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 3frg_1_A DATA FIRST_RESID 153 DATA SEQUENCE ISRFGVNTEN EDHLAKELED LNKWGLNIFN VAGYSHNRPL TCIMYAIFQE DATA SEQUENCE RDLLKTFRIS SDTFITYMMT LEDHYHSDVA YHNSLHAADV AQSTHVLLST DATA SEQUENCE PALDAVFTDL EILAAIFAAA IHDVDHPGVS NQFLINTNSE LALMYNDESV DATA SEQUENCE LENHHLAVGF KLLQEEHCDI FMNLTKKQRQ TLRKMVIDMV LATDMSKHMS DATA SEQUENCE LLADLKTMVE TKKVTSSGVL LLDNYTDRIQ VLRNMVHCAD LSNPTKSLEL DATA SEQUENCE YRQWTDRIME EFFQQGDKER ERGMEISPMC DKHTASVEKS QVGFIDYIVH DATA SEQUENCE PLWETWADLV QPDAQDILDT LEDNRNWYQA MIPQA 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 153 I HA 0.000 nan 4.170 nan 0.000 0.288 153 I C 0.000 176.067 176.117 -0.084 0.000 1.063 153 I CA 0.000 61.198 61.300 -0.170 0.000 1.566 153 I CB 0.000 37.740 38.000 -0.433 0.000 1.214 154 S N 3.842 119.473 115.700 -0.115 0.000 2.559 154 S HA 0.393 4.863 4.470 -0.000 0.000 0.226 154 S C 0.304 174.865 174.600 -0.066 0.000 1.030 154 S CA -0.250 57.921 58.200 -0.048 0.000 0.956 154 S CB 0.448 63.633 63.200 -0.026 0.000 0.900 154 S HN 0.807 nan 8.310 nan 0.000 0.510 155 R N -1.496 118.898 120.500 -0.176 0.000 2.728 155 R HA 0.470 4.809 4.340 -0.000 0.000 0.274 155 R C -1.579 174.556 176.300 -0.276 0.000 1.032 155 R CA -0.802 55.234 56.100 -0.107 0.000 0.866 155 R CB -0.197 30.095 30.300 -0.014 0.000 1.263 155 R HN 0.025 nan 8.270 nan 0.000 0.475 156 F N -0.271 119.701 119.950 0.037 0.000 2.706 156 F HA 0.468 4.995 4.527 0.000 0.000 0.313 156 F C 0.816 176.583 175.800 -0.056 0.000 1.096 156 F CA 0.438 58.446 58.000 0.014 0.000 1.219 156 F CB 1.789 40.825 39.000 0.062 0.000 1.051 156 F HN 0.808 nan 8.300 nan 0.000 0.568 157 G N -0.475 108.367 108.800 0.069 0.000 3.176 157 G HA2 0.444 4.404 3.960 -0.000 0.000 0.272 157 G HA3 0.444 4.404 3.960 -0.000 0.000 0.272 157 G C 0.062 174.932 174.900 -0.049 0.000 1.349 157 G CA 0.067 45.124 45.100 -0.072 0.000 0.953 157 G HN -0.061 nan 8.290 nan 0.000 0.559 158 V N -2.195 117.688 119.914 -0.052 0.000 3.621 158 V HA 0.316 4.436 4.120 -0.000 0.000 0.285 158 V C 0.335 176.434 176.094 0.009 0.000 1.346 158 V CA -0.159 62.126 62.300 -0.024 0.000 1.104 158 V CB -0.265 31.539 31.823 -0.032 0.000 0.913 158 V HN 0.345 nan 8.190 nan 0.000 0.432 159 N N 1.230 119.951 118.700 0.036 0.000 2.420 159 N HA 0.257 4.997 4.740 -0.000 0.000 0.249 159 N C 0.950 176.491 175.510 0.051 0.000 1.033 159 N CA 0.464 53.547 53.050 0.055 0.000 0.944 159 N CB 1.614 40.155 38.487 0.090 0.000 1.113 159 N HN 0.261 nan 8.380 nan 0.000 0.502 160 T N 2.727 117.301 114.554 0.033 0.000 2.821 160 T HA -0.080 4.270 4.350 -0.000 0.000 0.267 160 T C 1.296 176.010 174.700 0.023 0.000 1.046 160 T CA 1.128 63.239 62.100 0.019 0.000 1.139 160 T CB 0.103 68.974 68.868 0.005 0.000 0.871 160 T HN 0.587 nan 8.240 nan 0.000 0.454 161 E N 1.250 121.479 120.200 0.048 0.000 2.070 161 E HA -0.177 4.173 4.350 -0.000 0.000 0.197 161 E C 2.223 178.896 176.600 0.123 0.000 1.004 161 E CA 1.121 57.566 56.400 0.074 0.000 0.805 161 E CB -0.142 29.650 29.700 0.154 0.000 0.744 161 E HN 0.293 nan 8.360 nan 0.000 0.451 162 N N 0.910 119.698 118.700 0.146 0.000 2.192 162 N HA -0.187 4.553 4.740 -0.000 0.000 0.188 162 N C 1.426 176.971 175.510 0.059 0.000 1.013 162 N CA 1.044 54.174 53.050 0.132 0.000 0.863 162 N CB -0.159 38.445 38.487 0.195 0.000 0.990 162 N HN 0.315 nan 8.380 nan 0.000 0.430 163 E N 0.278 120.499 120.200 0.034 0.000 2.070 163 E HA -0.186 4.163 4.350 -0.000 0.000 0.197 163 E C 1.012 177.593 176.600 -0.031 0.000 1.004 163 E CA 1.196 57.601 56.400 0.007 0.000 0.805 163 E CB -0.078 29.617 29.700 -0.009 0.000 0.744 163 E HN 0.371 nan 8.360 nan 0.000 0.451 164 D N -0.415 119.931 120.400 -0.089 0.000 2.123 164 D HA -0.089 4.551 4.640 -0.000 0.000 0.200 164 D C 1.852 178.021 176.300 -0.219 0.000 0.976 164 D CA 1.020 54.926 54.000 -0.157 0.000 0.831 164 D CB -0.279 40.389 40.800 -0.220 0.000 0.974 164 D HN 0.295 nan 8.370 nan 0.000 0.469 165 H N -0.193 118.710 119.070 -0.279 0.000 2.353 165 H HA -0.075 4.481 4.556 -0.000 0.000 0.300 165 H C 1.915 177.012 175.328 -0.385 0.000 1.090 165 H CA 0.762 56.482 56.048 -0.547 0.000 1.327 165 H CB 0.054 29.046 29.762 -1.284 0.000 1.383 165 H HN 0.011 nan 8.280 nan 0.000 0.508 166 L N 0.585 121.769 121.223 -0.066 0.000 2.027 166 L HA -0.072 4.268 4.340 -0.000 0.000 0.206 166 L C 2.363 179.281 176.870 0.081 0.000 1.074 166 L CA 1.869 56.779 54.840 0.117 0.000 0.745 166 L CB -1.010 41.148 42.059 0.165 0.000 0.898 166 L HN 0.242 nan 8.230 nan 0.000 0.433 167 A N -0.604 122.233 122.820 0.030 0.000 1.933 167 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 167 A C 2.311 179.908 177.584 0.021 0.000 1.175 167 A CA 1.892 53.945 52.037 0.026 0.000 0.628 167 A CB -0.608 18.394 19.000 0.003 0.000 0.814 167 A HN 0.465 nan 8.150 nan 0.000 0.444 168 K N 0.408 120.805 120.400 -0.005 0.000 2.009 168 K HA -0.169 4.151 4.320 -0.000 0.000 0.210 168 K C 1.807 178.440 176.600 0.055 0.000 1.049 168 K CA 1.994 58.283 56.287 0.005 0.000 0.929 168 K CB -0.314 32.166 32.500 -0.034 0.000 0.714 168 K HN 0.421 nan 8.250 nan 0.000 0.440 169 E N 0.561 120.820 120.200 0.097 0.000 2.085 169 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 169 E C 2.058 178.719 176.600 0.103 0.000 0.994 169 E CA 1.371 57.851 56.400 0.133 0.000 0.801 169 E CB -0.283 29.543 29.700 0.209 0.000 0.743 169 E HN 0.402 nan 8.360 nan 0.000 0.453 170 L N 0.854 122.132 121.223 0.093 0.000 2.465 170 L HA -0.089 4.251 4.340 -0.000 0.000 0.224 170 L C 2.054 178.965 176.870 0.067 0.000 1.145 170 L CA 0.519 55.406 54.840 0.079 0.000 0.834 170 L CB -0.388 41.716 42.059 0.076 0.000 0.944 170 L HN 0.062 nan 8.230 nan 0.000 0.451 171 E N 0.236 120.471 120.200 0.060 0.000 2.331 171 E HA -0.207 4.143 4.350 -0.000 0.000 0.199 171 E C 0.675 177.316 176.600 0.069 0.000 1.008 171 E CA 0.882 57.315 56.400 0.055 0.000 0.843 171 E CB 0.010 29.736 29.700 0.043 0.000 0.761 171 E HN 0.476 nan 8.360 nan 0.000 0.507 172 D N 0.052 120.499 120.400 0.079 0.000 2.342 172 D HA 0.005 4.645 4.640 -0.000 0.000 0.221 172 D C 1.478 177.844 176.300 0.110 0.000 1.101 172 D CA -0.080 53.974 54.000 0.090 0.000 0.837 172 D CB 0.301 41.152 40.800 0.086 0.000 0.938 172 D HN 0.075 nan 8.370 nan 0.000 0.508 173 L N 1.193 122.483 121.223 0.111 0.000 2.051 173 L HA -0.207 4.133 4.340 -0.000 0.000 0.214 173 L C 1.081 178.101 176.870 0.249 0.000 1.076 173 L CA 1.672 56.596 54.840 0.140 0.000 0.758 173 L CB -0.273 41.844 42.059 0.097 0.000 0.890 173 L HN -0.051 nan 8.230 nan 0.000 0.433 174 N N -0.409 118.427 118.700 0.228 0.000 2.314 174 N HA 0.068 4.808 4.740 -0.000 0.000 0.200 174 N C -0.330 175.277 175.510 0.162 0.000 1.135 174 N CA 0.330 53.510 53.050 0.217 0.000 0.835 174 N CB 0.116 38.697 38.487 0.158 0.000 0.989 174 N HN 0.446 nan 8.380 nan 0.000 0.478 175 K N -0.734 119.773 120.400 0.178 0.000 2.259 175 K HA 0.150 4.470 4.320 -0.000 0.000 0.249 175 K C 0.237 176.987 176.600 0.250 0.000 0.942 175 K CA -0.765 55.636 56.287 0.190 0.000 0.816 175 K CB 1.953 34.539 32.500 0.145 0.000 1.155 175 K HN 0.062 nan 8.250 nan 0.000 0.428 176 W N 2.156 123.478 121.300 0.037 0.000 2.392 176 W HA -0.099 4.560 4.660 -0.000 0.000 0.279 176 W C 1.013 177.555 176.519 0.037 0.000 1.225 176 W CA 1.613 58.972 57.345 0.025 0.000 1.233 176 W CB 0.357 29.812 29.460 -0.009 0.000 1.122 176 W HN 0.865 nan 8.180 nan 0.000 0.561 177 G N 0.733 109.639 108.800 0.176 0.000 2.920 177 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.208 177 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.208 177 G C 0.401 175.335 174.900 0.057 0.000 1.159 177 G CA -0.493 44.662 45.100 0.091 0.000 0.784 177 G HN 0.094 nan 8.290 nan 0.000 0.535 178 L N 0.949 122.204 121.223 0.053 0.000 2.605 178 L HA 0.007 4.347 4.340 -0.000 0.000 0.296 178 L C -0.033 176.862 176.870 0.041 0.000 1.255 178 L CA 0.040 54.909 54.840 0.049 0.000 0.879 178 L CB 0.506 42.592 42.059 0.044 0.000 1.124 178 L HN 0.055 nan 8.230 nan 0.000 0.507 179 N N 4.592 123.330 118.700 0.063 0.000 2.609 179 N HA 0.072 4.812 4.740 -0.000 0.000 0.234 179 N C 0.592 176.133 175.510 0.053 0.000 1.001 179 N CA -0.328 52.773 53.050 0.084 0.000 0.926 179 N CB 0.904 39.445 38.487 0.090 0.000 1.130 179 N HN 0.733 nan 8.380 nan 0.000 0.510 180 I N 3.462 124.026 120.570 -0.010 0.000 2.493 180 I HA -0.067 4.102 4.170 -0.000 0.000 0.254 180 I C 1.134 177.102 176.117 -0.249 0.000 1.160 180 I CA 1.128 62.345 61.300 -0.137 0.000 1.445 180 I CB -0.163 37.730 38.000 -0.177 0.000 1.086 180 I HN 0.422 nan 8.210 nan 0.000 0.433 181 F N 0.534 120.375 119.950 -0.180 0.000 2.134 181 F HA -0.224 4.303 4.527 -0.000 0.000 0.299 181 F C 2.335 177.989 175.800 -0.244 0.000 1.097 181 F CA 1.344 59.193 58.000 -0.251 0.000 1.264 181 F CB -1.071 37.737 39.000 -0.319 0.000 1.001 181 F HN 0.139 nan 8.300 nan 0.000 0.479 182 N N 0.437 119.120 118.700 -0.028 0.000 2.120 182 N HA -0.134 4.606 4.740 -0.000 0.000 0.188 182 N C 2.157 177.557 175.510 -0.185 0.000 1.024 182 N CA 1.274 54.206 53.050 -0.196 0.000 0.852 182 N CB -0.875 37.608 38.487 -0.006 0.000 1.003 182 N HN 0.087 nan 8.380 nan 0.000 0.424 183 V N 1.701 121.605 119.914 -0.018 0.000 2.287 183 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 183 V C 2.419 178.502 176.094 -0.019 0.000 1.053 183 V CA 1.945 64.273 62.300 0.047 0.000 1.027 183 V CB -1.065 30.781 31.823 0.038 0.000 0.646 183 V HN 0.323 nan 8.190 nan 0.000 0.447 184 A N 0.399 123.154 122.820 -0.107 0.000 1.908 184 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 184 A C 2.416 179.922 177.584 -0.130 0.000 1.181 184 A CA 2.030 53.991 52.037 -0.127 0.000 0.627 184 A CB -1.221 17.672 19.000 -0.179 0.000 0.818 184 A HN 0.554 nan 8.150 nan 0.000 0.445 185 G N -2.026 106.638 108.800 -0.226 0.000 2.422 185 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.218 185 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.218 185 G C 1.174 175.954 174.900 -0.200 0.000 1.140 185 G CA 1.054 45.976 45.100 -0.297 0.000 0.775 185 G HN 0.558 nan 8.290 nan 0.000 0.545 186 Y N 0.781 121.095 120.300 0.024 0.000 2.466 186 Y HA 0.232 4.782 4.550 0.000 0.000 0.272 186 Y C 2.166 178.133 175.900 0.111 0.000 1.169 186 Y CA -0.178 57.958 58.100 0.061 0.000 1.285 186 Y CB 0.256 38.763 38.460 0.077 0.000 1.078 186 Y HN 0.258 nan 8.280 nan 0.000 0.523 187 S N -1.717 114.115 115.700 0.221 0.000 2.663 187 S HA 0.103 4.573 4.470 -0.000 0.000 0.243 187 S C 0.310 175.066 174.600 0.259 0.000 1.009 187 S CA -0.180 58.179 58.200 0.265 0.000 0.988 187 S CB -0.673 62.656 63.200 0.215 0.000 0.896 187 S HN 0.562 nan 8.310 nan 0.000 0.502 188 H N 2.575 121.697 119.070 0.087 0.000 2.770 188 H HA -0.167 4.389 4.556 -0.000 0.000 0.309 188 H C -0.590 174.714 175.328 -0.039 0.000 1.206 188 H CA 1.004 57.075 56.048 0.039 0.000 1.147 188 H CB -1.804 28.010 29.762 0.087 0.000 1.422 188 H HN 0.646 nan 8.280 nan 0.000 0.420 189 N N 0.133 118.729 118.700 -0.173 0.000 2.738 189 N HA -0.178 4.562 4.740 -0.000 0.000 0.249 189 N C -0.217 175.168 175.510 -0.207 0.000 1.047 189 N CA 1.155 54.081 53.050 -0.208 0.000 0.707 189 N CB -0.542 37.785 38.487 -0.266 0.000 0.937 189 N HN 0.610 nan 8.380 nan 0.000 0.545 190 R N -0.060 120.324 120.500 -0.192 0.000 2.903 190 R HA 0.163 4.503 4.340 -0.000 0.000 0.363 190 R C -1.525 174.658 176.300 -0.195 0.000 1.161 190 R CA -1.038 54.880 56.100 -0.305 0.000 1.109 190 R CB 0.831 30.716 30.300 -0.691 0.000 1.399 190 R HN 0.233 nan 8.270 nan 0.000 0.587 191 P HA -0.152 nan 4.420 nan 0.000 0.217 191 P C 1.374 178.604 177.300 -0.118 0.000 1.150 191 P CA 0.645 63.674 63.100 -0.119 0.000 0.832 191 P CB 0.394 31.995 31.700 -0.166 0.000 0.787 192 L N 0.065 121.182 121.223 -0.177 0.000 2.044 192 L HA -0.055 4.284 4.340 -0.000 0.000 0.205 192 L C 2.284 179.093 176.870 -0.100 0.000 1.075 192 L CA 2.279 57.018 54.840 -0.168 0.000 0.747 192 L CB -1.752 40.155 42.059 -0.253 0.000 0.903 192 L HN -0.099 nan 8.230 nan 0.000 0.435 193 T N -1.005 113.464 114.554 -0.142 0.000 2.665 193 T HA -0.251 4.099 4.350 -0.000 0.000 0.268 193 T C 1.968 176.739 174.700 0.118 0.000 1.035 193 T CA 1.911 63.960 62.100 -0.085 0.000 1.151 193 T CB -0.819 67.900 68.868 -0.248 0.000 0.862 193 T HN 0.491 nan 8.240 nan 0.000 0.438 194 C N 0.337 119.723 119.300 0.143 0.000 2.466 194 C HA 0.121 4.581 4.460 -0.000 0.000 0.278 194 C C 2.619 177.745 174.990 0.226 0.000 1.288 194 C CA -0.230 58.959 59.018 0.285 0.000 1.722 194 C CB -1.144 26.764 27.740 0.280 0.000 2.017 194 C HN 0.494 nan 8.230 nan 0.000 0.488 195 I N 0.483 121.127 120.570 0.122 0.000 2.394 195 I HA -0.158 4.012 4.170 -0.000 0.000 0.251 195 I C 2.365 178.570 176.117 0.147 0.000 1.136 195 I CA 1.609 62.967 61.300 0.097 0.000 1.425 195 I CB -0.261 37.756 38.000 0.029 0.000 1.079 195 I HN 0.203 nan 8.210 nan 0.000 0.425 196 M N -1.320 118.395 119.600 0.192 0.000 2.132 196 M HA -0.223 4.256 4.480 -0.000 0.000 0.263 196 M C 2.336 178.918 176.300 0.470 0.000 1.065 196 M CA 1.661 57.148 55.300 0.311 0.000 1.122 196 M CB -1.362 31.364 32.600 0.210 0.000 1.365 196 M HN 0.285 nan 8.290 nan 0.000 0.411 197 Y N 1.270 121.787 120.300 0.362 0.000 2.128 197 Y HA -0.185 4.365 4.550 -0.000 0.000 0.284 197 Y C 2.453 178.440 175.900 0.145 0.000 1.154 197 Y CA 1.819 60.093 58.100 0.290 0.000 1.149 197 Y CB -0.597 38.037 38.460 0.291 0.000 0.976 197 Y HN 0.218 nan 8.280 nan 0.000 0.505 198 A N 0.073 122.958 122.820 0.107 0.000 1.877 198 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 198 A C 2.336 179.882 177.584 -0.064 0.000 1.186 198 A CA 2.076 54.100 52.037 -0.023 0.000 0.620 198 A CB -1.141 17.880 19.000 0.035 0.000 0.822 198 A HN 0.531 nan 8.150 nan 0.000 0.443 199 I N -2.033 118.531 120.570 -0.010 0.000 2.252 199 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 199 I C 2.229 178.358 176.117 0.019 0.000 1.102 199 I CA 1.177 62.404 61.300 -0.122 0.000 1.385 199 I CB -0.304 37.652 38.000 -0.073 0.000 1.064 199 I HN 0.277 nan 8.210 nan 0.000 0.414 200 F N 1.024 120.894 119.950 -0.132 0.000 2.146 200 F HA -0.200 4.327 4.527 -0.000 0.000 0.298 200 F C 2.681 178.357 175.800 -0.206 0.000 1.096 200 F CA 1.387 59.283 58.000 -0.173 0.000 1.275 200 F CB -0.723 38.041 39.000 -0.393 0.000 1.008 200 F HN 0.082 nan 8.300 nan 0.000 0.480 201 Q N -0.403 119.329 119.800 -0.114 0.000 2.084 201 Q HA -0.251 4.089 4.340 -0.000 0.000 0.202 201 Q C 2.134 178.078 176.000 -0.094 0.000 0.978 201 Q CA 1.708 57.405 55.803 -0.176 0.000 0.844 201 Q CB -0.309 28.235 28.738 -0.324 0.000 0.898 201 Q HN 0.316 nan 8.270 nan 0.000 0.426 202 E N 1.277 121.432 120.200 -0.074 0.000 2.097 202 E HA -0.189 4.161 4.350 -0.000 0.000 0.196 202 E C 1.300 177.908 176.600 0.013 0.000 1.000 202 E CA 1.428 57.817 56.400 -0.018 0.000 0.804 202 E CB 0.052 29.750 29.700 -0.004 0.000 0.740 202 E HN 0.140 nan 8.360 nan 0.000 0.454 203 R N 0.260 120.759 120.500 -0.002 0.000 2.334 203 R HA 0.061 4.401 4.340 -0.000 0.000 0.220 203 R C -0.171 176.110 176.300 -0.033 0.000 0.917 203 R CA 0.588 56.690 56.100 0.004 0.000 1.073 203 R CB 0.085 30.381 30.300 -0.006 0.000 1.056 203 R HN 0.203 nan 8.270 nan 0.000 0.506 204 D N 0.853 121.228 120.400 -0.041 0.000 2.737 204 D HA -0.213 4.427 4.640 -0.000 0.000 0.233 204 D C 0.611 176.883 176.300 -0.047 0.000 1.155 204 D CA 0.636 54.608 54.000 -0.045 0.000 0.667 204 D CB -0.756 40.019 40.800 -0.042 0.000 1.060 204 D HN 0.350 nan 8.370 nan 0.000 0.427 205 L N -0.547 120.647 121.223 -0.050 0.000 2.209 205 L HA -0.054 4.286 4.340 -0.000 0.000 0.207 205 L C 2.642 179.613 176.870 0.168 0.000 1.094 205 L CA 0.460 55.305 54.840 0.008 0.000 0.790 205 L CB -0.110 41.757 42.059 -0.320 0.000 0.932 205 L HN 0.164 nan 8.230 nan 0.000 0.447 206 L N -0.444 120.858 121.223 0.132 0.000 2.056 206 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 206 L C 2.529 179.454 176.870 0.091 0.000 1.078 206 L CA 1.345 56.265 54.840 0.132 0.000 0.749 206 L CB -0.522 41.562 42.059 0.041 0.000 0.901 206 L HN 0.161 nan 8.230 nan 0.000 0.433 207 K N -0.314 120.103 120.400 0.029 0.000 2.025 207 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 207 K C 2.154 178.724 176.600 -0.051 0.000 1.049 207 K CA 1.834 58.119 56.287 -0.003 0.000 0.933 207 K CB -0.338 32.148 32.500 -0.023 0.000 0.714 207 K HN 0.223 nan 8.250 nan 0.000 0.438 208 T N 0.627 115.106 114.554 -0.125 0.000 2.720 208 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 208 T C 1.100 175.517 174.700 -0.471 0.000 1.037 208 T CA 1.321 63.215 62.100 -0.344 0.000 1.144 208 T CB -0.155 68.406 68.868 -0.511 0.000 0.864 208 T HN 0.085 nan 8.240 nan 0.000 0.444 209 F N 0.615 120.590 119.950 0.042 0.000 2.641 209 F HA 0.431 4.958 4.527 -0.000 0.000 0.302 209 F C 0.884 176.735 175.800 0.084 0.000 1.098 209 F CA -0.724 57.318 58.000 0.070 0.000 1.318 209 F CB -0.249 38.815 39.000 0.107 0.000 1.035 209 F HN -0.137 nan 8.300 nan 0.000 0.551 210 R N 0.854 121.445 120.500 0.153 0.000 3.333 210 R HA -0.200 4.140 4.340 -0.000 0.000 0.256 210 R C -0.601 175.793 176.300 0.157 0.000 1.010 210 R CA 0.326 56.501 56.100 0.124 0.000 0.680 210 R CB -2.331 28.026 30.300 0.096 0.000 1.102 210 R HN 0.314 nan 8.270 nan 0.000 0.440 211 I N 0.512 121.195 120.570 0.188 0.000 2.325 211 I HA 0.051 4.221 4.170 -0.000 0.000 0.291 211 I C 1.156 177.364 176.117 0.151 0.000 1.019 211 I CA -0.150 61.262 61.300 0.186 0.000 1.302 211 I CB 1.654 39.798 38.000 0.240 0.000 1.401 211 I HN 0.067 nan 8.210 nan 0.000 0.485 212 S N 3.871 119.656 115.700 0.142 0.000 2.544 212 S HA -0.001 4.469 4.470 -0.000 0.000 0.290 212 S C 1.401 176.109 174.600 0.178 0.000 1.276 212 S CA -0.209 58.073 58.200 0.136 0.000 1.075 212 S CB 0.649 63.922 63.200 0.121 0.000 0.849 212 S HN 0.703 nan 8.310 nan 0.000 0.494 213 S N 3.978 119.781 115.700 0.172 0.000 2.383 213 S HA -0.120 4.350 4.470 -0.000 0.000 0.229 213 S C 1.396 176.104 174.600 0.179 0.000 1.030 213 S CA 1.430 59.764 58.200 0.225 0.000 1.002 213 S CB -0.355 62.979 63.200 0.223 0.000 0.829 213 S HN 0.793 nan 8.310 nan 0.000 0.467 214 D N 0.940 121.422 120.400 0.137 0.000 2.097 214 D HA -0.056 4.584 4.640 -0.000 0.000 0.195 214 D C 2.127 178.523 176.300 0.161 0.000 0.989 214 D CA 1.343 55.418 54.000 0.126 0.000 0.827 214 D CB -0.771 40.103 40.800 0.123 0.000 0.966 214 D HN 0.323 nan 8.370 nan 0.000 0.456 215 T N 0.668 115.333 114.554 0.185 0.000 2.746 215 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 215 T C 1.735 176.516 174.700 0.135 0.000 1.039 215 T CA 0.565 62.770 62.100 0.175 0.000 1.142 215 T CB -0.468 68.495 68.868 0.157 0.000 0.866 215 T HN 0.079 nan 8.240 nan 0.000 0.444 216 F N 1.794 121.756 119.950 0.020 0.000 2.095 216 F HA -0.115 4.412 4.527 -0.000 0.000 0.298 216 F C 1.991 177.788 175.800 -0.005 0.000 1.104 216 F CA 1.039 59.029 58.000 -0.016 0.000 1.232 216 F CB -0.327 38.676 39.000 0.005 0.000 0.987 216 F HN 0.027 nan 8.300 nan 0.000 0.475 217 I N -0.081 120.530 120.570 0.069 0.000 2.252 217 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 217 I C 2.281 178.344 176.117 -0.089 0.000 1.102 217 I CA 1.711 62.986 61.300 -0.042 0.000 1.385 217 I CB -1.772 36.206 38.000 -0.036 0.000 1.064 217 I HN 0.176 nan 8.210 nan 0.000 0.414 218 T N 0.237 114.748 114.554 -0.072 0.000 2.746 218 T HA -0.246 4.104 4.350 -0.000 0.000 0.267 218 T C 1.869 176.468 174.700 -0.168 0.000 1.039 218 T CA 1.477 63.489 62.100 -0.148 0.000 1.142 218 T CB -0.608 68.087 68.868 -0.289 0.000 0.866 218 T HN 0.333 nan 8.240 nan 0.000 0.444 219 Y N 1.360 121.505 120.300 -0.259 0.000 2.200 219 Y HA -0.091 4.459 4.550 -0.000 0.000 0.290 219 Y C 2.304 178.023 175.900 -0.301 0.000 1.137 219 Y CA 1.165 59.102 58.100 -0.272 0.000 1.163 219 Y CB -0.258 38.022 38.460 -0.300 0.000 0.988 219 Y HN -0.003 nan 8.280 nan 0.000 0.518 220 M N -0.319 119.102 119.600 -0.297 0.000 2.175 220 M HA -0.216 4.264 4.480 -0.000 0.000 0.264 220 M C 2.209 178.326 176.300 -0.305 0.000 1.063 220 M CA 1.644 56.729 55.300 -0.359 0.000 1.119 220 M CB -1.046 31.269 32.600 -0.475 0.000 1.377 220 M HN 0.458 nan 8.290 nan 0.000 0.415 221 M N -0.744 118.705 119.600 -0.252 0.000 2.117 221 M HA -0.179 4.301 4.480 -0.000 0.000 0.262 221 M C 2.017 178.199 176.300 -0.196 0.000 1.065 221 M CA 1.687 56.858 55.300 -0.215 0.000 1.114 221 M CB -0.698 31.809 32.600 -0.155 0.000 1.361 221 M HN 0.244 nan 8.290 nan 0.000 0.408 222 T N 0.839 115.252 114.554 -0.235 0.000 2.857 222 T HA -0.083 4.267 4.350 -0.000 0.000 0.266 222 T C 1.670 176.270 174.700 -0.167 0.000 1.048 222 T CA 0.927 62.921 62.100 -0.176 0.000 1.139 222 T CB -0.246 68.485 68.868 -0.228 0.000 0.874 222 T HN 0.237 nan 8.240 nan 0.000 0.455 223 L N 1.635 122.606 121.223 -0.421 0.000 2.012 223 L HA -0.081 4.259 4.340 -0.000 0.000 0.210 223 L C 2.469 179.321 176.870 -0.029 0.000 1.073 223 L CA 2.038 56.671 54.840 -0.345 0.000 0.748 223 L CB -0.594 41.176 42.059 -0.482 0.000 0.891 223 L HN 0.279 nan 8.230 nan 0.000 0.431 224 E N -0.812 119.352 120.200 -0.061 0.000 2.118 224 E HA -0.269 4.081 4.350 -0.000 0.000 0.195 224 E C 1.618 178.263 176.600 0.074 0.000 0.992 224 E CA 1.582 57.994 56.400 0.021 0.000 0.804 224 E CB -0.132 29.488 29.700 -0.134 0.000 0.741 224 E HN 0.552 nan 8.360 nan 0.000 0.458 225 D N -0.569 119.835 120.400 0.006 0.000 2.309 225 D HA -0.128 4.512 4.640 -0.000 0.000 0.212 225 D C 0.998 177.283 176.300 -0.025 0.000 0.968 225 D CA 0.931 54.919 54.000 -0.019 0.000 0.882 225 D CB -0.162 40.602 40.800 -0.061 0.000 0.918 225 D HN 0.395 nan 8.370 nan 0.000 0.503 226 H N -1.669 117.379 119.070 -0.037 0.000 2.539 226 H HA 0.124 4.680 4.556 -0.000 0.000 0.269 226 H C -0.264 175.035 175.328 -0.049 0.000 0.980 226 H CA -0.040 55.977 56.048 -0.051 0.000 1.152 226 H CB -0.035 29.642 29.762 -0.141 0.000 1.407 226 H HN 0.097 nan 8.280 nan 0.000 0.564 227 Y N 0.682 121.041 120.300 0.098 0.000 2.309 227 Y HA 0.092 4.642 4.550 -0.000 0.000 0.327 227 Y C 0.606 176.617 175.900 0.186 0.000 1.172 227 Y CA -0.213 57.942 58.100 0.093 0.000 1.280 227 Y CB 0.480 38.929 38.460 -0.018 0.000 1.234 227 Y HN 0.241 nan 8.280 nan 0.000 0.512 228 H N 1.414 120.558 119.070 0.123 0.000 2.723 228 H HA 0.075 4.630 4.556 -0.000 0.000 0.294 228 H C 0.795 176.153 175.328 0.051 0.000 1.079 228 H CA 0.053 56.138 56.048 0.062 0.000 1.411 228 H CB 1.052 30.855 29.762 0.068 0.000 1.439 228 H HN 0.804 nan 8.280 nan 0.000 0.474 229 S N 1.747 117.510 115.700 0.105 0.000 2.481 229 S HA -0.169 4.301 4.470 -0.000 0.000 0.231 229 S C 1.206 175.829 174.600 0.039 0.000 0.996 229 S CA 0.905 59.129 58.200 0.040 0.000 0.942 229 S CB -0.007 63.184 63.200 -0.016 0.000 0.768 229 S HN 0.734 nan 8.310 nan 0.000 0.520 230 D N 1.066 121.503 120.400 0.062 0.000 2.328 230 D HA 0.105 4.745 4.640 -0.000 0.000 0.226 230 D C 0.095 176.442 176.300 0.078 0.000 1.066 230 D CA -0.208 53.823 54.000 0.051 0.000 0.861 230 D CB -0.318 40.501 40.800 0.031 0.000 0.912 230 D HN 0.295 nan 8.370 nan 0.000 0.521 231 V N 1.138 121.119 119.914 0.112 0.000 2.407 231 V HA 0.444 4.564 4.120 -0.000 0.000 0.278 231 V C 1.450 177.572 176.094 0.046 0.000 1.037 231 V CA -0.203 62.155 62.300 0.098 0.000 0.900 231 V CB 1.106 33.007 31.823 0.130 0.000 0.983 231 V HN 0.227 nan 8.190 nan 0.000 0.459 232 A N 4.248 127.083 122.820 0.026 0.000 1.930 232 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 232 A C 1.758 179.348 177.584 0.010 0.000 1.175 232 A CA 1.796 53.836 52.037 0.005 0.000 0.627 232 A CB -0.283 18.708 19.000 -0.015 0.000 0.815 232 A HN 0.930 nan 8.150 nan 0.000 0.443 233 Y N -1.068 119.120 120.300 -0.187 0.000 2.447 233 Y HA 0.199 4.749 4.550 -0.000 0.000 0.286 233 Y C 1.044 176.724 175.900 -0.366 0.000 1.153 233 Y CA 0.540 58.461 58.100 -0.298 0.000 1.241 233 Y CB 0.107 38.236 38.460 -0.551 0.000 1.284 233 Y HN 0.364 nan 8.280 nan 0.000 0.520 234 H N 2.102 121.092 119.070 -0.133 0.000 3.792 234 H HA 0.126 4.682 4.556 -0.000 0.000 0.216 234 H C -0.671 174.632 175.328 -0.042 0.000 1.525 234 H CA 0.056 55.963 56.048 -0.235 0.000 1.309 234 H CB -1.135 28.268 29.762 -0.598 0.000 1.540 234 H HN 0.407 nan 8.280 nan 0.000 0.711 235 N N -1.839 116.854 118.700 -0.011 0.000 2.815 235 N HA 0.078 4.818 4.740 -0.000 0.000 0.315 235 N C 1.177 176.547 175.510 -0.233 0.000 1.320 235 N CA -0.361 52.718 53.050 0.050 0.000 0.846 235 N CB 0.509 38.997 38.487 0.002 0.000 1.344 235 N HN 0.021 nan 8.380 nan 0.000 0.593 236 S N -0.864 114.635 115.700 -0.335 0.000 2.442 236 S HA -0.154 4.316 4.470 -0.000 0.000 0.236 236 S C 1.496 175.816 174.600 -0.467 0.000 1.007 236 S CA 0.636 58.426 58.200 -0.683 0.000 0.965 236 S CB -0.586 62.362 63.200 -0.422 0.000 0.773 236 S HN 0.514 nan 8.310 nan 0.000 0.504 237 L N 1.403 122.448 121.223 -0.297 0.000 2.093 237 L HA 0.024 4.364 4.340 -0.000 0.000 0.208 237 L C 2.432 179.192 176.870 -0.183 0.000 1.085 237 L CA 2.244 56.938 54.840 -0.242 0.000 0.755 237 L CB -0.912 40.998 42.059 -0.248 0.000 0.904 237 L HN 0.534 nan 8.230 nan 0.000 0.435 238 H N -0.407 118.457 119.070 -0.342 0.000 2.321 238 H HA -0.100 4.456 4.556 -0.000 0.000 0.300 238 H C 2.061 177.167 175.328 -0.370 0.000 1.087 238 H CA 1.809 57.552 56.048 -0.509 0.000 1.319 238 H CB -0.208 29.095 29.762 -0.764 0.000 1.379 238 H HN 0.395 nan 8.280 nan 0.000 0.501 239 A N 1.165 123.646 122.820 -0.565 0.000 1.883 239 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 239 A C 2.699 180.066 177.584 -0.362 0.000 1.186 239 A CA 2.144 53.883 52.037 -0.497 0.000 0.624 239 A CB -1.563 16.953 19.000 -0.807 0.000 0.822 239 A HN 0.664 nan 8.150 nan 0.000 0.444 240 A N 0.003 122.618 122.820 -0.343 0.000 1.892 240 A HA -0.281 4.039 4.320 -0.000 0.000 0.218 240 A C 1.877 179.344 177.584 -0.194 0.000 1.188 240 A CA 2.474 54.379 52.037 -0.221 0.000 0.631 240 A CB -0.872 18.008 19.000 -0.199 0.000 0.822 240 A HN 0.581 nan 8.150 nan 0.000 0.447 241 D N -0.638 119.616 120.400 -0.244 0.000 2.097 241 D HA -0.120 4.520 4.640 -0.000 0.000 0.195 241 D C 1.755 177.881 176.300 -0.290 0.000 0.989 241 D CA 1.659 55.513 54.000 -0.244 0.000 0.827 241 D CB -0.160 40.460 40.800 -0.300 0.000 0.966 241 D HN 0.156 nan 8.370 nan 0.000 0.456 242 V N 0.576 120.263 119.914 -0.378 0.000 2.515 242 V HA -0.117 4.003 4.120 -0.000 0.000 0.250 242 V C 2.544 178.527 176.094 -0.185 0.000 1.058 242 V CA 1.524 63.629 62.300 -0.326 0.000 1.064 242 V CB -0.800 30.755 31.823 -0.447 0.000 0.675 242 V HN 0.333 nan 8.190 nan 0.000 0.461 243 A N -0.695 122.044 122.820 -0.135 0.000 1.877 243 A HA -0.263 4.057 4.320 -0.000 0.000 0.216 243 A C 2.264 179.868 177.584 0.034 0.000 1.186 243 A CA 1.852 53.874 52.037 -0.025 0.000 0.620 243 A CB -0.534 18.470 19.000 0.007 0.000 0.822 243 A HN 0.479 nan 8.150 nan 0.000 0.443 244 Q N 0.231 120.031 119.800 -0.000 0.000 2.124 244 Q HA -0.129 4.211 4.340 -0.000 0.000 0.202 244 Q C 2.226 178.277 176.000 0.085 0.000 0.977 244 Q CA 1.952 57.791 55.803 0.060 0.000 0.850 244 Q CB -0.242 28.497 28.738 0.003 0.000 0.901 244 Q HN 0.602 nan 8.270 nan 0.000 0.429 245 S N -0.017 115.658 115.700 -0.042 0.000 2.368 245 S HA -0.095 4.375 4.470 -0.000 0.000 0.224 245 S C 1.977 176.676 174.600 0.164 0.000 1.029 245 S CA 1.591 59.774 58.200 -0.029 0.000 0.988 245 S CB -0.369 62.696 63.200 -0.224 0.000 0.838 245 S HN 0.461 nan 8.310 nan 0.000 0.462 246 T N 0.852 115.455 114.554 0.081 0.000 2.746 246 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 246 T C 1.701 176.484 174.700 0.138 0.000 1.039 246 T CA 1.774 63.921 62.100 0.077 0.000 1.142 246 T CB -0.502 68.376 68.868 0.017 0.000 0.866 246 T HN 0.590 nan 8.240 nan 0.000 0.444 247 H N 1.163 120.281 119.070 0.080 0.000 2.319 247 H HA -0.084 4.472 4.556 -0.000 0.000 0.297 247 H C 1.967 177.376 175.328 0.136 0.000 1.097 247 H CA 1.790 57.896 56.048 0.097 0.000 1.285 247 H CB -0.666 29.152 29.762 0.093 0.000 1.368 247 H HN 0.160 nan 8.280 nan 0.000 0.495 248 V N 0.609 120.548 119.914 0.042 0.000 2.307 248 V HA -0.229 3.891 4.120 -0.000 0.000 0.245 248 V C 2.778 178.944 176.094 0.119 0.000 1.045 248 V CA 1.836 64.177 62.300 0.069 0.000 1.024 248 V CB -0.679 31.358 31.823 0.356 0.000 0.651 248 V HN 0.398 nan 8.190 nan 0.000 0.449 249 L N -0.698 120.651 121.223 0.211 0.000 2.131 249 L HA -0.181 4.158 4.340 -0.000 0.000 0.210 249 L C 2.378 179.368 176.870 0.200 0.000 1.092 249 L CA 1.318 56.285 54.840 0.212 0.000 0.759 249 L CB -0.588 41.563 42.059 0.155 0.000 0.903 249 L HN 0.294 nan 8.230 nan 0.000 0.435 250 L N -0.989 120.306 121.223 0.120 0.000 2.191 250 L HA -0.155 4.185 4.340 -0.000 0.000 0.212 250 L C 2.133 179.086 176.870 0.139 0.000 1.103 250 L CA 0.827 55.745 54.840 0.130 0.000 0.769 250 L CB -0.199 41.902 42.059 0.070 0.000 0.908 250 L HN 0.146 nan 8.230 nan 0.000 0.438 251 S N -1.747 113.987 115.700 0.056 0.000 2.605 251 S HA 0.001 4.471 4.470 -0.000 0.000 0.217 251 S C 0.836 175.470 174.600 0.056 0.000 0.958 251 S CA -0.057 58.164 58.200 0.035 0.000 0.919 251 S CB -0.112 63.061 63.200 -0.045 0.000 0.780 251 S HN 0.320 nan 8.310 nan 0.000 0.507 252 T N 3.505 118.119 114.554 0.100 0.000 2.908 252 T HA 0.077 4.427 4.350 -0.000 0.000 0.301 252 T C -1.703 173.022 174.700 0.041 0.000 1.019 252 T CA -1.306 60.842 62.100 0.081 0.000 1.152 252 T CB 0.696 69.650 68.868 0.142 0.000 0.966 252 T HN 0.036 nan 8.240 nan 0.000 0.540 253 P HA -0.056 nan 4.420 nan 0.000 0.216 253 P C 1.184 178.467 177.300 -0.028 0.000 1.150 253 P CA 1.114 64.209 63.100 -0.008 0.000 0.843 253 P CB -0.025 31.665 31.700 -0.016 0.000 0.787 254 A N -1.113 121.679 122.820 -0.047 0.000 2.125 254 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 254 A C 1.842 179.371 177.584 -0.092 0.000 1.156 254 A CA 1.201 53.188 52.037 -0.083 0.000 0.671 254 A CB -1.301 17.623 19.000 -0.128 0.000 0.794 254 A HN 0.204 nan 8.150 nan 0.000 0.459 255 L N -0.864 120.329 121.223 -0.050 0.000 2.728 255 L HA 0.166 4.505 4.340 -0.000 0.000 0.238 255 L C 0.101 176.928 176.870 -0.070 0.000 1.143 255 L CA -0.460 54.337 54.840 -0.072 0.000 0.937 255 L CB -0.183 41.931 42.059 0.092 0.000 1.225 255 L HN 0.172 nan 8.230 nan 0.000 0.507 256 D N 1.214 121.592 120.400 -0.036 0.000 2.648 256 D HA 0.106 4.746 4.640 -0.000 0.000 0.229 256 D C 1.298 177.563 176.300 -0.059 0.000 1.119 256 D CA 1.190 55.175 54.000 -0.025 0.000 0.850 256 D CB 0.745 41.532 40.800 -0.022 0.000 1.169 256 D HN 0.308 nan 8.370 nan 0.000 0.489 257 A N 2.030 124.829 122.820 -0.035 0.000 3.420 257 A HA -0.270 4.050 4.320 -0.000 0.000 0.269 257 A C 1.782 179.304 177.584 -0.104 0.000 1.122 257 A CA 1.386 53.395 52.037 -0.047 0.000 1.023 257 A CB -1.926 17.048 19.000 -0.043 0.000 1.099 257 A HN 0.472 nan 8.150 nan 0.000 0.860 258 V N -1.634 118.147 119.914 -0.221 0.000 2.379 258 V HA 0.038 4.157 4.120 -0.000 0.000 0.245 258 V C 1.193 177.029 176.094 -0.430 0.000 1.044 258 V CA 1.914 63.953 62.300 -0.434 0.000 1.036 258 V CB -0.473 30.880 31.823 -0.783 0.000 0.664 258 V HN 0.524 nan 8.190 nan 0.000 0.453 259 F N 0.813 120.780 119.950 0.028 0.000 2.404 259 F HA 0.462 4.989 4.527 -0.000 0.000 0.339 259 F C 1.030 176.859 175.800 0.048 0.000 1.105 259 F CA -1.121 56.904 58.000 0.042 0.000 1.087 259 F CB 0.670 39.700 39.000 0.050 0.000 1.143 259 F HN -0.029 nan 8.300 nan 0.000 0.491 260 T N -1.746 112.959 114.554 0.250 0.000 2.748 260 T HA 0.041 4.391 4.350 -0.000 0.000 0.304 260 T C 0.844 175.661 174.700 0.194 0.000 1.041 260 T CA -0.590 61.617 62.100 0.179 0.000 1.033 260 T CB 0.658 69.622 68.868 0.159 0.000 0.995 260 T HN 0.517 nan 8.240 nan 0.000 0.536 261 D N 0.074 120.581 120.400 0.178 0.000 2.144 261 D HA -0.056 4.584 4.640 -0.000 0.000 0.199 261 D C 1.893 178.428 176.300 0.392 0.000 0.984 261 D CA 0.689 54.834 54.000 0.242 0.000 0.834 261 D CB -0.317 40.555 40.800 0.121 0.000 0.955 261 D HN 0.426 nan 8.370 nan 0.000 0.465 262 L N 1.202 122.647 121.223 0.370 0.000 2.093 262 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 262 L C 1.906 178.793 176.870 0.028 0.000 1.085 262 L CA 1.644 56.573 54.840 0.148 0.000 0.755 262 L CB -0.276 41.850 42.059 0.112 0.000 0.904 262 L HN -0.064 nan 8.230 nan 0.000 0.435 263 E N -0.487 119.772 120.200 0.099 0.000 2.072 263 E HA -0.215 4.135 4.350 -0.000 0.000 0.191 263 E C 2.258 178.854 176.600 -0.007 0.000 0.985 263 E CA 1.578 58.015 56.400 0.062 0.000 0.801 263 E CB -0.191 29.596 29.700 0.146 0.000 0.750 263 E HN 0.532 nan 8.360 nan 0.000 0.452 264 I N 0.729 121.323 120.570 0.041 0.000 2.179 264 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 264 I C 2.417 178.530 176.117 -0.007 0.000 1.088 264 I CA 0.541 61.849 61.300 0.014 0.000 1.357 264 I CB -0.140 37.904 38.000 0.072 0.000 1.051 264 I HN 0.139 nan 8.210 nan 0.000 0.409 265 L N 1.176 122.384 121.223 -0.025 0.000 2.012 265 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 265 L C 2.590 179.469 176.870 0.015 0.000 1.073 265 L CA 2.286 57.066 54.840 -0.100 0.000 0.748 265 L CB -0.833 41.019 42.059 -0.346 0.000 0.891 265 L HN 0.217 nan 8.230 nan 0.000 0.431 266 A N -0.556 122.250 122.820 -0.024 0.000 1.883 266 A HA -0.174 4.145 4.320 -0.000 0.000 0.217 266 A C 2.449 180.117 177.584 0.139 0.000 1.186 266 A CA 2.256 54.328 52.037 0.058 0.000 0.624 266 A CB -1.313 17.701 19.000 0.022 0.000 0.822 266 A HN 0.615 nan 8.150 nan 0.000 0.444 267 A N -0.288 122.565 122.820 0.054 0.000 1.898 267 A HA -0.047 4.273 4.320 -0.000 0.000 0.216 267 A C 2.137 179.774 177.584 0.089 0.000 1.181 267 A CA 1.539 53.592 52.037 0.027 0.000 0.620 267 A CB -0.591 18.362 19.000 -0.078 0.000 0.819 267 A HN 0.506 nan 8.150 nan 0.000 0.442 268 I N -2.071 118.582 120.570 0.138 0.000 2.252 268 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 268 I C 2.328 178.627 176.117 0.303 0.000 1.102 268 I CA 1.292 62.717 61.300 0.209 0.000 1.385 268 I CB -0.342 37.801 38.000 0.238 0.000 1.064 268 I HN 0.408 nan 8.210 nan 0.000 0.414 269 F N 1.990 122.079 119.950 0.231 0.000 2.095 269 F HA -0.258 4.269 4.527 -0.000 0.000 0.298 269 F C 2.514 178.401 175.800 0.145 0.000 1.104 269 F CA 1.460 59.599 58.000 0.232 0.000 1.232 269 F CB -0.384 38.781 39.000 0.275 0.000 0.987 269 F HN 0.011 nan 8.300 nan 0.000 0.475 270 A N 0.471 123.399 122.820 0.180 0.000 1.883 270 A HA -0.159 4.160 4.320 -0.000 0.000 0.217 270 A C 2.444 180.038 177.584 0.017 0.000 1.186 270 A CA 2.178 54.258 52.037 0.070 0.000 0.624 270 A CB -1.662 17.411 19.000 0.121 0.000 0.822 270 A HN 0.534 nan 8.150 nan 0.000 0.444 271 A N -0.225 122.602 122.820 0.011 0.000 1.883 271 A HA 0.106 4.426 4.320 -0.000 0.000 0.217 271 A C 2.533 180.165 177.584 0.079 0.000 1.186 271 A CA 2.359 54.380 52.037 -0.027 0.000 0.624 271 A CB -1.107 17.857 19.000 -0.060 0.000 0.822 271 A HN 1.169 nan 8.150 nan 0.000 0.444 272 A N 0.378 123.196 122.820 -0.003 0.000 1.933 272 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 272 A C 2.059 179.613 177.584 -0.050 0.000 1.175 272 A CA 1.590 53.598 52.037 -0.048 0.000 0.628 272 A CB -0.740 18.220 19.000 -0.066 0.000 0.814 272 A HN 1.081 nan 8.150 nan 0.000 0.444 273 I N -2.984 117.476 120.570 -0.182 0.000 3.728 273 I HA 0.014 4.184 4.170 -0.000 0.000 0.307 273 I C 1.918 177.984 176.117 -0.084 0.000 1.276 273 I CA 0.840 62.026 61.300 -0.189 0.000 1.285 273 I CB -0.557 37.178 38.000 -0.441 0.000 1.038 273 I HN 0.502 nan 8.210 nan 0.000 0.445 274 H N 0.123 119.146 119.070 -0.077 0.000 2.545 274 H HA -0.030 4.526 4.556 -0.000 0.000 0.282 274 H C 0.042 175.209 175.328 -0.268 0.000 1.020 274 H CA 1.002 57.013 56.048 -0.063 0.000 1.243 274 H CB -0.159 29.597 29.762 -0.009 0.000 1.377 274 H HN 0.395 nan 8.280 nan 0.000 0.581 275 D N 1.024 120.904 120.400 -0.867 0.000 2.582 275 D HA 0.116 4.756 4.640 -0.000 0.000 0.246 275 D C -0.133 175.646 176.300 -0.869 0.000 1.334 275 D CA -0.267 53.058 54.000 -1.125 0.000 0.805 275 D CB 0.930 41.471 40.800 -0.433 0.000 1.087 275 D HN 0.117 nan 8.370 nan 0.000 0.499 276 V N 1.245 120.667 119.914 -0.821 0.000 2.740 276 V HA 0.030 4.150 4.120 -0.000 0.000 0.303 276 V C 0.687 176.512 176.094 -0.448 0.000 1.054 276 V CA 0.606 62.228 62.300 -1.130 0.000 1.106 276 V CB 0.969 32.348 31.823 -0.740 0.000 0.957 276 V HN 0.337 nan 8.190 nan 0.000 0.486 277 D N 2.742 122.883 120.400 -0.430 0.000 2.945 277 D HA -0.221 4.419 4.640 -0.000 0.000 0.225 277 D C 0.114 176.345 176.300 -0.114 0.000 1.158 277 D CA 1.249 55.201 54.000 -0.080 0.000 0.805 277 D CB -1.430 39.473 40.800 0.171 0.000 1.098 277 D HN 0.862 nan 8.370 nan 0.000 0.426 278 H N -0.116 118.792 119.070 -0.271 0.000 2.803 278 H HA 0.170 4.726 4.556 -0.000 0.000 0.330 278 H C -1.562 173.528 175.328 -0.397 0.000 1.057 278 H CA -0.625 55.345 56.048 -0.129 0.000 1.458 278 H CB 1.307 31.026 29.762 -0.072 0.000 1.470 278 H HN 0.111 nan 8.280 nan 0.000 0.560 279 P HA 0.108 nan 4.420 nan 0.000 0.255 279 P C 0.549 177.952 177.300 0.171 0.000 1.248 279 P CA 1.070 64.192 63.100 0.037 0.000 0.807 279 P CB 0.619 32.343 31.700 0.041 0.000 1.150 280 G N -0.091 108.958 108.800 0.415 0.000 2.132 280 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.234 280 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.234 280 G C 0.005 174.994 174.900 0.148 0.000 0.989 280 G CA 0.061 45.307 45.100 0.244 0.000 0.676 280 G HN 0.553 nan 8.290 nan 0.000 0.522 281 V N -2.136 117.851 119.914 0.122 0.000 3.040 281 V HA 0.965 5.085 4.120 -0.000 0.000 0.312 281 V C 0.557 176.695 176.094 0.074 0.000 1.115 281 V CA -0.058 62.205 62.300 -0.062 0.000 0.998 281 V CB 1.570 33.097 31.823 -0.494 0.000 1.042 281 V HN 1.425 nan 8.190 nan 0.000 0.433 282 S N 1.478 117.228 115.700 0.083 0.000 2.624 282 S HA 0.287 4.757 4.470 -0.000 0.000 0.263 282 S C 0.803 175.461 174.600 0.098 0.000 1.287 282 S CA -0.084 58.179 58.200 0.105 0.000 0.990 282 S CB 0.510 63.760 63.200 0.083 0.000 0.950 282 S HN 0.820 nan 8.310 nan 0.000 0.561 283 N N 0.693 119.426 118.700 0.055 0.000 2.104 283 N HA -0.158 4.582 4.740 -0.000 0.000 0.190 283 N C 1.725 177.274 175.510 0.065 0.000 1.024 283 N CA 1.617 54.689 53.050 0.036 0.000 0.853 283 N CB -0.711 37.787 38.487 0.018 0.000 1.008 283 N HN 0.757 nan 8.380 nan 0.000 0.424 284 Q N -0.032 119.814 119.800 0.076 0.000 2.119 284 Q HA 0.001 4.341 4.340 -0.000 0.000 0.201 284 Q C 1.806 177.860 176.000 0.090 0.000 0.972 284 Q CA 0.947 56.788 55.803 0.063 0.000 0.847 284 Q CB -0.491 28.276 28.738 0.048 0.000 0.903 284 Q HN 0.373 nan 8.270 nan 0.000 0.433 285 F N -0.087 119.859 119.950 -0.006 0.000 2.102 285 F HA -0.153 4.374 4.527 -0.000 0.000 0.298 285 F C 1.502 177.299 175.800 -0.005 0.000 1.105 285 F CA 1.344 59.344 58.000 -0.000 0.000 1.239 285 F CB -0.155 38.852 39.000 0.013 0.000 0.991 285 F HN 0.091 nan 8.300 nan 0.000 0.474 286 L N -0.074 121.293 121.223 0.241 0.000 2.079 286 L HA -0.257 4.082 4.340 -0.000 0.000 0.210 286 L C 2.447 179.312 176.870 -0.009 0.000 1.081 286 L CA 1.448 56.350 54.840 0.103 0.000 0.752 286 L CB -0.734 41.373 42.059 0.080 0.000 0.896 286 L HN 0.212 nan 8.230 nan 0.000 0.433 287 I N -0.240 120.324 120.570 -0.009 0.000 2.202 287 I HA -0.240 3.929 4.170 -0.000 0.000 0.242 287 I C 2.052 178.128 176.117 -0.068 0.000 1.091 287 I CA 1.062 62.346 61.300 -0.027 0.000 1.368 287 I CB -0.366 37.628 38.000 -0.009 0.000 1.058 287 I HN 0.302 nan 8.210 nan 0.000 0.410 288 N N 0.348 118.984 118.700 -0.106 0.000 2.309 288 N HA -0.112 4.628 4.740 -0.000 0.000 0.182 288 N C 1.663 177.055 175.510 -0.196 0.000 1.018 288 N CA 1.733 54.698 53.050 -0.142 0.000 0.876 288 N CB -0.380 38.013 38.487 -0.157 0.000 0.972 288 N HN 0.447 nan 8.380 nan 0.000 0.434 289 T N -2.533 111.862 114.554 -0.265 0.000 3.086 289 T HA 0.127 4.477 4.350 -0.000 0.000 0.250 289 T C 0.220 174.838 174.700 -0.137 0.000 1.074 289 T CA -0.391 61.549 62.100 -0.266 0.000 0.988 289 T CB -0.097 68.531 68.868 -0.400 0.000 0.988 289 T HN 0.040 nan 8.240 nan 0.000 0.530 290 N N 2.348 120.988 118.700 -0.100 0.000 2.727 290 N HA -0.160 4.580 4.740 -0.000 0.000 0.249 290 N C 0.119 175.600 175.510 -0.048 0.000 1.048 290 N CA 1.016 54.029 53.050 -0.062 0.000 0.714 290 N CB -1.760 36.693 38.487 -0.055 0.000 0.959 290 N HN 0.892 nan 8.380 nan 0.000 0.544 291 S N -0.743 114.932 115.700 -0.041 0.000 2.589 291 S HA 0.141 4.611 4.470 -0.000 0.000 0.265 291 S C 1.404 175.986 174.600 -0.030 0.000 1.342 291 S CA -0.449 57.738 58.200 -0.021 0.000 1.005 291 S CB 1.558 64.762 63.200 0.007 0.000 0.909 291 S HN 0.142 nan 8.310 nan 0.000 0.555 292 E N 0.714 120.894 120.200 -0.033 0.000 2.118 292 E HA -0.118 4.232 4.350 -0.000 0.000 0.195 292 E C 1.932 178.488 176.600 -0.072 0.000 0.992 292 E CA 1.162 57.531 56.400 -0.052 0.000 0.804 292 E CB -0.462 29.207 29.700 -0.052 0.000 0.741 292 E HN 0.676 nan 8.360 nan 0.000 0.458 293 L N 0.336 121.520 121.223 -0.064 0.000 2.056 293 L HA -0.140 4.199 4.340 -0.000 0.000 0.207 293 L C 2.582 179.470 176.870 0.030 0.000 1.078 293 L CA 1.076 55.893 54.840 -0.039 0.000 0.749 293 L CB -0.484 41.533 42.059 -0.071 0.000 0.901 293 L HN 0.064 nan 8.230 nan 0.000 0.433 294 A N -0.011 122.816 122.820 0.012 0.000 1.930 294 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 294 A C 2.234 179.818 177.584 0.001 0.000 1.175 294 A CA 1.301 53.353 52.037 0.025 0.000 0.627 294 A CB -0.615 18.389 19.000 0.006 0.000 0.815 294 A HN 0.352 nan 8.150 nan 0.000 0.443 295 L N -1.716 119.486 121.223 -0.034 0.000 2.093 295 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 295 L C 2.716 179.526 176.870 -0.100 0.000 1.085 295 L CA 1.599 56.406 54.840 -0.054 0.000 0.755 295 L CB -0.366 41.659 42.059 -0.056 0.000 0.904 295 L HN 0.505 nan 8.230 nan 0.000 0.435 296 M N -0.978 118.518 119.600 -0.173 0.000 2.117 296 M HA -0.212 4.268 4.480 -0.000 0.000 0.262 296 M C 1.240 177.283 176.300 -0.428 0.000 1.065 296 M CA 1.952 57.036 55.300 -0.360 0.000 1.114 296 M CB -0.148 32.117 32.600 -0.558 0.000 1.361 296 M HN 0.096 nan 8.290 nan 0.000 0.408 297 Y N 0.382 120.669 120.300 -0.023 0.000 2.555 297 Y HA 0.343 4.892 4.550 -0.000 0.000 0.259 297 Y C 0.364 176.255 175.900 -0.015 0.000 1.179 297 Y CA -0.701 57.389 58.100 -0.017 0.000 1.230 297 Y CB -0.376 38.071 38.460 -0.022 0.000 1.146 297 Y HN 0.312 nan 8.280 nan 0.000 0.526 298 N N 1.203 119.947 118.700 0.072 0.000 2.735 298 N HA -0.245 4.495 4.740 -0.000 0.000 0.248 298 N C -0.579 174.962 175.510 0.052 0.000 1.083 298 N CA 1.427 54.504 53.050 0.045 0.000 0.703 298 N CB -1.108 37.403 38.487 0.040 0.000 1.005 298 N HN 0.478 nan 8.380 nan 0.000 0.550 299 D N -1.936 118.499 120.400 0.059 0.000 3.046 299 D HA -0.220 4.420 4.640 -0.000 0.000 0.210 299 D C 0.149 176.472 176.300 0.039 0.000 1.124 299 D CA 1.843 55.868 54.000 0.041 0.000 0.986 299 D CB -0.831 39.981 40.800 0.020 0.000 1.118 299 D HN 0.758 nan 8.370 nan 0.000 0.416 300 E N 0.136 120.369 120.200 0.054 0.000 2.113 300 E HA 0.506 4.856 4.350 -0.000 0.000 0.273 300 E C -0.331 176.267 176.600 -0.003 0.000 0.924 300 E CA -0.426 55.991 56.400 0.029 0.000 0.764 300 E CB 0.886 30.606 29.700 0.033 0.000 1.104 300 E HN 0.018 nan 8.360 nan 0.000 0.406 301 S N 2.722 118.410 115.700 -0.020 0.000 3.378 301 S HA -0.166 4.304 4.470 -0.000 0.000 0.365 301 S C 1.150 175.667 174.600 -0.138 0.000 0.951 301 S CA 0.461 58.627 58.200 -0.058 0.000 1.274 301 S CB -1.410 61.756 63.200 -0.056 0.000 0.915 301 S HN 0.489 nan 8.310 nan 0.000 0.513 302 V N 0.782 120.638 119.914 -0.097 0.000 2.233 302 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 302 V C 2.242 178.176 176.094 -0.267 0.000 1.050 302 V CA 2.474 64.707 62.300 -0.111 0.000 1.010 302 V CB -0.464 31.358 31.823 -0.002 0.000 0.637 302 V HN 0.691 nan 8.190 nan 0.000 0.444 303 L N -0.482 120.579 121.223 -0.270 0.000 2.046 303 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 303 L C 2.604 179.013 176.870 -0.768 0.000 1.077 303 L CA 1.601 56.138 54.840 -0.505 0.000 0.747 303 L CB -0.578 41.232 42.059 -0.414 0.000 0.896 303 L HN 0.322 nan 8.230 nan 0.000 0.432 304 E N -0.199 119.787 120.200 -0.357 0.000 2.106 304 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 304 E C 1.997 178.469 176.600 -0.213 0.000 0.984 304 E CA 0.794 57.112 56.400 -0.137 0.000 0.806 304 E CB -0.215 29.496 29.700 0.020 0.000 0.750 304 E HN 0.345 nan 8.360 nan 0.000 0.458 305 N N -0.013 118.456 118.700 -0.385 0.000 2.120 305 N HA -0.179 4.561 4.740 -0.000 0.000 0.188 305 N C 1.783 177.005 175.510 -0.481 0.000 1.024 305 N CA 1.203 53.935 53.050 -0.529 0.000 0.852 305 N CB -0.238 37.616 38.487 -1.055 0.000 1.003 305 N HN 0.262 nan 8.380 nan 0.000 0.424 306 H N 0.893 119.587 119.070 -0.626 0.000 2.353 306 H HA -0.055 4.501 4.556 -0.000 0.000 0.300 306 H C 1.814 177.053 175.328 -0.148 0.000 1.090 306 H CA 1.754 57.644 56.048 -0.263 0.000 1.327 306 H CB -0.139 29.491 29.762 -0.220 0.000 1.383 306 H HN 0.283 nan 8.280 nan 0.000 0.508 307 H N 0.002 118.960 119.070 -0.186 0.000 2.353 307 H HA -0.106 4.450 4.556 -0.000 0.000 0.300 307 H C 2.645 177.889 175.328 -0.140 0.000 1.090 307 H CA 1.454 57.365 56.048 -0.228 0.000 1.327 307 H CB -0.609 29.079 29.762 -0.124 0.000 1.383 307 H HN 0.346 nan 8.280 nan 0.000 0.508 308 L N 0.206 121.484 121.223 0.092 0.000 2.012 308 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 308 L C 2.893 179.913 176.870 0.250 0.000 1.073 308 L CA 1.173 56.139 54.840 0.211 0.000 0.748 308 L CB -0.572 41.613 42.059 0.210 0.000 0.891 308 L HN 0.232 nan 8.230 nan 0.000 0.431 309 A N -0.479 122.414 122.820 0.123 0.000 1.883 309 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 309 A C 2.326 179.962 177.584 0.087 0.000 1.186 309 A CA 2.073 54.201 52.037 0.150 0.000 0.624 309 A CB -0.920 18.195 19.000 0.192 0.000 0.822 309 A HN 0.213 nan 8.150 nan 0.000 0.444 310 V N -0.205 119.658 119.914 -0.086 0.000 2.307 310 V HA -0.158 3.962 4.120 -0.000 0.000 0.245 310 V C 2.820 178.853 176.094 -0.101 0.000 1.045 310 V CA 1.957 64.167 62.300 -0.151 0.000 1.024 310 V CB -1.449 30.183 31.823 -0.318 0.000 0.651 310 V HN 0.619 nan 8.190 nan 0.000 0.449 311 G N -0.990 107.767 108.800 -0.070 0.000 2.422 311 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.218 311 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.218 311 G C 1.466 176.391 174.900 0.042 0.000 1.146 311 G CA 0.707 45.760 45.100 -0.078 0.000 0.769 311 G HN 0.469 nan 8.290 nan 0.000 0.547 312 F N 0.769 120.830 119.950 0.187 0.000 2.293 312 F HA 0.214 4.741 4.527 -0.000 0.000 0.297 312 F C 2.652 178.538 175.800 0.144 0.000 1.089 312 F CA 0.928 59.055 58.000 0.212 0.000 1.377 312 F CB 0.095 39.202 39.000 0.178 0.000 1.051 312 F HN 0.006 nan 8.300 nan 0.000 0.511 313 K N 0.243 120.786 120.400 0.238 0.000 2.147 313 K HA -0.105 4.215 4.320 -0.000 0.000 0.205 313 K C 1.907 178.563 176.600 0.094 0.000 1.049 313 K CA 0.995 57.366 56.287 0.140 0.000 0.936 313 K CB -0.343 32.209 32.500 0.088 0.000 0.722 313 K HN 0.299 nan 8.250 nan 0.000 0.446 314 L N 0.802 122.062 121.223 0.062 0.000 2.362 314 L HA -0.122 4.218 4.340 -0.000 0.000 0.219 314 L C 1.826 178.810 176.870 0.190 0.000 1.134 314 L CA 0.666 55.524 54.840 0.029 0.000 0.807 314 L CB -0.178 41.781 42.059 -0.167 0.000 0.927 314 L HN 0.181 nan 8.230 nan 0.000 0.447 315 L N -1.013 120.344 121.223 0.224 0.000 2.554 315 L HA -0.059 4.281 4.340 -0.000 0.000 0.226 315 L C 2.385 179.318 176.870 0.104 0.000 1.137 315 L CA 0.061 54.975 54.840 0.123 0.000 0.863 315 L CB -0.262 41.830 42.059 0.054 0.000 0.985 315 L HN 0.275 nan 8.230 nan 0.000 0.451 316 Q N 0.409 120.278 119.800 0.115 0.000 2.224 316 Q HA -0.110 4.230 4.340 -0.000 0.000 0.203 316 Q C 0.724 176.771 176.000 0.079 0.000 0.970 316 Q CA 0.704 56.564 55.803 0.096 0.000 0.865 316 Q CB -0.005 28.787 28.738 0.091 0.000 0.922 316 Q HN 0.393 nan 8.270 nan 0.000 0.445 317 E N 1.039 121.285 120.200 0.077 0.000 2.290 317 E HA 0.000 4.350 4.350 -0.000 0.000 0.277 317 E C 0.355 177.008 176.600 0.088 0.000 1.035 317 E CA 0.097 56.543 56.400 0.076 0.000 0.873 317 E CB 0.735 30.475 29.700 0.067 0.000 1.029 317 E HN 0.060 nan 8.360 nan 0.000 0.419 318 E N 2.405 122.659 120.200 0.089 0.000 2.086 318 E HA -0.293 4.056 4.350 -0.000 0.000 0.200 318 E C 1.178 177.862 176.600 0.141 0.000 1.012 318 E CA 1.385 57.841 56.400 0.092 0.000 0.812 318 E CB -0.215 29.528 29.700 0.072 0.000 0.743 318 E HN 0.581 nan 8.360 nan 0.000 0.453 319 H N -0.827 118.262 119.070 0.032 0.000 2.567 319 H HA 0.036 4.592 4.556 -0.000 0.000 0.276 319 H C 0.740 176.092 175.328 0.039 0.000 1.016 319 H CA 0.168 56.235 56.048 0.032 0.000 1.186 319 H CB -0.119 29.660 29.762 0.027 0.000 1.351 319 H HN 0.149 nan 8.280 nan 0.000 0.605 320 C N -0.281 119.091 119.300 0.120 0.000 3.491 320 C HA 0.132 4.592 4.460 -0.000 0.000 0.298 320 C C 0.435 175.449 174.990 0.040 0.000 1.424 320 C CA -0.547 58.523 59.018 0.087 0.000 1.772 320 C CB -0.264 27.543 27.740 0.111 0.000 2.447 320 C HN 0.428 nan 8.230 nan 0.000 0.670 321 D N 1.995 122.403 120.400 0.012 0.000 2.435 321 D HA 0.124 4.764 4.640 -0.000 0.000 0.230 321 D C 1.326 177.530 176.300 -0.160 0.000 1.215 321 D CA -0.136 53.812 54.000 -0.086 0.000 0.947 321 D CB -0.027 40.775 40.800 0.003 0.000 1.048 321 D HN 0.613 nan 8.370 nan 0.000 0.512 322 I N -0.760 119.555 120.570 -0.425 0.000 3.001 322 I HA -0.023 4.147 4.170 -0.000 0.000 0.268 322 I C 0.363 176.306 176.117 -0.290 0.000 1.267 322 I CA 0.597 61.661 61.300 -0.392 0.000 1.472 322 I CB -0.259 37.400 38.000 -0.569 0.000 1.089 322 I HN 0.040 nan 8.210 nan 0.000 0.468 323 F N 0.703 120.586 119.950 -0.111 0.000 2.664 323 F HA 0.344 4.871 4.527 -0.000 0.000 0.303 323 F C 1.975 177.763 175.800 -0.020 0.000 1.092 323 F CA -0.483 57.461 58.000 -0.093 0.000 1.305 323 F CB -0.394 38.509 39.000 -0.163 0.000 1.054 323 F HN 0.059 nan 8.300 nan 0.000 0.565 324 M N 0.532 120.216 119.600 0.140 0.000 2.108 324 M HA -0.274 4.205 4.480 -0.000 0.000 0.257 324 M C 1.040 177.409 176.300 0.115 0.000 1.071 324 M CA 1.933 57.299 55.300 0.109 0.000 1.093 324 M CB -0.107 32.540 32.600 0.078 0.000 1.345 324 M HN 0.003 nan 8.290 nan 0.000 0.403 325 N N 0.618 119.399 118.700 0.136 0.000 2.322 325 N HA 0.150 4.890 4.740 -0.000 0.000 0.194 325 N C -0.398 175.202 175.510 0.150 0.000 1.126 325 N CA 0.102 53.230 53.050 0.129 0.000 0.845 325 N CB 0.042 38.605 38.487 0.127 0.000 0.976 325 N HN 0.225 nan 8.380 nan 0.000 0.475 326 L N 0.959 122.277 121.223 0.158 0.000 2.464 326 L HA 0.113 4.452 4.340 -0.000 0.000 0.264 326 L C 1.422 178.341 176.870 0.081 0.000 1.199 326 L CA 0.047 54.963 54.840 0.127 0.000 0.818 326 L CB 0.399 42.479 42.059 0.035 0.000 1.102 326 L HN 0.097 nan 8.230 nan 0.000 0.473 327 T N -1.630 112.963 114.554 0.065 0.000 2.849 327 T HA 0.193 4.543 4.350 -0.000 0.000 0.284 327 T C 1.124 175.836 174.700 0.020 0.000 1.004 327 T CA -0.557 61.568 62.100 0.042 0.000 1.021 327 T CB 0.622 69.512 68.868 0.035 0.000 1.013 327 T HN 0.568 nan 8.240 nan 0.000 0.527 328 K N 0.357 120.766 120.400 0.016 0.000 2.044 328 K HA -0.207 4.113 4.320 -0.000 0.000 0.210 328 K C 2.236 178.828 176.600 -0.013 0.000 1.049 328 K CA 1.835 58.125 56.287 0.005 0.000 0.927 328 K CB -0.208 32.296 32.500 0.006 0.000 0.713 328 K HN 0.640 nan 8.250 nan 0.000 0.443 329 K N 0.986 121.379 120.400 -0.012 0.000 2.057 329 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 329 K C 1.959 178.537 176.600 -0.037 0.000 1.049 329 K CA 1.652 57.924 56.287 -0.025 0.000 0.931 329 K CB -0.065 32.424 32.500 -0.017 0.000 0.714 329 K HN 0.223 nan 8.250 nan 0.000 0.440 330 Q N -0.145 119.640 119.800 -0.026 0.000 2.050 330 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 330 Q C 2.281 178.212 176.000 -0.116 0.000 0.980 330 Q CA 1.668 57.443 55.803 -0.046 0.000 0.840 330 Q CB -0.101 28.634 28.738 -0.004 0.000 0.898 330 Q HN 0.283 nan 8.270 nan 0.000 0.424 331 R N 0.400 120.838 120.500 -0.103 0.000 2.073 331 R HA -0.190 4.150 4.340 -0.000 0.000 0.234 331 R C 2.406 178.640 176.300 -0.110 0.000 1.134 331 R CA 1.596 57.614 56.100 -0.136 0.000 0.952 331 R CB -0.283 29.988 30.300 -0.049 0.000 0.850 331 R HN 0.373 nan 8.270 nan 0.000 0.433 332 Q N 0.228 119.982 119.800 -0.077 0.000 2.084 332 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 332 Q C 1.426 177.375 176.000 -0.086 0.000 0.978 332 Q CA 2.072 57.829 55.803 -0.077 0.000 0.844 332 Q CB 0.020 28.721 28.738 -0.061 0.000 0.898 332 Q HN 0.230 nan 8.270 nan 0.000 0.426 333 T N 1.850 116.351 114.554 -0.088 0.000 2.777 333 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 333 T C 1.829 176.494 174.700 -0.059 0.000 1.040 333 T CA 1.119 63.169 62.100 -0.084 0.000 1.141 333 T CB -0.286 68.535 68.868 -0.079 0.000 0.868 333 T HN 0.340 nan 8.240 nan 0.000 0.444 334 L N 0.992 122.149 121.223 -0.111 0.000 2.012 334 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 334 L C 2.736 179.601 176.870 -0.009 0.000 1.073 334 L CA 1.711 56.470 54.840 -0.136 0.000 0.748 334 L CB -0.243 41.581 42.059 -0.392 0.000 0.891 334 L HN 0.113 nan 8.230 nan 0.000 0.431 335 R N 0.100 120.587 120.500 -0.021 0.000 2.073 335 R HA -0.262 4.078 4.340 -0.000 0.000 0.234 335 R C 2.460 178.748 176.300 -0.021 0.000 1.134 335 R CA 2.113 58.198 56.100 -0.025 0.000 0.952 335 R CB -0.316 29.847 30.300 -0.227 0.000 0.850 335 R HN 0.351 nan 8.270 nan 0.000 0.433 336 K N 0.203 120.588 120.400 -0.025 0.000 2.032 336 K HA -0.179 4.141 4.320 -0.000 0.000 0.209 336 K C 2.097 178.756 176.600 0.098 0.000 1.048 336 K CA 2.120 58.418 56.287 0.019 0.000 0.927 336 K CB -0.079 32.419 32.500 -0.003 0.000 0.712 336 K HN 0.244 nan 8.250 nan 0.000 0.441 337 M N 0.159 119.836 119.600 0.129 0.000 2.132 337 M HA -0.145 4.335 4.480 -0.000 0.000 0.263 337 M C 2.170 178.560 176.300 0.151 0.000 1.065 337 M CA 1.200 56.596 55.300 0.159 0.000 1.122 337 M CB -0.124 32.568 32.600 0.153 0.000 1.365 337 M HN -0.009 nan 8.290 nan 0.000 0.411 338 V N 0.772 120.809 119.914 0.205 0.000 2.358 338 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 338 V C 2.238 178.489 176.094 0.262 0.000 1.047 338 V CA 1.602 64.078 62.300 0.294 0.000 1.035 338 V CB -0.516 31.625 31.823 0.529 0.000 0.658 338 V HN 0.415 nan 8.190 nan 0.000 0.452 339 I N 0.145 120.845 120.570 0.217 0.000 2.179 339 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 339 I C 2.510 178.691 176.117 0.106 0.000 1.088 339 I CA 1.951 63.337 61.300 0.143 0.000 1.357 339 I CB -0.479 37.550 38.000 0.049 0.000 1.051 339 I HN 0.383 nan 8.210 nan 0.000 0.409 340 D N 0.944 121.401 120.400 0.096 0.000 2.104 340 D HA -0.218 4.422 4.640 -0.000 0.000 0.194 340 D C 2.297 178.635 176.300 0.064 0.000 0.994 340 D CA 1.708 55.751 54.000 0.072 0.000 0.830 340 D CB 0.001 40.849 40.800 0.080 0.000 0.959 340 D HN 0.259 nan 8.370 nan 0.000 0.452 341 M N -0.334 119.314 119.600 0.079 0.000 2.132 341 M HA -0.121 4.358 4.480 -0.000 0.000 0.263 341 M C 2.400 178.745 176.300 0.075 0.000 1.065 341 M CA 0.687 56.023 55.300 0.060 0.000 1.122 341 M CB 0.086 32.721 32.600 0.058 0.000 1.365 341 M HN -0.076 nan 8.290 nan 0.000 0.411 342 V N 0.615 120.599 119.914 0.115 0.000 2.379 342 V HA -0.217 3.903 4.120 -0.000 0.000 0.245 342 V C 2.233 178.400 176.094 0.123 0.000 1.044 342 V CA 1.371 63.759 62.300 0.146 0.000 1.036 342 V CB -0.552 31.381 31.823 0.184 0.000 0.664 342 V HN 0.451 nan 8.190 nan 0.000 0.453 343 L N 0.377 121.651 121.223 0.084 0.000 2.131 343 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 343 L C 2.573 179.463 176.870 0.034 0.000 1.092 343 L CA 1.465 56.335 54.840 0.050 0.000 0.759 343 L CB -0.708 41.368 42.059 0.029 0.000 0.903 343 L HN 0.371 nan 8.230 nan 0.000 0.435 344 A N -0.267 122.565 122.820 0.020 0.000 2.216 344 A HA -0.137 4.183 4.320 -0.000 0.000 0.214 344 A C 2.175 179.726 177.584 -0.054 0.000 1.160 344 A CA 1.623 53.640 52.037 -0.034 0.000 0.725 344 A CB -0.769 18.206 19.000 -0.042 0.000 0.784 344 A HN 0.533 nan 8.150 nan 0.000 0.472 345 T N -2.629 111.959 114.554 0.057 0.000 3.129 345 T HA 0.047 4.397 4.350 -0.000 0.000 0.251 345 T C 0.432 175.230 174.700 0.163 0.000 1.117 345 T CA 0.314 62.503 62.100 0.148 0.000 1.034 345 T CB -0.335 68.681 68.868 0.248 0.000 0.968 345 T HN 0.311 nan 8.240 nan 0.000 0.526 346 D N 1.256 121.714 120.400 0.097 0.000 2.371 346 D HA 0.088 4.728 4.640 -0.000 0.000 0.256 346 D C 1.184 177.541 176.300 0.096 0.000 1.193 346 D CA -0.466 53.593 54.000 0.098 0.000 0.881 346 D CB 0.789 41.621 40.800 0.054 0.000 1.143 346 D HN -0.096 nan 8.370 nan 0.000 0.473 347 M N 2.708 122.393 119.600 0.142 0.000 2.279 347 M HA -0.162 4.318 4.480 -0.000 0.000 0.264 347 M C 2.085 178.473 176.300 0.146 0.000 1.062 347 M CA 0.923 56.326 55.300 0.172 0.000 1.099 347 M CB -1.366 31.341 32.600 0.178 0.000 1.394 347 M HN 0.590 nan 8.290 nan 0.000 0.426 348 S N -0.237 115.523 115.700 0.099 0.000 2.465 348 S HA -0.124 4.346 4.470 -0.000 0.000 0.241 348 S C 1.578 176.217 174.600 0.067 0.000 1.000 348 S CA 0.889 59.136 58.200 0.078 0.000 0.964 348 S CB -0.203 63.028 63.200 0.052 0.000 0.763 348 S HN 0.369 nan 8.310 nan 0.000 0.512 349 K N 0.193 120.624 120.400 0.053 0.000 2.367 349 K HA 0.138 4.458 4.320 -0.000 0.000 0.194 349 K C 1.537 178.137 176.600 -0.000 0.000 1.027 349 K CA 0.618 56.911 56.287 0.010 0.000 1.075 349 K CB -0.433 32.050 32.500 -0.029 0.000 0.845 349 K HN 0.691 nan 8.250 nan 0.000 0.529 350 H N 1.759 120.809 119.070 -0.035 0.000 2.319 350 H HA -0.033 4.523 4.556 -0.000 0.000 0.299 350 H C 1.879 177.226 175.328 0.032 0.000 1.092 350 H CA 1.875 57.915 56.048 -0.013 0.000 1.302 350 H CB 0.162 30.007 29.762 0.138 0.000 1.373 350 H HN -0.117 nan 8.280 nan 0.000 0.497 351 M N -0.091 119.456 119.600 -0.088 0.000 2.108 351 M HA -0.165 4.315 4.480 -0.000 0.000 0.261 351 M C 2.644 178.859 176.300 -0.141 0.000 1.066 351 M CA 1.764 56.974 55.300 -0.149 0.000 1.107 351 M CB -1.308 31.298 32.600 0.009 0.000 1.356 351 M HN 0.461 nan 8.290 nan 0.000 0.406 352 S N 0.182 115.831 115.700 -0.084 0.000 2.406 352 S HA -0.085 4.385 4.470 -0.000 0.000 0.228 352 S C 1.899 176.450 174.600 -0.082 0.000 1.020 352 S CA 0.607 58.769 58.200 -0.064 0.000 0.965 352 S CB -0.113 63.067 63.200 -0.035 0.000 0.798 352 S HN 0.329 nan 8.310 nan 0.000 0.488 353 L N 1.070 122.223 121.223 -0.117 0.000 2.056 353 L HA 0.124 4.464 4.340 -0.000 0.000 0.207 353 L C 2.204 179.016 176.870 -0.096 0.000 1.078 353 L CA 1.395 56.171 54.840 -0.106 0.000 0.749 353 L CB -0.727 41.241 42.059 -0.151 0.000 0.901 353 L HN 0.411 nan 8.230 nan 0.000 0.433 354 L N -0.351 120.764 121.223 -0.179 0.000 1.994 354 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 354 L C 2.562 179.386 176.870 -0.076 0.000 1.071 354 L CA 2.119 56.873 54.840 -0.143 0.000 0.745 354 L CB -1.303 40.586 42.059 -0.283 0.000 0.892 354 L HN 0.257 nan 8.230 nan 0.000 0.431 355 A N -0.557 122.214 122.820 -0.081 0.000 1.903 355 A HA -0.287 4.033 4.320 -0.000 0.000 0.219 355 A C 1.994 179.561 177.584 -0.028 0.000 1.191 355 A CA 2.264 54.276 52.037 -0.041 0.000 0.638 355 A CB -1.040 17.940 19.000 -0.035 0.000 0.823 355 A HN 0.577 nan 8.150 nan 0.000 0.451 356 D N -0.898 119.483 120.400 -0.031 0.000 2.224 356 D HA -0.061 4.579 4.640 -0.000 0.000 0.205 356 D C 1.784 178.076 176.300 -0.014 0.000 0.965 356 D CA 0.973 54.961 54.000 -0.020 0.000 0.852 356 D CB -0.303 40.485 40.800 -0.020 0.000 0.947 356 D HN 0.377 nan 8.370 nan 0.000 0.494 357 L N 1.135 122.351 121.223 -0.011 0.000 2.005 357 L HA -0.093 4.247 4.340 -0.000 0.000 0.207 357 L C 1.922 178.790 176.870 -0.004 0.000 1.072 357 L CA 1.753 56.596 54.840 0.004 0.000 0.744 357 L CB -0.293 41.783 42.059 0.027 0.000 0.895 357 L HN -0.208 nan 8.230 nan 0.000 0.433 358 K N -1.140 119.257 120.400 -0.005 0.000 2.074 358 K HA -0.192 4.128 4.320 -0.000 0.000 0.209 358 K C 1.912 178.505 176.600 -0.011 0.000 1.048 358 K CA 2.106 58.390 56.287 -0.005 0.000 0.926 358 K CB -0.372 32.128 32.500 -0.001 0.000 0.713 358 K HN 0.435 nan 8.250 nan 0.000 0.444 359 T N 1.299 115.847 114.554 -0.011 0.000 2.674 359 T HA -0.189 4.161 4.350 -0.000 0.000 0.265 359 T C 1.681 176.371 174.700 -0.017 0.000 1.039 359 T CA 1.637 63.730 62.100 -0.012 0.000 1.150 359 T CB -0.144 68.717 68.868 -0.011 0.000 0.864 359 T HN 0.322 nan 8.240 nan 0.000 0.427 360 M N 0.930 120.519 119.600 -0.018 0.000 2.213 360 M HA -0.094 4.385 4.480 -0.000 0.000 0.263 360 M C 2.034 178.312 176.300 -0.038 0.000 1.062 360 M CA 1.480 56.765 55.300 -0.026 0.000 1.105 360 M CB -0.248 32.338 32.600 -0.023 0.000 1.385 360 M HN 0.077 nan 8.290 nan 0.000 0.417 361 V N 0.868 120.758 119.914 -0.039 0.000 2.379 361 V HA -0.230 3.890 4.120 -0.000 0.000 0.245 361 V C 2.024 178.093 176.094 -0.042 0.000 1.044 361 V CA 1.993 64.261 62.300 -0.053 0.000 1.036 361 V CB -0.816 30.975 31.823 -0.053 0.000 0.664 361 V HN 0.532 nan 8.190 nan 0.000 0.453 362 E N 0.441 120.623 120.200 -0.029 0.000 2.108 362 E HA -0.265 4.085 4.350 -0.000 0.000 0.203 362 E C 1.774 178.358 176.600 -0.026 0.000 1.022 362 E CA 2.079 58.465 56.400 -0.023 0.000 0.823 362 E CB -0.187 29.503 29.700 -0.016 0.000 0.744 362 E HN 0.762 nan 8.360 nan 0.000 0.456 363 T N -1.108 113.429 114.554 -0.028 0.000 3.248 363 T HA 0.137 4.486 4.350 -0.000 0.000 0.271 363 T C 0.136 174.814 174.700 -0.037 0.000 1.005 363 T CA -0.675 61.408 62.100 -0.028 0.000 0.902 363 T CB 0.003 68.858 68.868 -0.023 0.000 1.102 363 T HN 0.040 nan 8.240 nan 0.000 0.548 364 K N 1.506 121.878 120.400 -0.047 0.000 2.414 364 K HA 0.171 4.491 4.320 -0.000 0.000 0.272 364 K C -0.801 175.766 176.600 -0.055 0.000 0.993 364 K CA -0.253 55.999 56.287 -0.059 0.000 0.964 364 K CB 0.521 32.974 32.500 -0.079 0.000 0.925 364 K HN 0.163 nan 8.250 nan 0.000 0.487 365 K N 3.006 123.371 120.400 -0.058 0.000 2.478 365 K HA 0.190 4.509 4.320 -0.000 0.000 0.236 365 K C -1.118 175.444 176.600 -0.062 0.000 1.021 365 K CA -0.691 55.564 56.287 -0.053 0.000 1.010 365 K CB 1.751 34.224 32.500 -0.045 0.000 1.331 365 K HN 0.354 nan 8.250 nan 0.000 0.470 366 V N 3.205 123.081 119.914 -0.063 0.000 2.415 366 V HA -0.016 4.104 4.120 -0.000 0.000 0.267 366 V C 1.062 177.122 176.094 -0.056 0.000 1.042 366 V CA -0.375 61.885 62.300 -0.067 0.000 1.000 366 V CB 0.130 31.912 31.823 -0.068 0.000 1.015 366 V HN 0.782 nan 8.190 nan 0.000 0.478 367 T N 2.196 116.716 114.554 -0.058 0.000 2.795 367 T HA 0.069 4.419 4.350 -0.000 0.000 0.314 367 T C 1.618 176.293 174.700 -0.043 0.000 1.069 367 T CA 0.080 62.151 62.100 -0.048 0.000 1.071 367 T CB 0.779 69.617 68.868 -0.050 0.000 0.988 367 T HN 0.842 nan 8.240 nan 0.000 0.543 368 S N 1.670 117.349 115.700 -0.036 0.000 2.380 368 S HA -0.278 4.191 4.470 -0.000 0.000 0.229 368 S C 2.224 176.805 174.600 -0.032 0.000 1.050 368 S CA 1.867 60.049 58.200 -0.031 0.000 1.100 368 S CB -1.746 61.438 63.200 -0.027 0.000 0.984 368 S HN 1.218 nan 8.310 nan 0.000 0.434 369 S N 1.035 116.714 115.700 -0.034 0.000 2.500 369 S HA 0.294 4.764 4.470 -0.000 0.000 0.239 369 S C 1.642 176.219 174.600 -0.038 0.000 0.989 369 S CA 0.870 59.050 58.200 -0.033 0.000 0.951 369 S CB -0.853 62.327 63.200 -0.033 0.000 0.759 369 S HN 1.823 nan 8.310 nan 0.000 0.523 370 G N -0.436 108.338 108.800 -0.044 0.000 2.148 370 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.203 370 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.203 370 G C -0.122 174.740 174.900 -0.063 0.000 0.993 370 G CA -0.163 44.907 45.100 -0.051 0.000 0.661 370 G HN 0.645 nan 8.290 nan 0.000 0.518 371 V N 1.978 121.852 119.914 -0.066 0.000 2.427 371 V HA 0.544 4.664 4.120 -0.000 0.000 0.286 371 V C 1.195 177.232 176.094 -0.095 0.000 1.034 371 V CA -0.820 61.431 62.300 -0.083 0.000 0.893 371 V CB 1.628 33.403 31.823 -0.080 0.000 0.982 371 V HN 0.338 nan 8.190 nan 0.000 0.452 372 L N 4.724 125.877 121.223 -0.117 0.000 2.525 372 L HA 0.088 4.428 4.340 -0.000 0.000 0.278 372 L C -0.077 176.718 176.870 -0.124 0.000 1.218 372 L CA 0.043 54.808 54.840 -0.124 0.000 0.878 372 L CB 0.199 42.167 42.059 -0.151 0.000 1.127 372 L HN 0.451 nan 8.230 nan 0.000 0.492 373 L N 5.649 126.812 121.223 -0.101 0.000 2.260 373 L HA 0.397 4.737 4.340 -0.000 0.000 0.289 373 L C -0.608 176.207 176.870 -0.093 0.000 1.057 373 L CA 0.367 55.152 54.840 -0.091 0.000 0.811 373 L CB 0.514 42.534 42.059 -0.066 0.000 1.184 373 L HN 0.388 nan 8.230 nan 0.000 0.429 374 L N 5.525 126.683 121.223 -0.108 0.000 2.492 374 L HA 0.364 4.704 4.340 -0.000 0.000 0.258 374 L C 0.209 177.037 176.870 -0.071 0.000 1.028 374 L CA -0.377 54.407 54.840 -0.094 0.000 0.900 374 L CB 1.311 43.292 42.059 -0.130 0.000 1.191 374 L HN 0.497 nan 8.230 nan 0.000 0.459 375 D N 0.904 121.280 120.400 -0.041 0.000 2.144 375 D HA -0.014 4.626 4.640 -0.000 0.000 0.207 375 D C 0.541 176.845 176.300 0.007 0.000 0.970 375 D CA 1.016 55.004 54.000 -0.021 0.000 0.853 375 D CB 0.447 41.238 40.800 -0.015 0.000 1.007 375 D HN 0.629 nan 8.370 nan 0.000 0.469 376 N N -0.811 117.902 118.700 0.021 0.000 2.477 376 N HA 0.007 4.747 4.740 -0.000 0.000 0.284 376 N C 0.702 176.267 175.510 0.092 0.000 1.182 376 N CA -0.615 52.474 53.050 0.065 0.000 0.949 376 N CB 1.219 39.745 38.487 0.065 0.000 1.204 376 N HN -0.061 nan 8.380 nan 0.000 0.526 377 Y N 1.537 121.856 120.300 0.031 0.000 2.151 377 Y HA -0.255 4.295 4.550 -0.000 0.000 0.284 377 Y C 2.183 178.114 175.900 0.052 0.000 1.166 377 Y CA 2.294 60.423 58.100 0.048 0.000 1.163 377 Y CB -0.660 37.822 38.460 0.038 0.000 0.974 377 Y HN 0.612 nan 8.280 nan 0.000 0.511 378 T N 0.166 114.718 114.554 -0.003 0.000 2.759 378 T HA -0.176 4.174 4.350 -0.000 0.000 0.269 378 T C 1.185 175.812 174.700 -0.123 0.000 1.042 378 T CA 1.645 63.691 62.100 -0.090 0.000 1.140 378 T CB -0.329 68.563 68.868 0.039 0.000 0.864 378 T HN 0.405 nan 8.240 nan 0.000 0.455 379 D N 0.633 120.993 120.400 -0.067 0.000 2.162 379 D HA 0.041 4.681 4.640 -0.000 0.000 0.203 379 D C 2.394 178.675 176.300 -0.032 0.000 0.967 379 D CA 0.660 54.634 54.000 -0.044 0.000 0.840 379 D CB -0.152 40.632 40.800 -0.027 0.000 0.972 379 D HN 0.306 nan 8.370 nan 0.000 0.482 380 R N 0.007 120.482 120.500 -0.042 0.000 2.066 380 R HA -0.019 4.321 4.340 -0.000 0.000 0.232 380 R C 2.125 178.445 176.300 0.034 0.000 1.131 380 R CA 0.542 56.700 56.100 0.097 0.000 0.955 380 R CB -0.373 30.016 30.300 0.148 0.000 0.851 380 R HN 0.131 nan 8.270 nan 0.000 0.432 381 I N 1.646 122.053 120.570 -0.271 0.000 2.493 381 I HA -0.247 3.923 4.170 -0.000 0.000 0.254 381 I C 2.422 178.468 176.117 -0.119 0.000 1.160 381 I CA 1.428 62.565 61.300 -0.272 0.000 1.445 381 I CB -0.336 37.330 38.000 -0.558 0.000 1.086 381 I HN 0.173 nan 8.210 nan 0.000 0.433 382 Q N -0.329 119.416 119.800 -0.091 0.000 2.079 382 Q HA -0.151 4.189 4.340 -0.000 0.000 0.200 382 Q C 2.155 178.183 176.000 0.047 0.000 0.974 382 Q CA 2.015 57.805 55.803 -0.022 0.000 0.840 382 Q CB -0.022 28.704 28.738 -0.020 0.000 0.898 382 Q HN 0.393 nan 8.270 nan 0.000 0.430 383 V N 1.168 121.142 119.914 0.099 0.000 2.343 383 V HA -0.275 3.845 4.120 -0.000 0.000 0.247 383 V C 2.353 178.562 176.094 0.193 0.000 1.051 383 V CA 1.497 63.924 62.300 0.211 0.000 1.036 383 V CB -0.492 31.509 31.823 0.297 0.000 0.654 383 V HN 0.404 nan 8.190 nan 0.000 0.451 384 L N 0.213 121.471 121.223 0.058 0.000 2.017 384 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 384 L C 2.824 179.669 176.870 -0.042 0.000 1.073 384 L CA 2.208 56.998 54.840 -0.084 0.000 0.745 384 L CB -0.701 41.247 42.059 -0.185 0.000 0.894 384 L HN 0.418 nan 8.230 nan 0.000 0.432 385 R N 0.041 120.532 120.500 -0.015 0.000 2.096 385 R HA -0.156 4.184 4.340 -0.000 0.000 0.235 385 R C 1.810 178.116 176.300 0.010 0.000 1.127 385 R CA 1.756 57.852 56.100 -0.007 0.000 0.968 385 R CB -0.489 29.806 30.300 -0.009 0.000 0.861 385 R HN 0.396 nan 8.270 nan 0.000 0.440 386 N N 0.493 119.218 118.700 0.041 0.000 2.300 386 N HA -0.121 4.619 4.740 -0.000 0.000 0.179 386 N C 1.792 177.218 175.510 -0.140 0.000 1.016 386 N CA 1.333 54.414 53.050 0.051 0.000 0.876 386 N CB -0.070 38.505 38.487 0.148 0.000 0.979 386 N HN 0.355 nan 8.380 nan 0.000 0.432 387 M N 0.876 120.374 119.600 -0.170 0.000 2.086 387 M HA -0.132 4.348 4.480 -0.000 0.000 0.261 387 M C 1.831 177.926 176.300 -0.342 0.000 1.067 387 M CA 1.385 56.403 55.300 -0.471 0.000 1.116 387 M CB 0.024 32.503 32.600 -0.201 0.000 1.348 387 M HN -0.146 nan 8.290 nan 0.000 0.407 388 V N -0.111 119.698 119.914 -0.175 0.000 2.407 388 V HA -0.288 3.831 4.120 -0.000 0.000 0.248 388 V C 2.363 178.384 176.094 -0.121 0.000 1.055 388 V CA 2.285 64.498 62.300 -0.144 0.000 1.049 388 V CB -1.260 30.503 31.823 -0.099 0.000 0.662 388 V HN 0.599 nan 8.190 nan 0.000 0.455 389 H N -0.209 118.756 119.070 -0.176 0.000 2.319 389 H HA -0.198 4.358 4.556 -0.000 0.000 0.299 389 H C 2.267 177.482 175.328 -0.188 0.000 1.092 389 H CA 2.253 58.224 56.048 -0.129 0.000 1.302 389 H CB -0.668 29.051 29.762 -0.071 0.000 1.373 389 H HN 0.427 nan 8.280 nan 0.000 0.497 390 C N 0.387 119.399 119.300 -0.479 0.000 2.429 390 C HA -0.022 4.438 4.460 -0.000 0.000 0.277 390 C C 3.128 178.028 174.990 -0.151 0.000 1.262 390 C CA 1.008 59.598 59.018 -0.714 0.000 1.733 390 C CB -1.375 25.478 27.740 -1.479 0.000 2.010 390 C HN 0.775 nan 8.230 nan 0.000 0.483 391 A N 0.426 123.170 122.820 -0.126 0.000 1.902 391 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 391 A C 1.903 179.452 177.584 -0.057 0.000 1.181 391 A CA 2.310 54.349 52.037 0.003 0.000 0.623 391 A CB -0.755 18.194 19.000 -0.085 0.000 0.818 391 A HN 0.550 nan 8.150 nan 0.000 0.443 392 D N -0.189 120.147 120.400 -0.107 0.000 2.149 392 D HA -0.092 4.548 4.640 -0.000 0.000 0.198 392 D C 1.111 177.473 176.300 0.105 0.000 0.990 392 D CA 0.961 54.953 54.000 -0.014 0.000 0.839 392 D CB -0.146 40.669 40.800 0.026 0.000 0.948 392 D HN 0.392 nan 8.370 nan 0.000 0.460 393 L N 0.466 121.715 121.223 0.044 0.000 2.978 393 L HA 0.192 4.532 4.340 -0.000 0.000 0.239 393 L C 1.349 178.371 176.870 0.253 0.000 1.293 393 L CA -0.034 54.879 54.840 0.121 0.000 1.085 393 L CB 0.188 42.202 42.059 -0.075 0.000 1.432 393 L HN 0.013 nan 8.230 nan 0.000 0.512 394 S N -3.136 112.672 115.700 0.178 0.000 2.517 394 S HA -0.011 4.459 4.470 -0.000 0.000 0.214 394 S C 1.232 175.778 174.600 -0.090 0.000 0.991 394 S CA -0.108 58.184 58.200 0.154 0.000 0.906 394 S CB -0.191 63.112 63.200 0.173 0.000 0.789 394 S HN 0.506 nan 8.310 nan 0.000 0.513 395 N N 2.974 121.605 118.700 -0.116 0.000 2.061 395 N HA -0.072 4.668 4.740 -0.000 0.000 0.193 395 N C -1.306 174.051 175.510 -0.256 0.000 1.030 395 N CA 1.610 54.590 53.050 -0.117 0.000 0.856 395 N CB -0.849 37.659 38.487 0.036 0.000 1.023 395 N HN 0.425 nan 8.380 nan 0.000 0.424 396 P HA -0.054 nan 4.420 nan 0.000 0.233 396 P C 0.974 177.917 177.300 -0.595 0.000 1.167 396 P CA 1.165 63.548 63.100 -1.195 0.000 0.770 396 P CB -0.033 31.280 31.700 -0.645 0.000 0.837 397 T N -4.901 109.432 114.554 -0.370 0.000 3.107 397 T HA 0.143 4.493 4.350 -0.000 0.000 0.249 397 T C 0.844 175.561 174.700 0.029 0.000 1.096 397 T CA -0.038 61.914 62.100 -0.247 0.000 1.012 397 T CB -0.271 68.299 68.868 -0.497 0.000 0.977 397 T HN -0.168 nan 8.240 nan 0.000 0.527 398 K N 2.608 122.988 120.400 -0.032 0.000 2.109 398 K HA 0.422 4.742 4.320 -0.000 0.000 0.243 398 K C 0.654 177.298 176.600 0.074 0.000 1.006 398 K CA -0.347 55.953 56.287 0.022 0.000 0.917 398 K CB 1.191 33.704 32.500 0.022 0.000 1.081 398 K HN 0.437 nan 8.250 nan 0.000 0.468 399 S N 0.441 116.187 115.700 0.077 0.000 2.561 399 S HA -0.100 4.370 4.470 -0.000 0.000 0.294 399 S C 1.378 176.013 174.600 0.058 0.000 1.294 399 S CA -0.305 57.928 58.200 0.055 0.000 1.055 399 S CB 0.197 63.416 63.200 0.032 0.000 0.819 399 S HN 0.551 nan 8.310 nan 0.000 0.503 400 L N 2.547 123.769 121.223 -0.002 0.000 2.081 400 L HA -0.110 4.230 4.340 -0.000 0.000 0.212 400 L C 2.610 179.388 176.870 -0.153 0.000 1.080 400 L CA 2.548 57.343 54.840 -0.075 0.000 0.754 400 L CB -1.049 40.837 42.059 -0.288 0.000 0.893 400 L HN 1.036 nan 8.230 nan 0.000 0.433 401 E N -0.568 119.535 120.200 -0.161 0.000 2.097 401 E HA -0.263 4.087 4.350 -0.000 0.000 0.196 401 E C 2.161 178.642 176.600 -0.200 0.000 1.000 401 E CA 1.911 58.193 56.400 -0.196 0.000 0.804 401 E CB -0.231 29.375 29.700 -0.157 0.000 0.740 401 E HN 0.632 nan 8.360 nan 0.000 0.454 402 L N -0.232 120.945 121.223 -0.078 0.000 2.023 402 L HA -0.156 4.184 4.340 -0.000 0.000 0.205 402 L C 2.664 179.611 176.870 0.130 0.000 1.073 402 L CA 1.139 55.965 54.840 -0.023 0.000 0.745 402 L CB -0.692 41.483 42.059 0.194 0.000 0.900 402 L HN 0.261 nan 8.230 nan 0.000 0.435 403 Y N 1.533 121.915 120.300 0.137 0.000 2.151 403 Y HA -0.281 4.269 4.550 -0.000 0.000 0.284 403 Y C 2.701 178.708 175.900 0.179 0.000 1.166 403 Y CA 1.491 59.755 58.100 0.273 0.000 1.163 403 Y CB -0.467 38.116 38.460 0.205 0.000 0.974 403 Y HN 0.036 nan 8.280 nan 0.000 0.511 404 R N -0.245 120.214 120.500 -0.069 0.000 2.105 404 R HA -0.207 4.133 4.340 -0.000 0.000 0.239 404 R C 2.313 178.506 176.300 -0.178 0.000 1.135 404 R CA 1.835 57.816 56.100 -0.199 0.000 0.967 404 R CB -0.339 29.771 30.300 -0.317 0.000 0.861 404 R HN 0.525 nan 8.270 nan 0.000 0.442 405 Q N -0.829 118.793 119.800 -0.297 0.000 2.119 405 Q HA -0.161 4.178 4.340 -0.000 0.000 0.201 405 Q C 1.777 177.646 176.000 -0.219 0.000 0.972 405 Q CA 1.394 56.915 55.803 -0.469 0.000 0.847 405 Q CB -0.070 27.977 28.738 -1.151 0.000 0.903 405 Q HN 0.463 nan 8.270 nan 0.000 0.433 406 W N 0.421 121.798 121.300 0.129 0.000 2.358 406 W HA -0.172 4.488 4.660 -0.000 0.000 0.303 406 W C 2.420 178.967 176.519 0.047 0.000 1.208 406 W CA 1.083 58.570 57.345 0.236 0.000 1.274 406 W CB -0.376 29.296 29.460 0.353 0.000 1.138 406 W HN 0.071 nan 8.180 nan 0.000 0.515 407 T N 0.106 114.746 114.554 0.143 0.000 2.720 407 T HA -0.218 4.132 4.350 -0.000 0.000 0.268 407 T C 1.044 175.669 174.700 -0.125 0.000 1.037 407 T CA 1.805 63.854 62.100 -0.084 0.000 1.144 407 T CB -0.561 68.206 68.868 -0.168 0.000 0.864 407 T HN 0.046 nan 8.240 nan 0.000 0.444 408 D N 0.850 121.200 120.400 -0.083 0.000 2.133 408 D HA -0.070 4.570 4.640 -0.000 0.000 0.195 408 D C 2.391 178.623 176.300 -0.114 0.000 0.997 408 D CA 1.079 55.018 54.000 -0.101 0.000 0.840 408 D CB -0.193 40.546 40.800 -0.103 0.000 0.947 408 D HN 0.359 nan 8.370 nan 0.000 0.452 409 R N -0.287 120.191 120.500 -0.037 0.000 2.062 409 R HA -0.030 4.310 4.340 -0.000 0.000 0.229 409 R C 2.304 178.521 176.300 -0.139 0.000 1.128 409 R CA 0.477 56.581 56.100 0.007 0.000 0.960 409 R CB -0.345 30.077 30.300 0.204 0.000 0.855 409 R HN 0.118 nan 8.270 nan 0.000 0.432 410 I N 0.821 121.211 120.570 -0.301 0.000 2.286 410 I HA -0.224 3.946 4.170 -0.000 0.000 0.248 410 I C 1.862 177.405 176.117 -0.956 0.000 1.115 410 I CA 1.505 62.292 61.300 -0.855 0.000 1.392 410 I CB -0.013 37.213 38.000 -1.289 0.000 1.065 410 I HN 0.145 nan 8.210 nan 0.000 0.418 411 M N -0.567 118.618 119.600 -0.692 0.000 2.175 411 M HA -0.181 4.299 4.480 -0.000 0.000 0.264 411 M C 2.215 178.099 176.300 -0.693 0.000 1.063 411 M CA 1.434 56.246 55.300 -0.814 0.000 1.119 411 M CB -1.355 30.825 32.600 -0.700 0.000 1.377 411 M HN 0.366 nan 8.290 nan 0.000 0.415 412 E N 0.642 120.626 120.200 -0.359 0.000 2.077 412 E HA -0.243 4.107 4.350 -0.000 0.000 0.193 412 E C 1.952 178.488 176.600 -0.106 0.000 0.989 412 E CA 1.483 57.790 56.400 -0.155 0.000 0.800 412 E CB 0.068 29.718 29.700 -0.083 0.000 0.746 412 E HN 0.571 nan 8.360 nan 0.000 0.452 413 E N -0.750 119.349 120.200 -0.168 0.000 2.047 413 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 413 E C 1.860 178.506 176.600 0.078 0.000 0.987 413 E CA 0.880 57.245 56.400 -0.057 0.000 0.799 413 E CB -0.079 29.567 29.700 -0.090 0.000 0.752 413 E HN 0.227 nan 8.360 nan 0.000 0.449 414 F N 0.272 120.115 119.950 -0.178 0.000 2.095 414 F HA -0.177 4.350 4.527 -0.000 0.000 0.298 414 F C 2.149 177.990 175.800 0.068 0.000 1.104 414 F CA 0.919 58.851 58.000 -0.113 0.000 1.232 414 F CB -1.035 37.827 39.000 -0.230 0.000 0.987 414 F HN 0.126 nan 8.300 nan 0.000 0.475 415 F N 0.353 120.391 119.950 0.147 0.000 2.234 415 F HA -0.156 4.371 4.527 -0.000 0.000 0.299 415 F C 2.526 178.335 175.800 0.015 0.000 1.087 415 F CA 0.874 58.901 58.000 0.046 0.000 1.340 415 F CB -1.589 37.411 39.000 0.000 0.000 1.031 415 F HN 0.143 nan 8.300 nan 0.000 0.500 416 Q N 0.479 120.393 119.800 0.190 0.000 2.119 416 Q HA -0.247 4.093 4.340 -0.000 0.000 0.201 416 Q C 2.276 178.305 176.000 0.048 0.000 0.972 416 Q CA 1.548 57.409 55.803 0.097 0.000 0.847 416 Q CB -0.181 28.592 28.738 0.058 0.000 0.903 416 Q HN 0.565 nan 8.270 nan 0.000 0.433 417 Q N -0.508 119.312 119.800 0.033 0.000 2.084 417 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 417 Q C 1.926 177.939 176.000 0.021 0.000 0.978 417 Q CA 1.715 57.467 55.803 -0.086 0.000 0.844 417 Q CB -0.458 28.214 28.738 -0.110 0.000 0.898 417 Q HN 0.500 nan 8.270 nan 0.000 0.426 418 G N 0.511 109.368 108.800 0.095 0.000 2.442 418 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.219 418 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.219 418 G C 0.882 175.836 174.900 0.090 0.000 1.141 418 G CA 1.128 46.288 45.100 0.101 0.000 0.763 418 G HN 0.409 nan 8.290 nan 0.000 0.554 419 D N 0.540 120.986 120.400 0.076 0.000 2.117 419 D HA -0.026 4.614 4.640 -0.000 0.000 0.198 419 D C 2.506 178.860 176.300 0.091 0.000 0.982 419 D CA 0.806 54.848 54.000 0.070 0.000 0.828 419 D CB -0.153 40.680 40.800 0.055 0.000 0.967 419 D HN 0.298 nan 8.370 nan 0.000 0.464 420 K N 0.587 121.046 120.400 0.098 0.000 2.057 420 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 420 K C 2.080 178.826 176.600 0.244 0.000 1.049 420 K CA 1.054 57.437 56.287 0.159 0.000 0.931 420 K CB -0.055 32.520 32.500 0.124 0.000 0.714 420 K HN 0.233 nan 8.250 nan 0.000 0.440 421 E N 0.385 120.751 120.200 0.276 0.000 2.077 421 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 421 E C 2.179 178.857 176.600 0.130 0.000 0.989 421 E CA 0.933 57.480 56.400 0.245 0.000 0.800 421 E CB -0.039 29.797 29.700 0.227 0.000 0.746 421 E HN 0.198 nan 8.360 nan 0.000 0.452 422 R N 1.166 121.731 120.500 0.109 0.000 2.080 422 R HA -0.216 4.124 4.340 -0.000 0.000 0.236 422 R C 2.241 178.582 176.300 0.068 0.000 1.137 422 R CA 1.807 57.955 56.100 0.079 0.000 0.943 422 R CB -0.096 30.253 30.300 0.081 0.000 0.846 422 R HN 0.122 nan 8.270 nan 0.000 0.431 423 E N -0.029 120.219 120.200 0.079 0.000 2.147 423 E HA -0.226 4.124 4.350 -0.000 0.000 0.199 423 E C 1.715 178.350 176.600 0.059 0.000 1.005 423 E CA 1.504 57.945 56.400 0.068 0.000 0.810 423 E CB 0.118 29.866 29.700 0.081 0.000 0.736 423 E HN 0.295 nan 8.360 nan 0.000 0.460 424 R N -1.394 119.147 120.500 0.068 0.000 2.310 424 R HA 0.100 4.440 4.340 -0.000 0.000 0.202 424 R C 1.049 177.360 176.300 0.017 0.000 0.933 424 R CA 0.476 56.599 56.100 0.039 0.000 1.054 424 R CB 0.576 30.894 30.300 0.030 0.000 0.985 424 R HN 0.281 nan 8.270 nan 0.000 0.489 425 G N 1.502 110.317 108.800 0.025 0.000 2.160 425 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.251 425 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.251 425 G C 0.150 175.053 174.900 0.006 0.000 1.008 425 G CA 0.327 45.435 45.100 0.014 0.000 0.724 425 G HN 0.180 nan 8.290 nan 0.000 0.514 426 M N 0.033 119.639 119.600 0.011 0.000 2.267 426 M HA 0.412 4.892 4.480 -0.000 0.000 0.303 426 M C 0.688 176.997 176.300 0.016 0.000 1.164 426 M CA -0.533 54.765 55.300 -0.002 0.000 1.060 426 M CB 0.511 33.099 32.600 -0.020 0.000 1.455 426 M HN 0.005 nan 8.290 nan 0.000 0.483 427 E N 1.931 122.136 120.200 0.008 0.000 2.376 427 E HA 0.108 4.458 4.350 -0.000 0.000 0.266 427 E C -0.639 175.982 176.600 0.034 0.000 1.009 427 E CA -0.029 56.380 56.400 0.016 0.000 0.902 427 E CB 0.562 30.265 29.700 0.006 0.000 0.972 427 E HN 0.360 nan 8.360 nan 0.000 0.439 428 I N 2.293 122.886 120.570 0.038 0.000 2.471 428 I HA -0.007 4.163 4.170 -0.000 0.000 0.286 428 I C 0.651 176.789 176.117 0.036 0.000 1.079 428 I CA -0.035 61.295 61.300 0.050 0.000 1.398 428 I CB 0.085 38.114 38.000 0.047 0.000 1.403 428 I HN 0.174 nan 8.210 nan 0.000 0.530 429 S N 9.334 125.058 115.700 0.040 0.000 2.510 429 S HA 0.126 4.596 4.470 -0.000 0.000 0.279 429 S C -1.100 173.500 174.600 -0.001 0.000 1.284 429 S CA -0.839 57.366 58.200 0.008 0.000 1.059 429 S CB 0.673 63.868 63.200 -0.008 0.000 0.901 429 S HN 0.520 nan 8.310 nan 0.000 0.491 430 P HA -0.150 nan 4.420 nan 0.000 0.215 430 P C 1.072 178.384 177.300 0.021 0.000 1.157 430 P CA 1.417 64.522 63.100 0.008 0.000 0.868 430 P CB -0.013 31.689 31.700 0.004 0.000 0.788 431 M N -1.524 118.063 119.600 -0.021 0.000 2.549 431 M HA -0.077 4.403 4.480 -0.000 0.000 0.260 431 M C 1.387 177.726 176.300 0.065 0.000 1.076 431 M CA 0.985 56.277 55.300 -0.012 0.000 1.090 431 M CB -0.611 31.887 32.600 -0.170 0.000 1.418 431 M HN -0.026 nan 8.290 nan 0.000 0.486 432 C N -0.018 119.312 119.300 0.050 0.000 2.906 432 C HA 0.154 4.614 4.460 -0.000 0.000 0.274 432 C C 0.711 175.834 174.990 0.222 0.000 1.257 432 C CA -0.598 58.534 59.018 0.190 0.000 1.695 432 C CB -0.915 26.856 27.740 0.052 0.000 1.958 432 C HN 0.323 nan 8.230 nan 0.000 0.619 433 D N 1.316 121.768 120.400 0.085 0.000 2.359 433 D HA 0.114 4.754 4.640 -0.000 0.000 0.230 433 D C 1.245 177.293 176.300 -0.421 0.000 1.118 433 D CA -0.031 53.917 54.000 -0.087 0.000 0.844 433 D CB 0.843 41.630 40.800 -0.022 0.000 1.059 433 D HN 0.474 nan 8.370 nan 0.000 0.493 434 K N 3.364 123.278 120.400 -0.811 0.000 2.217 434 K HA -0.113 4.207 4.320 -0.000 0.000 0.202 434 K C 0.960 177.106 176.600 -0.757 0.000 1.051 434 K CA 0.791 56.211 56.287 -1.446 0.000 0.952 434 K CB -0.070 31.700 32.500 -1.217 0.000 0.736 434 K HN 0.412 nan 8.250 nan 0.000 0.453 435 H N 0.998 119.881 119.070 -0.311 0.000 2.546 435 H HA -0.000 4.556 4.556 -0.000 0.000 0.277 435 H C 1.509 176.763 175.328 -0.122 0.000 1.004 435 H CA 1.729 57.676 56.048 -0.169 0.000 1.231 435 H CB 0.517 30.212 29.762 -0.110 0.000 1.382 435 H HN 0.664 nan 8.280 nan 0.000 0.580 436 T N -3.793 110.738 114.554 -0.038 0.000 3.051 436 T HA 0.396 4.746 4.350 -0.000 0.000 0.254 436 T C 0.990 175.689 174.700 -0.000 0.000 0.916 436 T CA 0.187 62.285 62.100 -0.003 0.000 0.894 436 T CB -0.075 68.803 68.868 0.017 0.000 1.251 436 T HN 0.210 nan 8.240 nan 0.000 0.517 437 A N 1.885 124.696 122.820 -0.016 0.000 2.401 437 A HA 0.662 4.982 4.320 -0.000 0.000 0.259 437 A C 0.413 178.079 177.584 0.137 0.000 1.103 437 A CA -0.228 51.862 52.037 0.089 0.000 0.789 437 A CB 0.363 19.486 19.000 0.204 0.000 1.035 437 A HN 0.480 nan 8.150 nan 0.000 0.491 438 S N 2.426 118.205 115.700 0.132 0.000 2.452 438 S HA 0.284 4.754 4.470 -0.000 0.000 0.284 438 S C 1.182 175.877 174.600 0.159 0.000 1.171 438 S CA -0.625 57.655 58.200 0.133 0.000 1.064 438 S CB 0.524 63.782 63.200 0.097 0.000 0.967 438 S HN 0.607 nan 8.310 nan 0.000 0.484 439 V N 5.447 125.468 119.914 0.178 0.000 2.287 439 V HA -0.141 3.979 4.120 -0.000 0.000 0.248 439 V C 2.245 178.390 176.094 0.084 0.000 1.053 439 V CA 2.178 64.553 62.300 0.125 0.000 1.027 439 V CB -0.890 31.010 31.823 0.128 0.000 0.646 439 V HN 0.793 nan 8.190 nan 0.000 0.447 440 E N 0.315 120.605 120.200 0.150 0.000 2.077 440 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 440 E C 2.189 178.870 176.600 0.134 0.000 0.989 440 E CA 1.175 57.704 56.400 0.215 0.000 0.800 440 E CB -0.335 29.491 29.700 0.210 0.000 0.746 440 E HN 0.566 nan 8.360 nan 0.000 0.452 441 K N 0.541 121.010 120.400 0.115 0.000 2.097 441 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 441 K C 2.334 179.003 176.600 0.115 0.000 1.050 441 K CA 1.354 57.710 56.287 0.114 0.000 0.938 441 K CB -0.266 32.297 32.500 0.105 0.000 0.718 441 K HN 0.176 nan 8.250 nan 0.000 0.442 442 S N 1.261 117.018 115.700 0.095 0.000 2.383 442 S HA -0.206 4.264 4.470 -0.000 0.000 0.229 442 S C 2.003 176.663 174.600 0.100 0.000 1.030 442 S CA 1.029 59.286 58.200 0.097 0.000 1.002 442 S CB -0.170 63.078 63.200 0.081 0.000 0.829 442 S HN 0.194 nan 8.310 nan 0.000 0.467 443 Q N 0.905 120.694 119.800 -0.019 0.000 2.083 443 Q HA 0.116 4.455 4.340 -0.000 0.000 0.198 443 Q C 2.642 178.729 176.000 0.144 0.000 0.969 443 Q CA 1.232 57.021 55.803 -0.024 0.000 0.838 443 Q CB -1.132 27.212 28.738 -0.656 0.000 0.900 443 Q HN 0.552 nan 8.270 nan 0.000 0.436 444 V N 0.981 120.975 119.914 0.134 0.000 2.287 444 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 444 V C 2.339 178.539 176.094 0.177 0.000 1.053 444 V CA 2.119 64.521 62.300 0.170 0.000 1.027 444 V CB -1.372 30.546 31.823 0.158 0.000 0.646 444 V HN 0.453 nan 8.190 nan 0.000 0.447 445 G N -0.877 108.065 108.800 0.236 0.000 2.459 445 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.217 445 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.217 445 G C 1.545 176.691 174.900 0.410 0.000 1.183 445 G CA 1.070 46.392 45.100 0.371 0.000 0.776 445 G HN 0.446 nan 8.290 nan 0.000 0.552 446 F N 1.559 121.614 119.950 0.176 0.000 2.091 446 F HA -0.075 4.452 4.527 -0.000 0.000 0.299 446 F C 2.474 178.358 175.800 0.139 0.000 1.103 446 F CA 1.215 59.302 58.000 0.145 0.000 1.228 446 F CB -0.303 38.757 39.000 0.099 0.000 0.984 446 F HN 0.128 nan 8.300 nan 0.000 0.477 447 I N -0.191 120.416 120.570 0.060 0.000 2.193 447 I HA -0.268 3.902 4.170 -0.000 0.000 0.240 447 I C 2.111 178.217 176.117 -0.019 0.000 1.084 447 I CA 1.446 62.717 61.300 -0.048 0.000 1.365 447 I CB -0.626 37.419 38.000 0.076 0.000 1.064 447 I HN 0.015 nan 8.210 nan 0.000 0.410 448 D N 0.330 120.702 120.400 -0.048 0.000 2.104 448 D HA -0.206 4.434 4.640 -0.000 0.000 0.194 448 D C 2.001 178.123 176.300 -0.298 0.000 0.994 448 D CA 1.834 55.688 54.000 -0.243 0.000 0.830 448 D CB -0.276 40.263 40.800 -0.435 0.000 0.959 448 D HN 0.368 nan 8.370 nan 0.000 0.452 449 Y N -0.666 119.670 120.300 0.059 0.000 2.503 449 Y HA 0.107 4.657 4.550 -0.000 0.000 0.278 449 Y C 1.990 177.937 175.900 0.080 0.000 1.111 449 Y CA 0.209 58.355 58.100 0.077 0.000 1.270 449 Y CB 0.501 39.017 38.460 0.093 0.000 1.063 449 Y HN -0.041 nan 8.280 nan 0.000 0.548 450 I N -2.519 118.109 120.570 0.097 0.000 3.746 450 I HA -0.004 4.166 4.170 -0.000 0.000 0.262 450 I C 1.886 177.922 176.117 -0.136 0.000 1.153 450 I CA 0.537 61.810 61.300 -0.045 0.000 1.395 450 I CB -0.821 37.049 38.000 -0.217 0.000 1.589 450 I HN -0.146 nan 8.210 nan 0.000 0.441 451 V N 0.891 120.609 119.914 -0.328 0.000 2.379 451 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 451 V C 2.517 178.668 176.094 0.095 0.000 1.044 451 V CA 2.128 64.316 62.300 -0.186 0.000 1.036 451 V CB -1.010 30.591 31.823 -0.369 0.000 0.664 451 V HN 0.459 nan 8.190 nan 0.000 0.453 452 H N 1.071 120.140 119.070 -0.001 0.000 2.321 452 H HA -0.097 4.459 4.556 -0.000 0.000 0.300 452 H C -0.182 175.204 175.328 0.097 0.000 1.087 452 H CA 2.123 58.210 56.048 0.065 0.000 1.319 452 H CB -0.864 28.906 29.762 0.012 0.000 1.379 452 H HN 0.338 nan 8.280 nan 0.000 0.501 453 P HA -0.164 nan 4.420 nan 0.000 0.216 453 P C 1.609 178.992 177.300 0.138 0.000 1.150 453 P CA 0.960 64.184 63.100 0.207 0.000 0.837 453 P CB -0.048 31.766 31.700 0.189 0.000 0.786 454 L N -1.766 119.534 121.223 0.128 0.000 2.027 454 L HA -0.043 4.297 4.340 -0.000 0.000 0.206 454 L C 2.153 178.994 176.870 -0.049 0.000 1.074 454 L CA 1.785 56.645 54.840 0.033 0.000 0.745 454 L CB -1.402 40.636 42.059 -0.036 0.000 0.898 454 L HN -0.075 nan 8.230 nan 0.000 0.433 455 W N 0.422 121.704 121.300 -0.029 0.000 2.418 455 W HA -0.114 4.546 4.660 -0.000 0.000 0.292 455 W C 2.648 179.147 176.519 -0.033 0.000 1.213 455 W CA 1.410 58.734 57.345 -0.036 0.000 1.283 455 W CB -0.131 29.250 29.460 -0.132 0.000 1.119 455 W HN 0.356 nan 8.180 nan 0.000 0.542 456 E N -0.144 120.086 120.200 0.049 0.000 2.058 456 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 456 E C 1.681 178.319 176.600 0.064 0.000 0.997 456 E CA 2.323 58.726 56.400 0.006 0.000 0.801 456 E CB -0.441 29.261 29.700 0.003 0.000 0.746 456 E HN 0.118 nan 8.360 nan 0.000 0.450 457 T N 0.844 115.441 114.554 0.072 0.000 2.777 457 T HA -0.173 4.177 4.350 -0.000 0.000 0.266 457 T C 1.294 176.029 174.700 0.058 0.000 1.040 457 T CA 1.161 63.292 62.100 0.053 0.000 1.141 457 T CB -0.547 68.350 68.868 0.049 0.000 0.868 457 T HN 0.434 nan 8.240 nan 0.000 0.444 458 W N 2.145 123.381 121.300 -0.107 0.000 2.355 458 W HA -0.129 4.531 4.660 -0.000 0.000 0.309 458 W C 2.514 179.009 176.519 -0.040 0.000 1.206 458 W CA 1.266 58.532 57.345 -0.132 0.000 1.284 458 W CB -0.520 28.743 29.460 -0.329 0.000 1.145 458 W HN 0.307 nan 8.180 nan 0.000 0.502 459 A N 0.623 123.521 122.820 0.129 0.000 1.865 459 A HA -0.307 4.013 4.320 -0.000 0.000 0.217 459 A C 1.800 179.327 177.584 -0.096 0.000 1.191 459 A CA 2.336 54.393 52.037 0.034 0.000 0.623 459 A CB -1.454 17.603 19.000 0.095 0.000 0.826 459 A HN 0.326 nan 8.150 nan 0.000 0.444 460 D N -0.436 119.928 120.400 -0.060 0.000 2.149 460 D HA -0.176 4.464 4.640 -0.000 0.000 0.194 460 D C 1.781 177.993 176.300 -0.146 0.000 1.001 460 D CA 1.605 55.559 54.000 -0.077 0.000 0.849 460 D CB -0.274 40.502 40.800 -0.040 0.000 0.939 460 D HN 0.325 nan 8.370 nan 0.000 0.449 461 L N 0.176 121.259 121.223 -0.234 0.000 2.093 461 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 461 L C 1.921 178.568 176.870 -0.372 0.000 1.085 461 L CA 1.420 56.070 54.840 -0.317 0.000 0.755 461 L CB -0.098 41.693 42.059 -0.447 0.000 0.904 461 L HN 0.097 nan 8.230 nan 0.000 0.435 462 V N -1.861 117.779 119.914 -0.457 0.000 3.214 462 V HA 0.206 4.326 4.120 -0.000 0.000 0.330 462 V C 0.682 176.653 176.094 -0.204 0.000 1.403 462 V CA -0.343 61.734 62.300 -0.372 0.000 1.143 462 V CB -1.298 30.229 31.823 -0.494 0.000 1.098 462 V HN 0.591 nan 8.190 nan 0.000 0.463 463 Q N 1.825 121.529 119.800 -0.160 0.000 2.369 463 Q HA 0.170 4.510 4.340 -0.000 0.000 0.295 463 Q C -1.782 174.169 176.000 -0.082 0.000 1.075 463 Q CA -0.496 55.248 55.803 -0.097 0.000 0.941 463 Q CB 0.018 28.712 28.738 -0.073 0.000 1.260 463 Q HN 0.394 nan 8.270 nan 0.000 0.417 464 P HA 0.102 nan 4.420 nan 0.000 0.259 464 P C -0.554 176.718 177.300 -0.046 0.000 1.530 464 P CA -0.110 62.961 63.100 -0.048 0.000 1.022 464 P CB 0.351 32.030 31.700 -0.036 0.000 1.514 465 D N 1.616 121.984 120.400 -0.054 0.000 2.158 465 D HA -0.163 4.477 4.640 -0.000 0.000 0.197 465 D C 1.634 177.910 176.300 -0.040 0.000 0.995 465 D CA 1.692 55.667 54.000 -0.041 0.000 0.846 465 D CB -0.575 40.206 40.800 -0.032 0.000 0.941 465 D HN 0.241 nan 8.370 nan 0.000 0.456 466 A N -0.001 122.809 122.820 -0.016 0.000 2.379 466 A HA 0.084 4.404 4.320 -0.000 0.000 0.236 466 A C 1.775 179.333 177.584 -0.042 0.000 1.272 466 A CA -0.046 51.993 52.037 0.003 0.000 0.886 466 A CB 0.118 19.248 19.000 0.217 0.000 0.962 466 A HN -0.047 nan 8.150 nan 0.000 0.504 467 Q N 1.075 120.849 119.800 -0.044 0.000 2.096 467 Q HA -0.208 4.132 4.340 -0.000 0.000 0.204 467 Q C 1.467 177.431 176.000 -0.059 0.000 0.982 467 Q CA 2.367 58.146 55.803 -0.040 0.000 0.850 467 Q CB -0.368 28.354 28.738 -0.028 0.000 0.901 467 Q HN 0.598 nan 8.270 nan 0.000 0.422 468 D N -0.871 119.482 120.400 -0.079 0.000 2.219 468 D HA -0.097 4.542 4.640 -0.000 0.000 0.205 468 D C 1.710 177.934 176.300 -0.126 0.000 0.970 468 D CA 0.867 54.819 54.000 -0.080 0.000 0.851 468 D CB -0.106 40.654 40.800 -0.066 0.000 0.943 468 D HN 0.405 nan 8.370 nan 0.000 0.488 469 I N -0.072 120.364 120.570 -0.223 0.000 2.202 469 I HA -0.227 3.943 4.170 -0.000 0.000 0.242 469 I C 2.409 178.376 176.117 -0.250 0.000 1.091 469 I CA 0.595 61.687 61.300 -0.346 0.000 1.368 469 I CB -0.115 37.519 38.000 -0.611 0.000 1.058 469 I HN 0.122 nan 8.210 nan 0.000 0.410 470 L N 0.269 121.396 121.223 -0.161 0.000 2.042 470 L HA -0.269 4.071 4.340 -0.000 0.000 0.210 470 L C 2.091 178.932 176.870 -0.048 0.000 1.076 470 L CA 1.465 56.241 54.840 -0.107 0.000 0.749 470 L CB -0.677 41.348 42.059 -0.057 0.000 0.893 470 L HN 0.330 nan 8.230 nan 0.000 0.432 471 D N -1.030 119.350 120.400 -0.034 0.000 2.178 471 D HA -0.125 4.514 4.640 -0.000 0.000 0.202 471 D C 2.098 178.403 176.300 0.009 0.000 0.974 471 D CA 1.354 55.356 54.000 0.003 0.000 0.841 471 D CB -0.068 40.733 40.800 0.002 0.000 0.953 471 D HN 0.265 nan 8.370 nan 0.000 0.478 472 T N 1.372 115.914 114.554 -0.021 0.000 2.777 472 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 472 T C 1.914 176.616 174.700 0.002 0.000 1.040 472 T CA 0.396 62.494 62.100 -0.003 0.000 1.141 472 T CB -0.260 68.602 68.868 -0.011 0.000 0.868 472 T HN 0.028 nan 8.240 nan 0.000 0.444 473 L N 1.628 122.821 121.223 -0.050 0.000 1.989 473 L HA -0.077 4.263 4.340 -0.000 0.000 0.211 473 L C 2.262 179.176 176.870 0.073 0.000 1.071 473 L CA 1.862 56.675 54.840 -0.045 0.000 0.749 473 L CB -0.753 41.234 42.059 -0.120 0.000 0.890 473 L HN 0.266 nan 8.230 nan 0.000 0.431 474 E N -0.566 119.692 120.200 0.097 0.000 2.085 474 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 474 E C 1.806 178.482 176.600 0.126 0.000 0.994 474 E CA 1.357 57.838 56.400 0.135 0.000 0.801 474 E CB -0.223 29.557 29.700 0.133 0.000 0.743 474 E HN 0.571 nan 8.360 nan 0.000 0.453 475 D N 0.596 121.060 120.400 0.108 0.000 2.104 475 D HA -0.138 4.502 4.640 -0.000 0.000 0.194 475 D C 1.653 178.070 176.300 0.196 0.000 0.994 475 D CA 0.862 54.939 54.000 0.127 0.000 0.830 475 D CB -0.403 40.453 40.800 0.092 0.000 0.959 475 D HN 0.084 nan 8.370 nan 0.000 0.452 476 N N 0.568 119.393 118.700 0.209 0.000 2.166 476 N HA -0.131 4.609 4.740 -0.000 0.000 0.186 476 N C 1.752 177.559 175.510 0.495 0.000 1.019 476 N CA 0.431 53.694 53.050 0.354 0.000 0.856 476 N CB -0.218 38.477 38.487 0.348 0.000 0.993 476 N HN 0.135 nan 8.380 nan 0.000 0.426 477 R N 1.479 122.195 120.500 0.360 0.000 2.080 477 R HA -0.049 4.291 4.340 -0.000 0.000 0.236 477 R C 1.174 177.655 176.300 0.302 0.000 1.137 477 R CA 1.271 57.571 56.100 0.334 0.000 0.943 477 R CB -0.504 29.917 30.300 0.201 0.000 0.846 477 R HN 0.255 nan 8.270 nan 0.000 0.431 478 N N -0.138 118.700 118.700 0.229 0.000 2.205 478 N HA -0.205 4.535 4.740 -0.000 0.000 0.186 478 N C 1.434 177.057 175.510 0.188 0.000 1.015 478 N CA 1.285 54.438 53.050 0.171 0.000 0.862 478 N CB -0.575 37.989 38.487 0.130 0.000 0.986 478 N HN 0.374 nan 8.380 nan 0.000 0.429 479 W N 0.825 122.166 121.300 0.069 0.000 2.381 479 W HA -0.122 4.538 4.660 0.000 0.000 0.301 479 W C 1.780 178.257 176.519 -0.071 0.000 1.205 479 W CA 1.027 58.355 57.345 -0.028 0.000 1.285 479 W CB -0.457 28.946 29.460 -0.094 0.000 1.133 479 W HN -0.010 nan 8.180 nan 0.000 0.521 480 Y N 0.513 120.989 120.300 0.292 0.000 2.200 480 Y HA -0.288 4.261 4.550 -0.000 0.000 0.290 480 Y C 2.703 178.582 175.900 -0.035 0.000 1.137 480 Y CA 2.274 60.449 58.100 0.125 0.000 1.163 480 Y CB -1.237 37.374 38.460 0.251 0.000 0.988 480 Y HN 0.019 nan 8.280 nan 0.000 0.518 481 Q N 0.509 120.406 119.800 0.162 0.000 2.030 481 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 481 Q C 2.281 178.261 176.000 -0.034 0.000 0.986 481 Q CA 2.163 58.008 55.803 0.071 0.000 0.843 481 Q CB -0.696 28.087 28.738 0.076 0.000 0.904 481 Q HN 0.389 nan 8.270 nan 0.000 0.420 482 A N -0.354 122.404 122.820 -0.103 0.000 2.125 482 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 482 A C 1.789 179.210 177.584 -0.271 0.000 1.156 482 A CA 1.444 53.377 52.037 -0.173 0.000 0.671 482 A CB -0.410 18.473 19.000 -0.195 0.000 0.794 482 A HN 0.443 nan 8.150 nan 0.000 0.459 483 M N -0.575 118.806 119.600 -0.365 0.000 2.541 483 M HA 0.248 4.728 4.480 -0.000 0.000 0.252 483 M C 0.153 176.358 176.300 -0.159 0.000 1.125 483 M CA 0.412 55.484 55.300 -0.380 0.000 1.091 483 M CB -0.621 31.630 32.600 -0.582 0.000 1.420 483 M HN 0.250 nan 8.290 nan 0.000 0.486 484 I N 1.947 122.468 120.570 -0.081 0.000 2.379 484 I HA 0.041 4.211 4.170 -0.000 0.000 0.290 484 I C -1.240 174.857 176.117 -0.034 0.000 1.063 484 I CA -1.371 59.915 61.300 -0.023 0.000 1.351 484 I CB 0.675 38.685 38.000 0.017 0.000 1.410 484 I HN -0.038 nan 8.210 nan 0.000 0.505 485 P HA -0.125 nan 4.420 nan 0.000 0.221 485 P C -0.222 177.068 177.300 -0.017 0.000 1.145 485 P CA 1.084 64.167 63.100 -0.029 0.000 0.795 485 P CB 0.166 31.854 31.700 -0.020 0.000 0.775 486 Q N -0.628 119.168 119.800 -0.006 0.000 2.227 486 Q HA 0.552 4.892 4.340 -0.000 0.000 0.245 486 Q C 0.273 176.274 176.000 0.002 0.000 0.926 486 Q CA -0.578 55.226 55.803 0.001 0.000 0.895 486 Q CB 0.587 29.331 28.738 0.010 0.000 1.230 486 Q HN 0.018 nan 8.270 nan 0.000 0.450 487 A N 0.000 122.822 122.820 0.003 0.000 2.254 487 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 487 A CA 0.000 52.040 52.037 0.005 0.000 0.836 487 A CB 0.000 19.003 19.000 0.005 0.000 0.831 487 A HN 0.000 nan 8.150 nan 0.000 0.486