.147 178.126 176.000 -0.034 0.000 0.974 396 Q CA 1.421 57.237 55.803 0.021 0.000 0.840 396 Q CB -0.141 28.616 28.738 0.032 0.000 0.898 396 Q HN 0.441 nan 8.270 nan 0.000 0.430 397 M N 0.077 119.636 119.600 -0.069 0.000 2.149 397 M HA -0.146 4.334 4.480 0.000 0.000 0.261 397 M C 2.106 178.298 176.300 -0.180 0.000 1.064 397 M CA 2.056 57.299 55.300 -0.094 0.000 1.102 397 M CB -0.149 32.405 32.600 -0.078 0.000 1.369 397 M HN 0.364 nan 8.290 nan 0.000 0.408 398 T N -3.728 110.614 114.554 -0.354 0.000 3.065 398 T HA 0.320 4.670 4.350 0.000 0.000 0.252 398 T C 1.364 175.999 174.700 -0.109 0.000 1.099 398 T CA 0.472 62.363 62.100 -0.349 0.000 1.063 398 T CB 0.103 68.544 68.868 -0.712 0.000 0.948 398 T HN 0.594 nan 8.240 nan 0.000 0.506 399 G N 0.998 109.752 108.800 -0.077 0.000 2.176 399 G HA2 -0.234 3.726 3.960 0.000 0.000 0.252 399 G HA3 -0.234 3.726 3.960 0.000 0.000 0.252 399 G C -0.149 174.738 174.900 -0.023 0.000 1.024 399 G CA 0.378 45.458 45.100 -0.032 0.000 0.755 399 G HN 1.033 nan 8.290 nan 0.000 0.507 400 H N -0.532 118.409 119.070 -0.216 0.000 3.026 400 H HA 0.519 5.075 4.556 0.000 0.000 0.352 400 H C -1.480 173.530 175.328 -0.529 0.000 1.090 400 H CA -0.637 55.171 56.048 -0.400 0.000 1.268 400 H CB 1.863 31.275 29.762 -0.584 0.000 1.816 400 H HN 0.039 nan 8.280 nan 0.000 0.518 401 D N 4.472 124.141 120.400 -1.218 0.000 2.365 401 D HA 0.036 4.676 4.640 0.000 0.000 0.237 401 D C 0.147 175.523 176.300 -1.541 0.000 1.190 401 D CA -0.157 52.995 54.000 -1.414 0.000 0.867 401 D CB 0.196 40.429 40.800 -0.944 0.000 1.050 401 D HN 0.496 nan 8.370 nan 0.000 0.491 402 F N 1.719 120.867 119.950 -1.336 0.000 2.802 402 F HA 0.153 4.681 4.527 0.000 0.000 0.300 402 F C 2.217 177.507 175.800 -0.850 0.000 1.168 402 F CA 0.573 58.005 58.000 -0.947 0.000 1.433 402 F CB 0.089 38.355 39.000 -1.224 0.000 1.115 402 F HN 0.658 nan 8.300 nan 0.000 0.582 403 G N -0.799 107.611 108.800 -0.650 0.000 2.153 403 G HA2 -0.283 3.677 3.960 0.000 0.000 0.252 403 G HA3 -0.283 3.677 3.960 0.000 0.000 0.252 403 G C 0.771 175.693 174.900 0.037 0.000 0.994 403 G CA 0.288 45.228 45.100 -0.267 0.000 0.698 403 G HN 0.420 nan 8.290 nan 0.000 0.521 404 W N 0.251 121.696 121.300 0.241 0.000 2.800 404 W HA 0.263 4.923 4.660 0.000 0.000 0.249 404 W C 0.832 177.471 176.519 0.199 0.000 1.294 404 W CA 0.648 58.130 57.345 0.229 0.000 1.402 404 W CB -0.017 29.599 29.460 0.261 0.000 1.126 404 W HN 0.353 nan 8.180 nan 0.000 0.652 405 D N -0.741 119.890 120.400 0.384 0.000 2.623 405 D HA 0.324 4.964 4.640 0.000 0.000 0.252 405 D C 1.122 177.520 176.300 0.164 0.000 1.294 405 D CA 0.449 54.614 54.000 0.276 0.000 0.824 405 D CB 1.122 42.110 40.800 0.313 0.000 1.070 405 D HN 0.021 nan 8.370 nan 0.000 0.487 406 G N 0.000 108.873 108.800 0.122 0.000 5.446 406 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 406 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 406 G CA 0.000 45.135 45.100 0.059 0.000 0.502 406 G HN 0.000 nan 8.290 nan 0.000 0.925