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 3my5_1_B DATA FIRST_RESID 171 DATA SEQUENCE SVNEVPDYHE DIHTYLREME VKCKPKVGYM KKQPDITNSM RAILVDWLVE DATA SEQUENCE VGEEYKLQNE TLHLAVNYID RFLSSMSVLR GKLQLVGTAA MLLASKFEEI DATA SEQUENCE YPPEVAEFVY ITDDTYTKKQ VLRMEHLVLK VLAFDLAAPT INQFLTQYFL DATA SEQUENCE HQQPANCKVE SLAMFLGELS LIDADPYLKY LPSVIAAAAF HLALYTVTGQ DATA SEQUENCE SWPESLVQKT GYTLETLKPC LLDLHQTYLR APQHAQQSIR EKYKNSKYHG DATA SEQUENCE VSLLNPPETL NV 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 171 S HA 0.000 nan 4.470 nan 0.000 0.327 171 S C 0.000 174.612 174.600 0.019 0.000 1.055 171 S CA 0.000 58.204 58.200 0.007 0.000 1.107 171 S CB 0.000 63.205 63.200 0.008 0.000 0.593 172 V N 1.804 121.735 119.914 0.028 0.000 2.720 172 V HA -0.146 4.010 4.120 0.061 0.000 0.256 172 V C 1.807 177.930 176.094 0.048 0.000 1.082 172 V CA 2.316 64.644 62.300 0.047 0.000 1.101 172 V CB -1.205 30.646 31.823 0.046 0.000 0.693 172 V HN 0.823 nan 8.190 nan 0.000 0.479 173 N N 0.809 119.528 118.700 0.032 0.000 2.289 173 N HA -0.145 4.631 4.740 0.061 0.000 0.184 173 N C 1.425 176.954 175.510 0.031 0.000 1.016 173 N CA 1.541 54.608 53.050 0.029 0.000 0.872 173 N CB -0.218 38.282 38.487 0.022 0.000 0.973 173 N HN 0.697 nan 8.380 nan 0.000 0.433 174 E N 0.738 120.953 120.200 0.025 0.000 2.444 174 E HA 0.078 4.465 4.350 0.061 0.000 0.191 174 E C -0.002 176.630 176.600 0.054 0.000 1.041 174 E CA -0.182 56.225 56.400 0.012 0.000 0.883 174 E CB 0.214 29.891 29.700 -0.038 0.000 1.024 174 E HN 0.114 nan 8.360 nan 0.000 0.470 175 V N -0.916 119.058 119.914 0.099 0.000 5.678 175 V HA -0.240 3.916 4.120 0.061 0.000 0.205 175 V C -1.549 174.679 176.094 0.223 0.000 0.703 175 V CA 0.301 62.711 62.300 0.184 0.000 0.545 175 V CB -1.337 30.627 31.823 0.235 0.000 0.202 175 V HN 0.198 nan 8.190 nan 0.000 0.481 176 P HA -0.105 nan 4.420 nan 0.000 0.217 176 P C 1.076 178.443 177.300 0.113 0.000 1.148 176 P CA 1.985 65.203 63.100 0.196 0.000 0.828 176 P CB 0.168 31.912 31.700 0.074 0.000 0.783 177 D N -2.284 118.080 120.400 -0.059 0.000 2.347 177 D HA -0.060 4.616 4.640 0.061 0.000 0.215 177 D C 0.975 176.916 176.300 -0.599 0.000 0.976 177 D CA 0.926 54.699 54.000 -0.377 0.000 0.884 177 D CB -0.287 40.168 40.800 -0.575 0.000 0.915 177 D HN 0.331 nan 8.370 nan 0.000 0.526 178 Y N -2.197 118.121 120.300 0.029 0.000 2.448 178 Y HA 0.106 4.693 4.550 0.062 0.000 0.257 178 Y C 1.749 177.653 175.900 0.006 0.000 1.089 178 Y CA -0.301 57.802 58.100 0.004 0.000 1.245 178 Y CB -0.359 38.112 38.460 0.019 0.000 1.282 178 Y HN 0.093 nan 8.280 nan 0.000 0.529 179 H N -0.200 118.959 119.070 0.148 0.000 2.387 179 H HA -0.120 4.472 4.556 0.060 0.000 0.299 179 H C 1.880 177.294 175.328 0.143 0.000 1.090 179 H CA 1.993 58.118 56.048 0.129 0.000 1.332 179 H CB -0.171 29.645 29.762 0.089 0.000 1.386 179 H HN 0.382 nan 8.280 nan 0.000 0.516 180 E N 0.435 120.288 120.200 -0.579 0.000 2.051 180 E HA -0.213 4.174 4.350 0.061 0.000 0.192 180 E C 1.386 177.994 176.600 0.013 0.000 0.991 180 E CA 1.369 57.621 56.400 -0.247 0.000 0.799 180 E CB -0.016 29.491 29.700 -0.320 0.000 0.748 180 E HN 0.542 nan 8.360 nan 0.000 0.449 181 D N 0.402 120.811 120.400 0.015 0.000 2.123 181 D HA -0.171 4.506 4.640 0.061 0.000 0.196 181 D C 2.025 178.415 176.300 0.149 0.000 0.992 181 D CA 1.026 55.081 54.000 0.091 0.000 0.833 181 D CB -0.198 40.669 40.800 0.111 0.000 0.954 181 D HN 0.316 nan 8.370 nan 0.000 0.455 182 I N 0.370 121.038 120.570 0.163 0.000 2.179 182 I HA -0.258 3.948 4.170 0.061 0.000 0.242 182 I C 2.522 178.752 176.117 0.188 0.000 1.088 182 I CA 1.040 62.450 61.300 0.182 0.000 1.357 182 I CB -0.324 37.768 38.000 0.153 0.000 1.051 182 I HN 0.170 nan 8.210 nan 0.000 0.409 183 H N 0.896 120.035 119.070 0.115 0.000 2.319 183 H HA -0.177 4.415 4.556 0.060 0.000 0.299 183 H C 2.143 177.571 175.328 0.168 0.000 1.092 183 H CA 2.231 58.360 56.048 0.136 0.000 1.302 183 H CB -0.010 29.864 29.762 0.186 0.000 1.373 183 H HN 0.218 nan 8.280 nan 0.000 0.497 184 T N 0.605 115.246 114.554 0.145 0.000 2.720 184 T HA -0.215 4.172 4.350 0.061 0.000 0.268 184 T C 1.731 176.483 174.700 0.087 0.000 1.037 184 T CA 1.645 63.799 62.100 0.089 0.000 1.144 184 T CB -0.728 68.218 68.868 0.129 0.000 0.864 184 T HN 0.430 nan 8.240 nan 0.000 0.444 185 Y N 1.707 122.013 120.300 0.011 0.000 2.181 185 Y HA -0.046 4.540 4.550 0.059 0.000 0.288 185 Y C 1.991 177.890 175.900 -0.001 0.000 1.146 185 Y CA 1.000 59.105 58.100 0.008 0.000 1.164 185 Y CB -0.594 37.873 38.460 0.011 0.000 0.982 185 Y HN 0.147 nan 8.280 nan 0.000 0.515 186 L N -0.375 120.760 121.223 -0.147 0.000 2.083 186 L HA -0.219 4.158 4.340 0.061 0.000 0.209 186 L C 2.617 179.490 176.870 0.005 0.000 1.083 186 L CA 1.064 55.775 54.840 -0.215 0.000 0.752 186 L CB -0.527 41.313 42.059 -0.365 0.000 0.899 186 L HN 0.107 nan 8.230 nan 0.000 0.433 187 R N 0.166 120.680 120.500 0.022 0.000 2.096 187 R HA -0.186 4.191 4.340 0.061 0.000 0.235 187 R C 2.056 178.349 176.300 -0.011 0.000 1.127 187 R CA 1.367 57.487 56.100 0.032 0.000 0.968 187 R CB -0.408 29.842 30.300 -0.084 0.000 0.861 187 R HN 0.528 nan 8.270 nan 0.000 0.440 188 E N 0.078 120.240 120.200 -0.064 0.000 2.046 188 E HA -0.128 4.258 4.350 0.061 0.000 0.190 188 E C 1.793 178.326 176.600 -0.112 0.000 0.982 188 E CA 0.793 57.153 56.400 -0.067 0.000 0.800 188 E CB 0.127 29.799 29.700 -0.047 0.000 0.756 188 E HN 0.037 nan 8.360 nan 0.000 0.449 189 M N 1.353 120.805 119.600 -0.246 0.000 2.175 189 M HA -0.146 4.370 4.480 0.061 0.000 0.264 189 M C 2.188 178.440 176.300 -0.081 0.000 1.063 189 M CA 1.673 56.834 55.300 -0.230 0.000 1.119 189 M CB -1.002 31.340 32.600 -0.430 0.000 1.377 189 M HN 0.301 nan 8.290 nan 0.000 0.415 190 E N -0.033 120.159 120.200 -0.013 0.000 2.153 190 E HA -0.124 4.262 4.350 0.061 0.000 0.194 190 E C 1.843 178.461 176.600 0.031 0.000 0.988 190 E CA 1.452 57.885 56.400 0.055 0.000 0.811 190 E CB -0.597 29.191 29.700 0.147 0.000 0.746 190 E HN 0.265 nan 8.360 nan 0.000 0.466 191 V N 1.624 121.546 119.914 0.014 0.000 2.343 191 V HA -0.236 3.920 4.120 0.061 0.000 0.247 191 V C 2.263 178.361 176.094 0.007 0.000 1.051 191 V CA 2.264 64.572 62.300 0.012 0.000 1.036 191 V CB -0.468 31.361 31.823 0.010 0.000 0.654 191 V HN 0.259 nan 8.190 nan 0.000 0.451 192 K N -0.700 119.696 120.400 -0.005 0.000 2.217 192 K HA -0.075 4.282 4.320 0.061 0.000 0.202 192 K C 1.747 178.349 176.600 0.002 0.000 1.051 192 K CA 1.439 57.724 56.287 -0.004 0.000 0.952 192 K CB -0.254 32.238 32.500 -0.012 0.000 0.736 192 K HN 0.448 nan 8.250 nan 0.000 0.453 193 C N 1.389 120.692 119.300 0.006 0.000 2.754 193 C HA 0.167 4.663 4.460 0.061 0.000 0.276 193 C C 0.777 175.790 174.990 0.037 0.000 1.264 193 C CA -0.874 58.155 59.018 0.020 0.000 1.700 193 C CB -1.080 26.672 27.740 0.020 0.000 1.885 193 C HN 0.272 nan 8.230 nan 0.000 0.607 194 K N 2.438 122.859 120.400 0.035 0.000 2.368 194 K HA 0.217 4.573 4.320 0.061 0.000 0.282 194 K C -2.239 174.393 176.600 0.053 0.000 1.035 194 K CA -0.840 55.475 56.287 0.048 0.000 0.973 194 K CB 0.553 33.076 32.500 0.038 0.000 0.957 194 K HN 0.100 nan 8.250 nan 0.000 0.474 195 P HA 0.054 nan 4.420 nan 0.000 0.273 195 P C -1.168 176.199 177.300 0.112 0.000 1.250 195 P CA -0.263 62.898 63.100 0.101 0.000 0.793 195 P CB 0.445 32.248 31.700 0.172 0.000 1.011 196 K N 0.509 120.995 120.400 0.143 0.000 2.383 196 K HA 0.095 4.452 4.320 0.061 0.000 0.286 196 K C 1.159 177.845 176.600 0.144 0.000 1.051 196 K CA -0.337 56.026 56.287 0.127 0.000 0.974 196 K CB 0.277 32.848 32.500 0.119 0.000 0.968 196 K HN 0.118 nan 8.250 nan 0.000 0.475 197 V N 2.528 122.469 119.914 0.045 0.000 2.380 197 V HA -0.228 3.928 4.120 0.061 0.000 0.251 197 V C 1.694 177.746 176.094 -0.070 0.000 1.063 197 V CA 2.292 64.578 62.300 -0.023 0.000 1.055 197 V CB -0.437 31.348 31.823 -0.063 0.000 0.657 197 V HN 1.034 nan 8.190 nan 0.000 0.455 198 G N -1.353 107.427 108.800 -0.033 0.000 3.434 198 G HA2 0.018 4.014 3.960 0.061 0.000 0.258 198 G HA3 0.018 4.014 3.960 0.061 0.000 0.258 198 G C 0.995 175.870 174.900 -0.041 0.000 1.128 198 G CA 0.307 45.370 45.100 -0.062 0.000 0.792 198 G HN 0.675 nan 8.290 nan 0.000 0.539 199 Y N -0.531 119.762 120.300 -0.012 0.000 2.274 199 Y HA -0.022 4.565 4.550 0.060 0.000 0.290 199 Y C 2.235 178.134 175.900 -0.002 0.000 1.145 199 Y CA 1.206 59.301 58.100 -0.007 0.000 1.203 199 Y CB -0.356 38.103 38.460 -0.002 0.000 0.984 199 Y HN 0.175 nan 8.280 nan 0.000 0.533 200 M N 2.263 121.631 119.600 -0.387 0.000 2.159 200 M HA -0.139 4.377 4.480 0.061 0.000 0.263 200 M C 2.262 178.537 176.300 -0.041 0.000 1.063 200 M CA 2.105 57.280 55.300 -0.208 0.000 1.110 200 M CB -0.584 31.819 32.600 -0.330 0.000 1.374 200 M HN 0.486 nan 8.290 nan 0.000 0.411 201 K N -0.937 119.428 120.400 -0.059 0.000 2.209 201 K HA -0.160 4.197 4.320 0.061 0.000 0.204 201 K C 1.177 177.782 176.600 0.008 0.000 1.048 201 K CA 1.098 57.370 56.287 -0.025 0.000 0.940 201 K CB -0.399 32.079 32.500 -0.036 0.000 0.729 201 K HN 0.289 nan 8.250 nan 0.000 0.451 202 K N 0.916 121.338 120.400 0.036 0.000 2.426 202 K HA 0.075 4.431 4.320 0.061 0.000 0.193 202 K C 0.235 176.872 176.600 0.063 0.000 1.028 202 K CA 0.264 56.580 56.287 0.048 0.000 1.047 202 K CB 0.372 32.907 32.500 0.060 0.000 0.821 202 K HN 0.278 nan 8.250 nan 0.000 0.513 203 Q N 1.313 121.166 119.800 0.088 0.000 2.349 203 Q HA 0.127 4.504 4.340 0.061 0.000 0.254 203 Q C -1.908 174.125 176.000 0.055 0.000 0.980 203 Q CA -1.581 54.276 55.803 0.090 0.000 0.924 203 Q CB 1.260 30.086 28.738 0.148 0.000 1.209 203 Q HN -0.064 nan 8.270 nan 0.000 0.445 204 P HA -0.132 nan 4.420 nan 0.000 0.216 204 P C 0.539 177.857 177.300 0.029 0.000 1.150 204 P CA 1.236 64.353 63.100 0.028 0.000 0.837 204 P CB 0.461 32.175 31.700 0.022 0.000 0.786 205 D N -1.571 118.852 120.400 0.038 0.000 2.433 205 D HA 0.122 4.798 4.640 0.061 0.000 0.211 205 D C 0.387 176.712 176.300 0.042 0.000 1.114 205 D CA -0.150 53.871 54.000 0.035 0.000 0.837 205 D CB 0.264 41.084 40.800 0.034 0.000 0.984 205 D HN 0.131 nan 8.370 nan 0.000 0.505 206 I N -1.829 118.774 120.570 0.055 0.000 2.934 206 I HA 0.655 4.862 4.170 0.061 0.000 0.306 206 I C -0.670 175.481 176.117 0.056 0.000 1.110 206 I CA -0.789 60.548 61.300 0.062 0.000 1.019 206 I CB 2.179 40.232 38.000 0.088 0.000 1.227 206 I HN -0.171 nan 8.210 nan 0.000 0.434 207 T N -0.806 113.776 114.554 0.047 0.000 2.907 207 T HA 0.376 4.762 4.350 0.061 0.000 0.290 207 T C 0.567 175.283 174.700 0.028 0.000 1.066 207 T CA -0.809 61.306 62.100 0.025 0.000 1.012 207 T CB 1.536 70.413 68.868 0.016 0.000 1.184 207 T HN 0.629 nan 8.240 nan 0.000 0.522 208 N N 0.806 119.507 118.700 0.001 0.000 2.137 208 N HA -0.146 4.630 4.740 0.061 0.000 0.190 208 N C 1.946 177.481 175.510 0.042 0.000 1.017 208 N CA 1.653 54.708 53.050 0.008 0.000 0.859 208 N CB -0.606 37.874 38.487 -0.012 0.000 1.002 208 N HN 0.655 nan 8.380 nan 0.000 0.428 209 S N 0.337 116.057 115.700 0.034 0.000 2.383 209 S HA 0.045 4.551 4.470 0.061 0.000 0.227 209 S C 1.945 176.579 174.600 0.057 0.000 1.026 209 S CA 0.622 58.848 58.200 0.044 0.000 0.981 209 S CB 0.000 63.213 63.200 0.021 0.000 0.818 209 S HN 0.210 nan 8.310 nan 0.000 0.472 210 M N 0.627 120.257 119.600 0.051 0.000 2.159 210 M HA -0.061 4.455 4.480 0.061 0.000 0.263 210 M C 2.461 178.807 176.300 0.077 0.000 1.063 210 M CA 1.421 56.754 55.300 0.056 0.000 1.110 210 M CB -0.397 32.233 32.600 0.050 0.000 1.374 210 M HN 0.284 nan 8.290 nan 0.000 0.411 211 R N 0.735 121.288 120.500 0.089 0.000 2.081 211 R HA -0.135 4.241 4.340 0.061 0.000 0.235 211 R C 2.187 178.553 176.300 0.111 0.000 1.131 211 R CA 1.653 57.819 56.100 0.110 0.000 0.960 211 R CB -0.258 30.115 30.300 0.122 0.000 0.856 211 R HN 0.362 nan 8.270 nan 0.000 0.436 212 A N 1.017 123.902 122.820 0.109 0.000 1.902 212 A HA -0.153 4.204 4.320 0.061 0.000 0.217 212 A C 2.146 179.809 177.584 0.131 0.000 1.181 212 A CA 1.428 53.542 52.037 0.127 0.000 0.623 212 A CB -0.479 18.623 19.000 0.171 0.000 0.818 212 A HN 0.370 nan 8.150 nan 0.000 0.443 213 I N -0.921 119.722 120.570 0.121 0.000 2.226 213 I HA -0.224 3.983 4.170 0.061 0.000 0.245 213 I C 2.422 178.633 176.117 0.158 0.000 1.100 213 I CA 1.142 62.515 61.300 0.122 0.000 1.374 213 I CB -0.210 37.837 38.000 0.079 0.000 1.057 213 I HN 0.426 nan 8.210 nan 0.000 0.413 214 L N 0.406 121.717 121.223 0.146 0.000 1.994 214 L HA -0.166 4.210 4.340 0.061 0.000 0.208 214 L C 2.419 179.449 176.870 0.266 0.000 1.071 214 L CA 1.882 56.845 54.840 0.206 0.000 0.745 214 L CB -0.524 41.627 42.059 0.154 0.000 0.892 214 L HN -0.021 nan 8.230 nan 0.000 0.431 215 V N -0.056 119.959 119.914 0.169 0.000 2.343 215 V HA -0.323 3.834 4.120 0.061 0.000 0.247 215 V C 2.326 178.487 176.094 0.111 0.000 1.051 215 V CA 2.013 64.383 62.300 0.116 0.000 1.036 215 V CB -0.930 30.927 31.823 0.057 0.000 0.654 215 V HN 0.595 nan 8.190 nan 0.000 0.451 216 D N -1.215 119.263 120.400 0.130 0.000 2.123 216 D HA -0.278 4.398 4.640 0.061 0.000 0.196 216 D C 1.866 178.272 176.300 0.176 0.000 0.992 216 D CA 1.667 55.741 54.000 0.124 0.000 0.833 216 D CB -0.205 40.674 40.800 0.131 0.000 0.954 216 D HN 0.556 nan 8.370 nan 0.000 0.455 217 W N 0.889 122.220 121.300 0.052 0.000 2.355 217 W HA -0.107 4.597 4.660 0.073 0.000 0.309 217 W C 1.780 178.342 176.519 0.072 0.000 1.206 217 W CA 1.243 58.625 57.345 0.062 0.000 1.284 217 W CB -0.488 29.011 29.460 0.066 0.000 1.145 217 W HN 0.029 nan 8.180 nan 0.000 0.502 218 L N -0.198 121.041 121.223 0.027 0.000 2.079 218 L HA -0.269 4.108 4.340 0.061 0.000 0.210 218 L C 2.285 179.072 176.870 -0.139 0.000 1.081 218 L CA 1.337 56.081 54.840 -0.160 0.000 0.752 218 L CB -1.310 40.748 42.059 -0.002 0.000 0.896 218 L HN -0.123 nan 8.230 nan 0.000 0.433 219 V N -0.100 119.782 119.914 -0.054 0.000 2.287 219 V HA -0.306 3.850 4.120 0.061 0.000 0.248 219 V C 2.406 178.471 176.094 -0.047 0.000 1.053 219 V CA 1.938 64.221 62.300 -0.028 0.000 1.027 219 V CB -0.498 31.333 31.823 0.013 0.000 0.646 219 V HN 0.474 nan 8.190 nan 0.000 0.447 220 E N -0.204 119.953 120.200 -0.071 0.000 2.085 220 E HA -0.192 4.195 4.350 0.061 0.000 0.194 220 E C 2.265 178.779 176.600 -0.145 0.000 0.994 220 E CA 1.621 57.971 56.400 -0.082 0.000 0.801 220 E CB -0.267 29.403 29.700 -0.051 0.000 0.743 220 E HN 0.468 nan 8.360 nan 0.000 0.453 221 V N 0.930 120.664 119.914 -0.301 0.000 2.287 221 V HA -0.247 3.910 4.120 0.061 0.000 0.248 221 V C 2.400 178.483 176.094 -0.018 0.000 1.053 221 V CA 2.075 64.238 62.300 -0.228 0.000 1.027 221 V CB -1.106 30.432 31.823 -0.475 0.000 0.646 221 V HN 0.427 nan 8.190 nan 0.000 0.447 222 G N -0.694 108.084 108.800 -0.036 0.000 2.440 222 G HA2 -0.241 3.755 3.960 0.061 0.000 0.218 222 G HA3 -0.241 3.755 3.960 0.061 0.000 0.218 222 G C 1.520 176.446 174.900 0.044 0.000 1.154 222 G CA 0.759 45.879 45.100 0.034 0.000 0.767 222 G HN 0.473 nan 8.290 nan 0.000 0.552 223 E N 0.334 120.538 120.200 0.007 0.000 2.072 223 E HA -0.098 4.288 4.350 0.061 0.000 0.191 223 E C 2.393 178.966 176.600 -0.045 0.000 0.985 223 E CA 1.196 57.596 56.400 -0.000 0.000 0.801 223 E CB -0.230 29.468 29.700 -0.004 0.000 0.750 223 E HN 0.515 nan 8.360 nan 0.000 0.452 224 E N -0.057 120.088 120.200 -0.091 0.000 2.110 224 E HA -0.172 4.214 4.350 0.061 0.000 0.193 224 E C 1.105 177.469 176.600 -0.393 0.000 0.988 224 E CA 1.190 57.441 56.400 -0.248 0.000 0.804 224 E CB -0.229 29.282 29.700 -0.315 0.000 0.745 224 E HN 0.299 nan 8.360 nan 0.000 0.458 225 Y N 0.225 120.482 120.300 -0.071 0.000 2.485 225 Y HA 0.326 4.870 4.550 -0.011 0.000 0.260 225 Y C -0.027 175.856 175.900 -0.029 0.000 1.173 225 Y CA 0.010 58.069 58.100 -0.069 0.000 1.252 225 Y CB 0.327 38.715 38.460 -0.120 0.000 1.123 225 Y HN -0.137 nan 8.280 nan 0.000 0.524 226 K N 0.714 121.153 120.400 0.065 0.000 3.077 226 K HA -0.210 4.146 4.320 0.061 0.000 0.264 226 K C -0.627 176.031 176.600 0.096 0.000 1.008 226 K CA 0.223 56.546 56.287 0.059 0.000 0.740 226 K CB -1.963 30.554 32.500 0.028 0.000 1.273 226 K HN 0.363 nan 8.250 nan 0.000 0.477 227 L N 1.192 122.484 121.223 0.115 0.000 2.436 227 L HA 0.097 4.474 4.340 0.061 0.000 0.265 227 L C 1.360 178.297 176.870 0.113 0.000 1.168 227 L CA -0.556 54.355 54.840 0.118 0.000 0.815 227 L CB 0.364 42.495 42.059 0.120 0.000 1.109 227 L HN 0.137 nan 8.230 nan 0.000 0.462 228 Q N 1.478 121.346 119.800 0.114 0.000 2.395 228 Q HA -0.022 4.354 4.340 0.061 0.000 0.271 228 Q C 0.725 176.808 176.000 0.138 0.000 1.026 228 Q CA 0.052 55.927 55.803 0.121 0.000 0.900 228 Q CB 0.395 29.198 28.738 0.108 0.000 1.266 228 Q HN 0.481 nan 8.270 nan 0.000 0.430 229 N N 1.921 120.722 118.700 0.169 0.000 2.104 229 N HA -0.217 4.560 4.740 0.061 0.000 0.190 229 N C 1.449 177.109 175.510 0.250 0.000 1.024 229 N CA 1.315 54.495 53.050 0.216 0.000 0.853 229 N CB -0.009 38.634 38.487 0.259 0.000 1.008 229 N HN 0.579 nan 8.380 nan 0.000 0.424 230 E N 0.623 120.921 120.200 0.163 0.000 2.097 230 E HA -0.133 4.254 4.350 0.061 0.000 0.196 230 E C 1.540 178.214 176.600 0.123 0.000 1.000 230 E CA 1.694 58.166 56.400 0.120 0.000 0.804 230 E CB -0.477 29.270 29.700 0.079 0.000 0.740 230 E HN 0.286 nan 8.360 nan 0.000 0.454 231 T N 0.957 115.578 114.554 0.111 0.000 2.720 231 T HA -0.183 4.203 4.350 0.061 0.000 0.268 231 T C 1.727 176.440 174.700 0.021 0.000 1.037 231 T CA 1.373 63.520 62.100 0.077 0.000 1.144 231 T CB -0.452 68.477 68.868 0.100 0.000 0.864 231 T HN 0.214 nan 8.240 nan 0.000 0.444 232 L N 0.805 122.055 121.223 0.046 0.000 2.017 232 L HA -0.114 4.262 4.340 0.061 0.000 0.208 232 L C 2.396 179.209 176.870 -0.095 0.000 1.073 232 L CA 1.877 56.700 54.840 -0.027 0.000 0.745 232 L CB -0.759 41.282 42.059 -0.029 0.000 0.894 232 L HN 0.360 nan 8.230 nan 0.000 0.432 233 H N -0.536 118.499 119.070 -0.058 0.000 2.387 233 H HA -0.124 4.467 4.556 0.058 0.000 0.299 233 H C 2.307 177.530 175.328 -0.175 0.000 1.090 233 H CA 2.057 58.056 56.048 -0.081 0.000 1.332 233 H CB -0.080 29.655 29.762 -0.045 0.000 1.386 233 H HN 0.384 nan 8.280 nan 0.000 0.516 234 L N 0.209 121.348 121.223 -0.141 0.000 2.027 234 L HA -0.140 4.237 4.340 0.061 0.000 0.206 234 L C 3.008 179.343 176.870 -0.892 0.000 1.074 234 L CA 0.886 55.424 54.840 -0.504 0.000 0.745 234 L CB -0.489 41.289 42.059 -0.468 0.000 0.898 234 L HN 0.206 nan 8.230 nan 0.000 0.433 235 A N -0.218 122.279 122.820 -0.539 0.000 1.883 235 A HA -0.179 4.178 4.320 0.061 0.000 0.217 235 A C 2.337 179.786 177.584 -0.226 0.000 1.186 235 A CA 2.032 53.842 52.037 -0.378 0.000 0.624 235 A CB -0.931 17.980 19.000 -0.148 0.000 0.822 235 A HN 0.202 nan 8.150 nan 0.000 0.444 236 V N 1.409 121.224 119.914 -0.166 0.000 2.343 236 V HA -0.280 3.876 4.120 0.061 0.000 0.247 236 V C 2.549 178.622 176.094 -0.037 0.000 1.051 236 V CA 2.124 64.381 62.300 -0.071 0.000 1.036 236 V CB -1.026 30.752 31.823 -0.076 0.000 0.654 236 V HN 0.803 nan 8.190 nan 0.000 0.451 237 N N -0.151 118.493 118.700 -0.094 0.000 2.104 237 N HA -0.229 4.548 4.740 0.061 0.000 0.190 237 N C 1.955 177.531 175.510 0.111 0.000 1.024 237 N CA 1.866 54.913 53.050 -0.006 0.000 0.853 237 N CB -0.188 38.281 38.487 -0.029 0.000 1.008 237 N HN 0.493 nan 8.380 nan 0.000 0.424 238 Y N 1.401 121.686 120.300 -0.024 0.000 2.200 238 Y HA 0.008 4.592 4.550 0.057 0.000 0.290 238 Y C 2.502 178.397 175.900 -0.009 0.000 1.137 238 Y CA 0.179 58.256 58.100 -0.038 0.000 1.163 238 Y CB -0.799 37.611 38.460 -0.083 0.000 0.988 238 Y HN 0.049 nan 8.280 nan 0.000 0.518 239 I N -0.049 120.602 120.570 0.134 0.000 2.179 239 I HA -0.290 3.917 4.170 0.061 0.000 0.242 239 I C 1.942 178.105 176.117 0.076 0.000 1.088 239 I CA 1.645 62.993 61.300 0.080 0.000 1.357 239 I CB -0.341 37.693 38.000 0.057 0.000 1.051 239 I HN 0.097 nan 8.210 nan 0.000 0.409 240 D N 0.596 121.042 120.400 0.076 0.000 2.144 240 D HA -0.126 4.550 4.640 0.061 0.000 0.200 240 D C 2.357 178.602 176.300 -0.092 0.000 0.978 240 D CA 1.094 55.118 54.000 0.039 0.000 0.833 240 D CB -0.141 40.774 40.800 0.192 0.000 0.961 240 D HN 0.285 nan 8.370 nan 0.000 0.470 241 R N -0.458 120.051 120.500 0.015 0.000 2.062 241 R HA -0.047 4.329 4.340 0.061 0.000 0.229 241 R C 2.243 178.514 176.300 -0.048 0.000 1.128 241 R CA 0.582 56.677 56.100 -0.008 0.000 0.960 241 R CB -0.437 29.891 30.300 0.047 0.000 0.855 241 R HN 0.132 nan 8.270 nan 0.000 0.432 242 F N 1.407 121.279 119.950 -0.131 0.000 2.095 242 F HA -0.186 4.380 4.527 0.065 0.000 0.298 242 F C 1.749 177.422 175.800 -0.212 0.000 1.104 242 F CA 1.537 59.451 58.000 -0.144 0.000 1.232 242 F CB -0.072 38.864 39.000 -0.106 0.000 0.987 242 F HN -0.077 nan 8.300 nan 0.000 0.475 243 L N -0.800 120.349 121.223 -0.123 0.000 2.376 243 L HA -0.145 4.231 4.340 0.061 0.000 0.219 243 L C 2.247 178.709 176.870 -0.679 0.000 1.133 243 L CA 0.712 55.313 54.840 -0.398 0.000 0.816 243 L CB -0.707 41.037 42.059 -0.525 0.000 0.933 243 L HN 0.067 nan 8.230 nan 0.000 0.449 244 S N -0.573 114.768 115.700 -0.599 0.000 2.447 244 S HA -0.095 4.411 4.470 0.061 0.000 0.233 244 S C 1.887 176.370 174.600 -0.195 0.000 1.006 244 S CA 1.378 59.381 58.200 -0.329 0.000 0.957 244 S CB 0.026 63.130 63.200 -0.159 0.000 0.773 244 S HN 0.648 nan 8.310 nan 0.000 0.507 245 S N -1.003 114.539 115.700 -0.263 0.000 2.649 245 S HA 0.395 4.902 4.470 0.061 0.000 0.246 245 S C 0.170 174.599 174.600 -0.285 0.000 1.057 245 S CA -0.486 57.575 58.200 -0.233 0.000 1.051 245 S CB 0.297 63.363 63.200 -0.222 0.000 1.018 245 S HN 0.117 nan 8.310 nan 0.000 0.569 246 M N 2.589 121.954 119.600 -0.392 0.000 2.190 246 M HA 0.505 5.022 4.480 0.061 0.000 0.312 246 M C -0.843 175.354 176.300 -0.173 0.000 0.990 246 M CA -0.237 54.840 55.300 -0.372 0.000 0.927 246 M CB 1.411 33.542 32.600 -0.782 0.000 1.571 246 M HN -0.005 nan 8.290 nan 0.000 0.427 247 S N 2.169 117.819 115.700 -0.083 0.000 2.549 247 S HA 0.546 5.053 4.470 0.061 0.000 0.279 247 S C 0.046 174.664 174.600 0.030 0.000 1.321 247 S CA -0.562 57.632 58.200 -0.010 0.000 1.054 247 S CB 0.774 63.974 63.200 -0.001 0.000 0.899 247 S HN 0.505 nan 8.310 nan 0.000 0.497 248 V N 4.241 124.194 119.914 0.065 0.000 2.638 248 V HA 0.360 4.516 4.120 0.061 0.000 0.306 248 V C -0.159 175.978 176.094 0.071 0.000 1.052 248 V CA -0.802 61.552 62.300 0.090 0.000 0.885 248 V CB 1.712 33.617 31.823 0.137 0.000 0.999 248 V HN 0.741 nan 8.190 nan 0.000 0.424 249 L N 4.444 125.704 121.223 0.062 0.000 2.436 249 L HA 0.381 4.758 4.340 0.061 0.000 0.265 249 L C 1.988 178.891 176.870 0.055 0.000 1.168 249 L CA -0.356 54.515 54.840 0.052 0.000 0.815 249 L CB 0.684 42.771 42.059 0.045 0.000 1.109 249 L HN 0.835 nan 8.230 nan 0.000 0.462 250 R N 1.515 122.043 120.500 0.045 0.000 2.159 250 R HA -0.113 4.263 4.340 0.061 0.000 0.237 250 R C 1.470 177.796 176.300 0.043 0.000 1.131 250 R CA 1.453 57.578 56.100 0.041 0.000 0.982 250 R CB -0.664 29.653 30.300 0.028 0.000 0.868 250 R HN 0.827 nan 8.270 nan 0.000 0.453 251 G N 0.688 109.516 108.800 0.048 0.000 2.744 251 G HA2 -0.076 3.921 3.960 0.061 0.000 0.211 251 G HA3 -0.076 3.921 3.960 0.061 0.000 0.211 251 G C 1.161 176.145 174.900 0.140 0.000 1.143 251 G CA -0.027 45.109 45.100 0.060 0.000 0.788 251 G HN 0.129 nan 8.290 nan 0.000 0.534 252 K N -0.312 120.156 120.400 0.114 0.000 2.373 252 K HA 0.251 4.608 4.320 0.061 0.000 0.200 252 K C 1.863 178.480 176.600 0.028 0.000 1.054 252 K CA -0.386 55.962 56.287 0.102 0.000 1.065 252 K CB 0.310 32.848 32.500 0.064 0.000 0.886 252 K HN 0.281 nan 8.250 nan 0.000 0.546 253 L N 2.072 123.325 121.223 0.049 0.000 2.042 253 L HA -0.143 4.233 4.340 0.061 0.000 0.210 253 L C 2.304 179.170 176.870 -0.006 0.000 1.076 253 L CA 1.951 56.807 54.840 0.027 0.000 0.749 253 L CB -0.335 41.753 42.059 0.049 0.000 0.893 253 L HN 0.214 nan 8.230 nan 0.000 0.432 254 Q N -1.285 118.523 119.800 0.014 0.000 2.224 254 Q HA -0.195 4.181 4.340 0.061 0.000 0.203 254 Q C 2.163 178.096 176.000 -0.112 0.000 0.970 254 Q CA 1.376 57.167 55.803 -0.020 0.000 0.865 254 Q CB -0.095 28.615 28.738 -0.046 0.000 0.922 254 Q HN 0.524 nan 8.270 nan 0.000 0.445 255 L N -0.142 120.845 121.223 -0.394 0.000 2.056 255 L HA -0.126 4.251 4.340 0.061 0.000 0.207 255 L C 2.072 178.718 176.870 -0.374 0.000 1.078 255 L CA 1.330 55.726 54.840 -0.741 0.000 0.749 255 L CB -0.564 40.861 42.059 -1.056 0.000 0.901 255 L HN 0.033 nan 8.230 nan 0.000 0.433 256 V N 0.149 119.888 119.914 -0.293 0.000 2.255 256 V HA -0.242 3.914 4.120 0.061 0.000 0.247 256 V C 2.626 178.585 176.094 -0.225 0.000 1.051 256 V CA 1.912 64.001 62.300 -0.351 0.000 1.018 256 V CB -1.732 29.883 31.823 -0.347 0.000 0.641 256 V HN 0.615 nan 8.190 nan 0.000 0.445 257 G N -0.698 108.055 108.800 -0.078 0.000 2.422 257 G HA2 -0.240 3.756 3.960 0.061 0.000 0.218 257 G HA3 -0.240 3.756 3.960 0.061 0.000 0.218 257 G C 1.685 176.641 174.900 0.093 0.000 1.146 257 G CA 1.559 46.691 45.100 0.053 0.000 0.769 257 G HN 0.482 nan 8.290 nan 0.000 0.547 258 T N 1.482 116.100 114.554 0.107 0.000 2.777 258 T HA 0.083 4.469 4.350 0.061 0.000 0.266 258 T C 2.825 177.447 174.700 -0.131 0.000 1.040 258 T CA 1.362 63.535 62.100 0.121 0.000 1.141 258 T CB -0.305 68.670 68.868 0.178 0.000 0.868 258 T HN 0.363 nan 8.240 nan 0.000 0.444 259 A N 1.484 124.195 122.820 -0.182 0.000 1.902 259 A HA 0.177 4.534 4.320 0.061 0.000 0.217 259 A C 2.639 180.093 177.584 -0.216 0.000 1.181 259 A CA 1.775 53.668 52.037 -0.239 0.000 0.623 259 A CB -1.089 17.758 19.000 -0.255 0.000 0.818 259 A HN 0.494 nan 8.150 nan 0.000 0.443 260 A N -1.039 121.691 122.820 -0.150 0.000 1.877 260 A HA -0.144 4.213 4.320 0.061 0.000 0.216 260 A C 2.182 179.760 177.584 -0.010 0.000 1.186 260 A CA 2.267 54.295 52.037 -0.014 0.000 0.620 260 A CB -0.476 18.531 19.000 0.012 0.000 0.822 260 A HN 0.523 nan 8.150 nan 0.000 0.443 261 M N -0.855 118.689 119.600 -0.093 0.000 2.229 261 M HA -0.016 4.500 4.480 0.061 0.000 0.264 261 M C 1.815 177.945 176.300 -0.283 0.000 1.063 261 M CA 1.313 56.559 55.300 -0.091 0.000 1.114 261 M CB -0.521 32.093 32.600 0.024 0.000 1.387 261 M HN 0.390 nan 8.290 nan 0.000 0.420 262 L N -0.337 120.478 121.223 -0.681 0.000 2.027 262 L HA -0.113 4.263 4.340 0.061 0.000 0.206 262 L C 1.971 178.674 176.870 -0.277 0.000 1.074 262 L CA 1.890 56.206 54.840 -0.874 0.000 0.745 262 L CB -0.819 40.693 42.059 -0.911 0.000 0.898 262 L HN 0.386 nan 8.230 nan 0.000 0.433 263 L N -0.459 120.674 121.223 -0.149 0.000 2.017 263 L HA -0.177 4.200 4.340 0.061 0.000 0.208 263 L C 2.713 179.685 176.870 0.169 0.000 1.073 263 L CA 1.243 56.080 54.840 -0.005 0.000 0.745 263 L CB -0.948 41.076 42.059 -0.059 0.000 0.894 263 L HN 0.403 nan 8.230 nan 0.000 0.432 264 A N -0.632 122.323 122.820 0.225 0.000 1.908 264 A HA -0.211 4.145 4.320 0.061 0.000 0.218 264 A C 2.500 180.204 177.584 0.199 0.000 1.181 264 A CA 2.179 54.349 52.037 0.221 0.000 0.627 264 A CB -0.639 18.361 19.000 -0.001 0.000 0.818 264 A HN 0.395 nan 8.150 nan 0.000 0.445 265 S N -0.205 115.576 115.700 0.135 0.000 2.356 265 S HA -0.166 4.340 4.470 0.061 0.000 0.223 265 S C 1.954 176.639 174.600 0.141 0.000 1.032 265 S CA 1.666 59.960 58.200 0.156 0.000 1.005 265 S CB -0.271 63.064 63.200 0.225 0.000 0.867 265 S HN 0.631 nan 8.310 nan 0.000 0.449 266 K N 0.130 120.602 120.400 0.121 0.000 2.063 266 K HA -0.103 4.254 4.320 0.061 0.000 0.208 266 K C 1.871 178.545 176.600 0.124 0.000 1.048 266 K CA 1.420 57.769 56.287 0.102 0.000 0.928 266 K CB -0.297 32.252 32.500 0.081 0.000 0.713 266 K HN 0.329 nan 8.250 nan 0.000 0.442 267 F N 1.681 121.664 119.950 0.055 0.000 2.113 267 F HA -0.185 4.377 4.527 0.058 0.000 0.297 267 F C 2.285 178.113 175.800 0.047 0.000 1.103 267 F CA 1.643 59.680 58.000 0.062 0.000 1.248 267 F CB 0.151 39.218 39.000 0.112 0.000 0.999 267 F HN -0.066 nan 8.300 nan 0.000 0.475 268 E N -0.047 120.278 120.200 0.208 0.000 2.307 268 E HA 0.036 4.422 4.350 0.061 0.000 0.195 268 E C 0.159 176.778 176.600 0.032 0.000 0.975 268 E CA 0.160 56.633 56.400 0.122 0.000 0.878 268 E CB -0.031 29.815 29.700 0.243 0.000 0.845 268 E HN 0.205 nan 8.360 nan 0.000 0.488 269 E N 0.383 120.611 120.200 0.046 0.000 2.301 269 E HA 0.119 4.505 4.350 0.061 0.000 0.275 269 E C 1.173 177.739 176.600 -0.056 0.000 1.030 269 E CA -0.176 56.241 56.400 0.029 0.000 0.852 269 E CB 1.274 31.025 29.700 0.085 0.000 1.060 269 E HN 0.184 nan 8.360 nan 0.000 0.401 270 I N 1.206 121.710 120.570 -0.109 0.000 2.179 270 I HA -0.253 3.953 4.170 0.061 0.000 0.242 270 I C 0.312 176.124 176.117 -0.508 0.000 1.088 270 I CA 1.368 62.467 61.300 -0.334 0.000 1.357 270 I CB 0.005 37.772 38.000 -0.390 0.000 1.051 270 I HN 0.381 nan 8.210 nan 0.000 0.409 271 Y N 1.257 121.575 120.300 0.030 0.000 2.805 271 Y HA 0.368 4.949 4.550 0.051 0.000 0.339 271 Y C -2.254 173.676 175.900 0.050 0.000 1.012 271 Y CA -3.282 54.839 58.100 0.035 0.000 1.262 271 Y CB -0.243 38.235 38.460 0.029 0.000 1.100 271 Y HN -0.025 nan 8.280 nan 0.000 0.559 272 P HA 0.165 nan 4.420 nan 0.000 0.269 272 P C -2.502 174.884 177.300 0.143 0.000 1.215 272 P CA -1.271 61.926 63.100 0.162 0.000 0.780 272 P CB 0.368 32.161 31.700 0.155 0.000 0.898 273 P HA 0.135 nan 4.420 nan 0.000 0.270 273 P C -0.114 177.218 177.300 0.053 0.000 1.223 273 P CA -0.013 63.020 63.100 -0.111 0.000 0.785 273 P CB 0.418 31.678 31.700 -0.734 0.000 0.923 274 E N -0.144 120.060 120.200 0.006 0.000 2.392 274 E HA 0.026 4.412 4.350 0.061 0.000 0.259 274 E C 1.174 177.878 176.600 0.174 0.000 1.108 274 E CA -0.528 55.924 56.400 0.086 0.000 0.916 274 E CB 0.452 30.180 29.700 0.048 0.000 0.989 274 E HN 0.087 nan 8.360 nan 0.000 0.432 275 V N 2.121 122.154 119.914 0.198 0.000 2.332 275 V HA -0.329 3.828 4.120 0.061 0.000 0.248 275 V C 2.072 178.292 176.094 0.210 0.000 1.055 275 V CA 2.341 64.785 62.300 0.240 0.000 1.038 275 V CB -0.867 31.036 31.823 0.133 0.000 0.651 275 V HN 0.850 nan 8.190 nan 0.000 0.450 276 A N -0.117 122.781 122.820 0.131 0.000 1.917 276 A HA -0.312 4.044 4.320 0.061 0.000 0.219 276 A C 2.183 179.843 177.584 0.127 0.000 1.182 276 A CA 2.258 54.364 52.037 0.115 0.000 0.633 276 A CB -0.545 18.496 19.000 0.067 0.000 0.819 276 A HN 0.652 nan 8.150 nan 0.000 0.448 277 E N -1.355 118.867 120.200 0.037 0.000 2.110 277 E HA -0.150 4.237 4.350 0.061 0.000 0.193 277 E C 1.634 178.188 176.600 -0.077 0.000 0.988 277 E CA 1.208 57.581 56.400 -0.044 0.000 0.804 277 E CB -0.278 29.255 29.700 -0.280 0.000 0.745 277 E HN 0.719 nan 8.360 nan 0.000 0.458 278 F N 0.168 120.121 119.950 0.006 0.000 2.186 278 F HA -0.171 4.403 4.527 0.078 0.000 0.299 278 F C 2.249 178.146 175.800 0.162 0.000 1.090 278 F CA 0.652 58.682 58.000 0.050 0.000 1.307 278 F CB -0.469 38.536 39.000 0.008 0.000 1.019 278 F HN -0.116 nan 8.300 nan 0.000 0.489 279 V N -0.912 119.197 119.914 0.325 0.000 2.343 279 V HA -0.330 3.827 4.120 0.061 0.000 0.247 279 V C 2.074 178.334 176.094 0.276 0.000 1.051 279 V CA 1.874 64.340 62.300 0.276 0.000 1.036 279 V CB -0.924 31.029 31.823 0.217 0.000 0.654 279 V HN 0.368 nan 8.190 nan 0.000 0.451 280 Y N 1.909 122.300 120.300 0.150 0.000 2.128 280 Y HA -0.254 4.334 4.550 0.064 0.000 0.284 280 Y C 2.163 178.174 175.900 0.184 0.000 1.154 280 Y CA 2.195 60.378 58.100 0.138 0.000 1.149 280 Y CB -0.310 38.217 38.460 0.112 0.000 0.976 280 Y HN 0.407 nan 8.280 nan 0.000 0.505 281 I N -1.173 119.545 120.570 0.246 0.000 3.176 281 I HA -0.047 4.159 4.170 0.061 0.000 0.275 281 I C 1.875 178.234 176.117 0.405 0.000 1.298 281 I CA 1.514 62.967 61.300 0.256 0.000 1.445 281 I CB -1.528 36.668 38.000 0.327 0.000 1.075 281 I HN 0.256 nan 8.210 nan 0.000 0.482 282 T N -3.254 111.498 114.554 0.330 0.000 3.129 282 T HA 0.076 4.463 4.350 0.061 0.000 0.251 282 T C 0.444 175.160 174.700 0.027 0.000 1.117 282 T CA 0.097 62.339 62.100 0.237 0.000 1.034 282 T CB -0.673 68.395 68.868 0.333 0.000 0.968 282 T HN 0.343 nan 8.240 nan 0.000 0.526 283 D N 1.938 122.321 120.400 -0.029 0.000 2.746 283 D HA -0.124 4.553 4.640 0.061 0.000 0.236 283 D C -0.107 176.141 176.300 -0.086 0.000 1.129 283 D CA 1.110 55.046 54.000 -0.107 0.000 0.691 283 D CB -1.826 38.913 40.800 -0.101 0.000 1.077 283 D HN 0.501 nan 8.370 nan 0.000 0.432 284 D N -2.369 118.010 120.400 -0.035 0.000 2.882 284 D HA -0.205 4.472 4.640 0.061 0.000 0.229 284 D C 1.162 177.408 176.300 -0.091 0.000 1.167 284 D CA 1.593 55.583 54.000 -0.016 0.000 0.759 284 D CB -1.356 39.440 40.800 -0.008 0.000 1.088 284 D HN 0.450 nan 8.370 nan 0.000 0.425 285 T N -1.560 112.879 114.554 -0.192 0.000 2.904 285 T HA -0.092 4.294 4.350 0.061 0.000 0.267 285 T C 0.669 175.016 174.700 -0.589 0.000 1.059 285 T CA 1.069 62.890 62.100 -0.465 0.000 1.137 285 T CB 0.122 68.556 68.868 -0.723 0.000 0.879 285 T HN 0.260 nan 8.240 nan 0.000 0.467 286 Y N 0.720 121.025 120.300 0.009 0.000 2.570 286 Y HA 0.499 5.084 4.550 0.058 0.000 0.345 286 Y C 0.606 176.527 175.900 0.035 0.000 1.014 286 Y CA -1.859 56.251 58.100 0.018 0.000 1.063 286 Y CB 0.974 39.446 38.460 0.021 0.000 1.272 286 Y HN -0.115 nan 8.280 nan 0.000 0.477 287 T N -2.508 112.168 114.554 0.204 0.000 2.902 287 T HA 0.258 4.644 4.350 0.061 0.000 0.280 287 T C 1.052 175.827 174.700 0.125 0.000 0.992 287 T CA -0.848 61.331 62.100 0.132 0.000 1.015 287 T CB 1.540 70.462 68.868 0.090 0.000 1.044 287 T HN 0.786 nan 8.240 nan 0.000 0.520 288 K N 0.667 121.128 120.400 0.103 0.000 2.074 288 K HA -0.204 4.152 4.320 0.061 0.000 0.209 288 K C 2.222 178.857 176.600 0.059 0.000 1.048 288 K CA 1.721 58.060 56.287 0.087 0.000 0.926 288 K CB -0.220 32.327 32.500 0.079 0.000 0.713 288 K HN 0.733 nan 8.250 nan 0.000 0.444 289 K N 0.555 120.985 120.400 0.051 0.000 2.097 289 K HA -0.208 4.148 4.320 0.061 0.000 0.206 289 K C 2.076 178.691 176.600 0.024 0.000 1.049 289 K CA 1.677 57.983 56.287 0.031 0.000 0.933 289 K CB 0.033 32.550 32.500 0.028 0.000 0.717 289 K HN 0.275 nan 8.250 nan 0.000 0.442 290 Q N -0.028 119.798 119.800 0.042 0.000 2.046 290 Q HA -0.119 4.258 4.340 0.061 0.000 0.200 290 Q C 2.131 178.113 176.000 -0.031 0.000 0.975 290 Q CA 1.590 57.405 55.803 0.021 0.000 0.836 290 Q CB 0.077 28.859 28.738 0.074 0.000 0.896 290 Q HN 0.148 nan 8.270 nan 0.000 0.428 291 V N 1.257 121.163 119.914 -0.013 0.000 2.287 291 V HA -0.272 3.884 4.120 0.061 0.000 0.248 291 V C 2.184 178.247 176.094 -0.052 0.000 1.053 291 V CA 1.606 63.877 62.300 -0.048 0.000 1.027 291 V CB -0.543 31.289 31.823 0.015 0.000 0.646 291 V HN 0.367 nan 8.190 nan 0.000 0.447 292 L N -0.798 120.415 121.223 -0.016 0.000 2.093 292 L HA -0.117 4.259 4.340 0.061 0.000 0.208 292 L C 2.784 179.649 176.870 -0.009 0.000 1.085 292 L CA 1.432 56.265 54.840 -0.012 0.000 0.755 292 L CB -0.607 41.454 42.059 0.003 0.000 0.904 292 L HN 0.248 nan 8.230 nan 0.000 0.435 293 R N -0.563 119.927 120.500 -0.016 0.000 2.092 293 R HA -0.154 4.222 4.340 0.061 0.000 0.231 293 R C 2.223 178.525 176.300 0.003 0.000 1.119 293 R CA 1.312 57.408 56.100 -0.008 0.000 0.970 293 R CB -0.283 30.009 30.300 -0.013 0.000 0.864 293 R HN 0.200 nan 8.270 nan 0.000 0.440 294 M N 1.357 120.927 119.600 -0.050 0.000 2.159 294 M HA -0.159 4.358 4.480 0.061 0.000 0.263 294 M C 1.971 178.202 176.300 -0.115 0.000 1.063 294 M CA 1.669 56.909 55.300 -0.100 0.000 1.110 294 M CB -0.211 32.277 32.600 -0.187 0.000 1.374 294 M HN 0.069 nan 8.290 nan 0.000 0.411 295 E N -1.387 118.754 120.200 -0.098 0.000 2.070 295 E HA -0.325 4.062 4.350 0.061 0.000 0.197 295 E C 1.967 178.510 176.600 -0.096 0.000 1.004 295 E CA 1.932 58.262 56.400 -0.117 0.000 0.805 295 E CB -0.311 29.337 29.700 -0.087 0.000 0.744 295 E HN 0.719 nan 8.360 nan 0.000 0.451 296 H N -0.318 118.685 119.070 -0.112 0.000 2.321 296 H HA -0.127 4.464 4.556 0.059 0.000 0.300 296 H C 1.961 177.236 175.328 -0.087 0.000 1.087 296 H CA 1.732 57.724 56.048 -0.093 0.000 1.319 296 H CB -0.156 29.585 29.762 -0.036 0.000 1.379 296 H HN 0.209 nan 8.280 nan 0.000 0.501 297 L N -0.221 121.040 121.223 0.064 0.000 2.046 297 L HA -0.129 4.247 4.340 0.061 0.000 0.208 297 L C 2.224 179.144 176.870 0.084 0.000 1.077 297 L CA 1.247 56.134 54.840 0.079 0.000 0.747 297 L CB -0.685 41.454 42.059 0.133 0.000 0.896 297 L HN 0.181 nan 8.230 nan 0.000 0.432 298 V N -0.426 119.476 119.914 -0.019 0.000 2.343 298 V HA -0.310 3.846 4.120 0.061 0.000 0.247 298 V C 2.571 178.558 176.094 -0.179 0.000 1.051 298 V CA 1.997 64.268 62.300 -0.048 0.000 1.036 298 V CB -0.564 31.098 31.823 -0.268 0.000 0.654 298 V HN 0.431 nan 8.190 nan 0.000 0.451 299 L N -0.165 120.839 121.223 -0.364 0.000 2.046 299 L HA -0.196 4.180 4.340 0.061 0.000 0.208 299 L C 2.634 179.185 176.870 -0.532 0.000 1.077 299 L CA 1.924 56.356 54.840 -0.679 0.000 0.747 299 L CB -0.603 40.807 42.059 -1.082 0.000 0.896 299 L HN 0.324 nan 8.230 nan 0.000 0.432 300 K N 0.225 120.433 120.400 -0.320 0.000 2.026 300 K HA -0.160 4.197 4.320 0.061 0.000 0.208 300 K C 1.978 178.531 176.600 -0.079 0.000 1.048 300 K CA 1.568 57.775 56.287 -0.132 0.000 0.929 300 K CB -0.017 32.447 32.500 -0.061 0.000 0.713 300 K HN 0.106 nan 8.250 nan 0.000 0.439 301 V N 1.793 121.673 119.914 -0.057 0.000 2.407 301 V HA -0.203 3.954 4.120 0.061 0.000 0.248 301 V C 2.115 178.163 176.094 -0.076 0.000 1.055 301 V CA 1.397 63.654 62.300 -0.070 0.000 1.049 301 V CB -0.253 31.515 31.823 -0.092 0.000 0.662 301 V HN 0.331 nan 8.190 nan 0.000 0.455 302 L N -0.028 121.137 121.223 -0.097 0.000 2.591 302 L HA 0.340 4.716 4.340 0.061 0.000 0.228 302 L C 1.464 178.282 176.870 -0.087 0.000 1.133 302 L CA 0.531 55.301 54.840 -0.117 0.000 0.880 302 L CB -0.516 41.414 42.059 -0.216 0.000 1.033 302 L HN 0.381 nan 8.230 nan 0.000 0.450 303 A N -0.204 122.587 122.820 -0.050 0.000 2.783 303 A HA -0.295 4.061 4.320 0.061 0.000 0.292 303 A C 0.691 178.397 177.584 0.203 0.000 1.495 303 A CA 0.846 52.931 52.037 0.080 0.000 0.787 303 A CB -2.493 16.537 19.000 0.050 0.000 1.017 303 A HN 0.534 nan 8.150 nan 0.000 0.516 304 F N -2.354 117.525 119.950 -0.119 0.000 3.006 304 F HA -0.214 4.349 4.527 0.060 0.000 0.289 304 F C 0.378 176.106 175.800 -0.120 0.000 0.772 304 F CA 1.341 59.268 58.000 -0.122 0.000 1.162 304 F CB -1.257 37.696 39.000 -0.079 0.000 1.382 304 F HN 0.534 nan 8.300 nan 0.000 0.406 305 D N 1.977 122.365 120.400 -0.019 0.000 2.517 305 D HA 0.289 4.965 4.640 0.061 0.000 0.220 305 D C 1.193 177.403 176.300 -0.150 0.000 1.158 305 D CA 0.050 54.026 54.000 -0.039 0.000 0.992 305 D CB 0.239 41.028 40.800 -0.018 0.000 1.058 305 D HN 0.354 nan 8.370 nan 0.000 0.516 306 L N 0.209 121.307 121.223 -0.208 0.000 2.638 306 L HA 0.208 4.585 4.340 0.061 0.000 0.232 306 L C 1.364 177.933 176.870 -0.501 0.000 1.099 306 L CA 0.030 54.624 54.840 -0.410 0.000 0.883 306 L CB 0.330 42.084 42.059 -0.508 0.000 1.136 306 L HN 0.132 nan 8.230 nan 0.000 0.492 307 A N 1.332 123.961 122.820 -0.317 0.000 3.118 307 A HA 0.598 4.955 4.320 0.061 0.000 0.256 307 A C 0.673 178.220 177.584 -0.062 0.000 1.667 307 A CA -0.186 51.726 52.037 -0.208 0.000 1.338 307 A CB -0.618 18.471 19.000 0.150 0.000 1.127 307 A HN 0.201 nan 8.150 nan 0.000 0.634 308 A N 1.665 124.440 122.820 -0.075 0.000 2.327 308 A HA 0.701 5.058 4.320 0.061 0.000 0.283 308 A C -2.614 174.956 177.584 -0.024 0.000 1.127 308 A CA -1.637 50.390 52.037 -0.016 0.000 0.810 308 A CB 0.107 19.130 19.000 0.038 0.000 1.066 308 A HN 0.403 nan 8.150 nan 0.000 0.492 309 P HA 0.322 nan 4.420 nan 0.000 0.271 309 P C -0.054 177.268 177.300 0.038 0.000 1.216 309 P CA 0.135 63.213 63.100 -0.037 0.000 0.776 309 P CB 0.968 32.672 31.700 0.006 0.000 0.881 310 T N -1.456 113.099 114.554 0.003 0.000 2.907 310 T HA 0.461 4.847 4.350 0.061 0.000 0.290 310 T C 1.183 175.916 174.700 0.054 0.000 1.066 310 T CA -0.810 61.311 62.100 0.034 0.000 1.012 310 T CB 0.647 69.491 68.868 -0.040 0.000 1.184 310 T HN 0.107 nan 8.240 nan 0.000 0.522 311 I N 1.076 121.658 120.570 0.020 0.000 2.264 311 I HA -0.180 4.027 4.170 0.061 0.000 0.248 311 I C 2.710 178.726 176.117 -0.169 0.000 1.111 311 I CA 1.637 62.933 61.300 -0.007 0.000 1.382 311 I CB -0.424 37.571 38.000 -0.008 0.000 1.060 311 I HN 0.747 nan 8.210 nan 0.000 0.418 312 N N 0.978 119.433 118.700 -0.408 0.000 2.104 312 N HA -0.241 4.536 4.740 0.061 0.000 0.190 312 N C 1.850 177.189 175.510 -0.286 0.000 1.024 312 N CA 1.679 54.510 53.050 -0.365 0.000 0.853 312 N CB -0.099 38.149 38.487 -0.399 0.000 1.008 312 N HN 0.362 nan 8.380 nan 0.000 0.424 313 Q N -1.500 118.138 119.800 -0.269 0.000 2.170 313 Q HA -0.091 4.286 4.340 0.061 0.000 0.203 313 Q C 1.565 177.288 176.000 -0.461 0.000 0.976 313 Q CA 1.245 56.847 55.803 -0.335 0.000 0.858 313 Q CB -0.154 28.363 28.738 -0.367 0.000 0.907 313 Q HN 0.439 nan 8.270 nan 0.000 0.433 314 F N 0.267 120.015 119.950 -0.338 0.000 2.187 314 F HA -0.101 4.463 4.527 0.061 0.000 0.295 314 F C 2.028 177.235 175.800 -0.989 0.000 1.091 314 F CA 0.703 58.357 58.000 -0.578 0.000 1.308 314 F CB -0.361 38.329 39.000 -0.516 0.000 1.030 314 F HN -0.012 nan 8.300 nan 0.000 0.487 315 L N 0.008 120.864 121.223 -0.612 0.000 2.021 315 L HA -0.300 4.077 4.340 0.061 0.000 0.215 315 L C 2.705 178.828 176.870 -1.244 0.000 1.074 315 L CA 2.203 56.536 54.840 -0.845 0.000 0.760 315 L CB -1.217 40.467 42.059 -0.625 0.000 0.889 315 L HN 0.340 nan 8.230 nan 0.000 0.433 316 T N -3.707 110.363 114.554 -0.807 0.000 2.867 316 T HA -0.215 4.171 4.350 0.061 0.000 0.268 316 T C 1.698 176.234 174.700 -0.274 0.000 1.057 316 T CA 1.072 62.862 62.100 -0.517 0.000 1.136 316 T CB -0.232 68.531 68.868 -0.175 0.000 0.874 316 T HN 0.418 nan 8.240 nan 0.000 0.466 317 Q N -0.353 119.289 119.800 -0.263 0.000 2.083 317 Q HA -0.039 4.337 4.340 0.061 0.000 0.198 317 Q C 2.121 178.155 176.000 0.057 0.000 0.969 317 Q CA 1.225 56.991 55.803 -0.062 0.000 0.838 317 Q CB -0.277 28.468 28.738 0.012 0.000 0.900 317 Q HN 0.564 nan 8.270 nan 0.000 0.436 318 Y N -0.343 119.810 120.300 -0.245 0.000 2.224 318 Y HA -0.183 4.405 4.550 0.063 0.000 0.289 318 Y C 2.028 177.686 175.900 -0.403 0.000 1.146 318 Y CA 0.272 58.122 58.100 -0.417 0.000 1.182 318 Y CB -0.741 37.369 38.460 -0.583 0.000 0.983 318 Y HN 0.098 nan 8.280 nan 0.000 0.524 319 F N -0.255 119.559 119.950 -0.226 0.000 2.202 319 F HA -0.197 4.365 4.527 0.058 0.000 0.301 319 F C 2.141 177.947 175.800 0.010 0.000 1.082 319 F CA 0.548 58.483 58.000 -0.109 0.000 1.313 319 F CB -1.496 37.510 39.000 0.009 0.000 1.024 319 F HN 0.054 nan 8.300 nan 0.000 0.495 320 L N -0.992 120.352 121.223 0.203 0.000 2.456 320 L HA -0.182 4.194 4.340 0.061 0.000 0.224 320 L C 1.829 178.686 176.870 -0.022 0.000 1.148 320 L CA 0.843 55.724 54.840 0.069 0.000 0.825 320 L CB -0.655 41.383 42.059 -0.036 0.000 0.937 320 L HN 0.272 nan 8.230 nan 0.000 0.450 321 H N -0.717 118.358 119.070 0.009 0.000 2.526 321 H HA 0.156 4.748 4.556 0.060 0.000 0.274 321 H C 0.334 175.727 175.328 0.109 0.000 0.999 321 H CA -0.188 55.867 56.048 0.012 0.000 1.157 321 H CB 0.349 30.071 29.762 -0.068 0.000 1.407 321 H HN 0.476 nan 8.280 nan 0.000 0.568 322 Q N 1.349 121.306 119.800 0.261 0.000 2.340 322 Q HA 0.189 4.566 4.340 0.061 0.000 0.249 322 Q C -0.282 175.786 176.000 0.113 0.000 0.957 322 Q CA 0.208 56.155 55.803 0.240 0.000 0.882 322 Q CB 0.944 29.827 28.738 0.242 0.000 1.235 322 Q HN 0.333 nan 8.270 nan 0.000 0.439 323 Q N 2.346 122.198 119.800 0.086 0.000 2.533 323 Q HA 0.341 4.718 4.340 0.061 0.000 0.251 323 Q C -2.272 173.747 176.000 0.032 0.000 0.966 323 Q CA -1.397 54.432 55.803 0.044 0.000 0.714 323 Q CB 1.284 30.041 28.738 0.032 0.000 1.284 323 Q HN 0.486 nan 8.270 nan 0.000 0.478 324 P HA 0.512 nan 4.420 nan 0.000 0.287 324 P C -0.798 176.518 177.300 0.028 0.000 1.296 324 P CA -0.728 62.384 63.100 0.020 0.000 0.811 324 P CB 0.655 32.359 31.700 0.007 0.000 1.211 325 A N 1.239 124.073 122.820 0.023 0.000 2.498 325 A HA 0.232 4.589 4.320 0.061 0.000 0.239 325 A C 0.354 177.927 177.584 -0.019 0.000 1.068 325 A CA 0.040 52.087 52.037 0.016 0.000 0.766 325 A CB -0.705 18.301 19.000 0.010 0.000 1.003 325 A HN 0.637 nan 8.150 nan 0.000 0.497 326 N N 1.597 120.270 118.700 -0.046 0.000 2.410 326 N HA 0.163 4.939 4.740 0.061 0.000 0.287 326 N C 0.396 175.810 175.510 -0.160 0.000 1.044 326 N CA -0.540 52.459 53.050 -0.085 0.000 0.881 326 N CB 1.474 39.924 38.487 -0.061 0.000 1.405 326 N HN 0.462 nan 8.380 nan 0.000 0.490 327 C N 2.857 122.022 119.300 -0.225 0.000 2.440 327 C HA -0.005 4.491 4.460 0.061 0.000 0.278 327 C C 2.314 177.034 174.990 -0.449 0.000 1.295 327 C CA 0.578 59.360 59.018 -0.394 0.000 1.738 327 C CB -0.345 27.020 27.740 -0.625 0.000 1.987 327 C HN 0.708 nan 8.230 nan 0.000 0.492 328 K N 0.482 120.684 120.400 -0.329 0.000 2.057 328 K HA -0.102 4.254 4.320 0.061 0.000 0.206 328 K C 1.936 178.490 176.600 -0.078 0.000 1.050 328 K CA 1.121 57.310 56.287 -0.163 0.000 0.935 328 K CB -0.401 32.043 32.500 -0.092 0.000 0.715 328 K HN 0.354 nan 8.250 nan 0.000 0.439 329 V N 2.204 122.061 119.914 -0.095 0.000 2.287 329 V HA -0.268 3.889 4.120 0.061 0.000 0.248 329 V C 2.131 178.186 176.094 -0.064 0.000 1.053 329 V CA 1.860 64.125 62.300 -0.058 0.000 1.027 329 V CB -0.453 31.337 31.823 -0.054 0.000 0.646 329 V HN 0.356 nan 8.190 nan 0.000 0.447 330 E N -0.086 119.957 120.200 -0.261 0.000 2.051 330 E HA -0.171 4.216 4.350 0.061 0.000 0.192 330 E C 2.435 179.024 176.600 -0.017 0.000 0.991 330 E CA 1.600 57.653 56.400 -0.579 0.000 0.799 330 E CB -0.237 28.980 29.700 -0.803 0.000 0.748 330 E HN 0.511 nan 8.360 nan 0.000 0.449 331 S N 1.059 116.822 115.700 0.105 0.000 2.368 331 S HA -0.126 4.381 4.470 0.061 0.000 0.224 331 S C 1.907 176.683 174.600 0.293 0.000 1.029 331 S CA 0.587 58.991 58.200 0.340 0.000 0.988 331 S CB -0.175 63.305 63.200 0.467 0.000 0.838 331 S HN 0.122 nan 8.310 nan 0.000 0.462 332 L N 1.996 123.325 121.223 0.177 0.000 2.083 332 L HA 0.027 4.403 4.340 0.061 0.000 0.209 332 L C 2.302 179.256 176.870 0.140 0.000 1.083 332 L CA 1.778 56.706 54.840 0.147 0.000 0.752 332 L CB -1.085 41.030 42.059 0.093 0.000 0.899 332 L HN 0.241 nan 8.230 nan 0.000 0.433 333 A N -0.907 122.038 122.820 0.208 0.000 1.902 333 A HA -0.204 4.153 4.320 0.061 0.000 0.217 333 A C 2.218 179.934 177.584 0.220 0.000 1.181 333 A CA 2.000 54.206 52.037 0.283 0.000 0.623 333 A CB -0.504 18.867 19.000 0.619 0.000 0.818 333 A HN 0.454 nan 8.150 nan 0.000 0.443 334 M N -1.614 118.162 119.600 0.293 0.000 2.117 334 M HA -0.098 4.418 4.480 0.061 0.000 0.262 334 M C 2.153 178.420 176.300 -0.054 0.000 1.065 334 M CA 1.383 56.816 55.300 0.220 0.000 1.114 334 M CB -1.291 31.548 32.600 0.399 0.000 1.361 334 M HN 0.585 nan 8.290 nan 0.000 0.408 335 F N 1.482 121.142 119.950 -0.483 0.000 2.102 335 F HA -0.192 4.370 4.527 0.059 0.000 0.298 335 F C 2.010 177.496 175.800 -0.522 0.000 1.105 335 F CA 1.555 58.958 58.000 -0.995 0.000 1.239 335 F CB -0.589 37.854 39.000 -0.927 0.000 0.991 335 F HN 0.012 nan 8.300 nan 0.000 0.474 336 L N 0.044 120.941 121.223 -0.544 0.000 2.046 336 L HA -0.099 4.277 4.340 0.061 0.000 0.208 336 L C 2.866 179.477 176.870 -0.430 0.000 1.077 336 L CA 1.287 55.766 54.840 -0.602 0.000 0.747 336 L CB -1.719 40.112 42.059 -0.381 0.000 0.896 336 L HN 0.348 nan 8.230 nan 0.000 0.432 337 G N -0.446 108.216 108.800 -0.230 0.000 2.440 337 G HA2 -0.272 3.724 3.960 0.061 0.000 0.218 337 G HA3 -0.272 3.724 3.960 0.061 0.000 0.218 337 G C 1.474 176.297 174.900 -0.127 0.000 1.154 337 G CA 0.721 45.749 45.100 -0.120 0.000 0.767 337 G HN 0.385 nan 8.290 nan 0.000 0.552 338 E N -0.203 119.899 120.200 -0.164 0.000 2.077 338 E HA -0.024 4.362 4.350 0.061 0.000 0.193 338 E C 2.623 179.036 176.600 -0.310 0.000 0.989 338 E CA 0.351 56.631 56.400 -0.200 0.000 0.800 338 E CB -0.184 29.437 29.700 -0.132 0.000 0.746 338 E HN 0.391 nan 8.360 nan 0.000 0.452 339 L N 0.878 121.821 121.223 -0.466 0.000 2.081 339 L HA -0.246 4.130 4.340 0.061 0.000 0.212 339 L C 2.664 179.306 176.870 -0.380 0.000 1.080 339 L CA 1.532 56.097 54.840 -0.459 0.000 0.754 339 L CB -0.610 41.090 42.059 -0.598 0.000 0.893 339 L HN 0.245 nan 8.230 nan 0.000 0.433 340 S N -0.365 115.046 115.700 -0.482 0.000 2.447 340 S HA -0.104 4.402 4.470 0.061 0.000 0.233 340 S C 1.866 176.316 174.600 -0.251 0.000 1.006 340 S CA 0.605 58.403 58.200 -0.669 0.000 0.957 340 S CB -0.489 62.121 63.200 -0.985 0.000 0.773 340 S HN 0.407 nan 8.310 nan 0.000 0.507 341 L N 0.677 121.783 121.223 -0.194 0.000 2.201 341 L HA -0.001 4.376 4.340 0.061 0.000 0.212 341 L C 2.375 179.222 176.870 -0.039 0.000 1.105 341 L CA 0.763 55.538 54.840 -0.109 0.000 0.775 341 L CB -0.536 41.405 42.059 -0.196 0.000 0.913 341 L HN 0.330 nan 8.230 nan 0.000 0.440 342 I N -0.642 119.892 120.570 -0.059 0.000 2.439 342 I HA -0.125 4.081 4.170 0.061 0.000 0.251 342 I C 0.252 176.418 176.117 0.081 0.000 1.139 342 I CA 1.174 62.468 61.300 -0.011 0.000 1.438 342 I CB -0.515 37.420 38.000 -0.109 0.000 1.085 342 I HN 0.202 nan 8.210 nan 0.000 0.427 343 D N 1.351 121.834 120.400 0.139 0.000 2.477 343 D HA 0.355 5.031 4.640 0.061 0.000 0.239 343 D C 1.188 177.602 176.300 0.189 0.000 1.102 343 D CA -0.014 54.107 54.000 0.201 0.000 0.901 343 D CB 1.806 42.775 40.800 0.283 0.000 1.026 343 D HN -0.009 nan 8.370 nan 0.000 0.515 344 A N 2.143 125.022 122.820 0.098 0.000 1.986 344 A HA -0.171 4.185 4.320 0.061 0.000 0.220 344 A C 1.039 178.614 177.584 -0.015 0.000 1.171 344 A CA 1.213 53.274 52.037 0.041 0.000 0.640 344 A CB -0.009 18.964 19.000 -0.045 0.000 0.811 344 A HN 0.386 nan 8.150 nan 0.000 0.451 345 D N -1.287 119.092 120.400 -0.034 0.000 2.329 345 D HA 0.373 5.049 4.640 0.061 0.000 0.232 345 D C -1.964 174.272 176.300 -0.106 0.000 1.088 345 D CA -2.189 51.757 54.000 -0.091 0.000 0.835 345 D CB 1.525 42.274 40.800 -0.085 0.000 1.078 345 D HN 0.084 nan 8.370 nan 0.000 0.495 346 P HA 0.044 nan 4.420 nan 0.000 0.267 346 P C 0.585 177.710 177.300 -0.292 0.000 1.289 346 P CA 0.057 62.966 63.100 -0.319 0.000 0.866 346 P CB 0.163 31.648 31.700 -0.360 0.000 1.309 347 Y N 0.286 120.632 120.300 0.077 0.000 2.439 347 Y HA 0.004 4.591 4.550 0.062 0.000 0.292 347 Y C 2.382 178.326 175.900 0.072 0.000 1.130 347 Y CA 0.601 58.791 58.100 0.149 0.000 1.254 347 Y CB -1.093 37.437 38.460 0.116 0.000 1.000 347 Y HN -0.157 nan 8.280 nan 0.000 0.554 348 L N 0.766 122.044 121.223 0.092 0.000 2.349 348 L HA -0.250 4.126 4.340 0.061 0.000 0.220 348 L C 2.251 179.094 176.870 -0.045 0.000 1.130 348 L CA 1.608 56.470 54.840 0.037 0.000 0.791 348 L CB -0.419 41.631 42.059 -0.015 0.000 0.918 348 L HN 0.365 nan 8.230 nan 0.000 0.444 349 K N -1.100 119.185 120.400 -0.192 0.000 2.418 349 K HA -0.057 4.299 4.320 0.061 0.000 0.195 349 K C -0.229 176.126 176.600 -0.408 0.000 1.035 349 K CA 0.188 56.262 56.287 -0.355 0.000 1.003 349 K CB 0.076 32.270 32.500 -0.510 0.000 0.793 349 K HN 0.070 nan 8.250 nan 0.000 0.494 350 Y N 1.365 121.669 120.300 0.007 0.000 2.420 350 Y HA 0.376 4.962 4.550 0.060 0.000 0.334 350 Y C 0.278 176.179 175.900 0.002 0.000 1.094 350 Y CA -1.322 56.775 58.100 -0.005 0.000 1.126 350 Y CB 1.177 39.649 38.460 0.020 0.000 1.217 350 Y HN -0.197 nan 8.280 nan 0.000 0.462 351 L N 4.085 125.385 121.223 0.128 0.000 2.453 351 L HA 0.217 4.594 4.340 0.061 0.000 0.261 351 L C -1.452 175.432 176.870 0.024 0.000 1.179 351 L CA -1.617 53.255 54.840 0.053 0.000 0.813 351 L CB 0.716 42.779 42.059 0.006 0.000 1.110 351 L HN 0.458 nan 8.230 nan 0.000 0.466 352 P HA -0.186 nan 4.420 nan 0.000 0.216 352 P C 1.532 178.746 177.300 -0.143 0.000 1.153 352 P CA 1.487 64.608 63.100 0.036 0.000 0.858 352 P CB 0.117 31.930 31.700 0.188 0.000 0.789 353 S N -1.659 113.716 115.700 -0.543 0.000 2.423 353 S HA -0.088 4.419 4.470 0.061 0.000 0.231 353 S C 1.923 176.471 174.600 -0.087 0.000 1.014 353 S CA 1.193 58.907 58.200 -0.810 0.000 0.965 353 S CB -1.528 60.998 63.200 -1.123 0.000 0.785 353 S HN -0.033 nan 8.310 nan 0.000 0.495 354 V N 1.708 121.535 119.914 -0.144 0.000 2.379 354 V HA 0.073 4.229 4.120 0.061 0.000 0.243 354 V C 2.381 178.364 176.094 -0.185 0.000 1.035 354 V CA 1.191 63.329 62.300 -0.270 0.000 1.035 354 V CB -0.596 31.030 31.823 -0.329 0.000 0.673 354 V HN 0.442 nan 8.190 nan 0.000 0.457 355 I N 0.889 121.401 120.570 -0.097 0.000 2.208 355 I HA -0.270 3.937 4.170 0.061 0.000 0.245 355 I C 2.652 178.756 176.117 -0.021 0.000 1.097 355 I CA 1.604 62.854 61.300 -0.082 0.000 1.363 355 I CB -0.547 37.432 38.000 -0.035 0.000 1.051 355 I HN 0.294 nan 8.210 nan 0.000 0.413 356 A N 0.639 123.488 122.820 0.048 0.000 1.933 356 A HA -0.144 4.212 4.320 0.061 0.000 0.218 356 A C 2.536 180.352 177.584 0.386 0.000 1.175 356 A CA 1.839 53.973 52.037 0.161 0.000 0.628 356 A CB -0.759 18.285 19.000 0.072 0.000 0.814 356 A HN 0.436 nan 8.150 nan 0.000 0.444 357 A N -0.191 122.834 122.820 0.342 0.000 1.898 357 A HA 0.225 4.581 4.320 0.061 0.000 0.216 357 A C 2.509 180.044 177.584 -0.080 0.000 1.181 357 A CA 1.910 53.995 52.037 0.080 0.000 0.620 357 A CB -1.007 17.706 19.000 -0.478 0.000 0.819 357 A HN 1.005 nan 8.150 nan 0.000 0.442 358 A N 0.036 122.773 122.820 -0.138 0.000 1.877 358 A HA 0.129 4.485 4.320 0.061 0.000 0.216 358 A C 2.527 180.149 177.584 0.064 0.000 1.186 358 A CA 2.239 54.216 52.037 -0.099 0.000 0.620 358 A CB -1.109 17.789 19.000 -0.170 0.000 0.822 358 A HN 1.070 nan 8.150 nan 0.000 0.443 359 A N -1.276 121.596 122.820 0.087 0.000 1.908 359 A HA -0.073 4.283 4.320 0.061 0.000 0.218 359 A C 2.061 179.803 177.584 0.264 0.000 1.181 359 A CA 1.736 53.841 52.037 0.113 0.000 0.627 359 A CB -0.739 18.307 19.000 0.077 0.000 0.818 359 A HN 0.670 nan 8.150 nan 0.000 0.445 360 F N 0.263 120.377 119.950 0.274 0.000 2.134 360 F HA -0.171 4.392 4.527 0.060 0.000 0.299 360 F C 2.210 178.223 175.800 0.356 0.000 1.097 360 F CA 2.185 60.426 58.000 0.401 0.000 1.264 360 F CB -0.703 38.660 39.000 0.606 0.000 1.001 360 F HN 0.526 nan 8.300 nan 0.000 0.479 361 H N -0.345 118.850 119.070 0.208 0.000 2.321 361 H HA -0.159 4.433 4.556 0.061 0.000 0.300 361 H C 2.076 177.427 175.328 0.038 0.000 1.087 361 H CA 2.262 58.356 56.048 0.077 0.000 1.319 361 H CB -0.619 29.179 29.762 0.060 0.000 1.379 361 H HN 0.295 nan 8.280 nan 0.000 0.501 362 L N 0.411 121.608 121.223 -0.043 0.000 2.046 362 L HA -0.011 4.365 4.340 0.061 0.000 0.208 362 L C 2.466 179.335 176.870 -0.002 0.000 1.077 362 L CA 1.934 56.756 54.840 -0.031 0.000 0.747 362 L CB -1.351 40.764 42.059 0.093 0.000 0.896 362 L HN 0.442 nan 8.230 nan 0.000 0.432 363 A N -0.903 121.911 122.820 -0.011 0.000 1.877 363 A HA -0.194 4.163 4.320 0.061 0.000 0.216 363 A C 2.236 179.772 177.584 -0.080 0.000 1.186 363 A CA 1.818 53.852 52.037 -0.005 0.000 0.620 363 A CB -1.000 18.034 19.000 0.055 0.000 0.822 363 A HN 0.418 nan 8.150 nan 0.000 0.443 364 L N -1.799 119.294 121.223 -0.217 0.000 2.042 364 L HA -0.165 4.211 4.340 0.061 0.000 0.210 364 L C 2.322 179.121 176.870 -0.119 0.000 1.076 364 L CA 2.173 56.867 54.840 -0.243 0.000 0.749 364 L CB -0.785 41.017 42.059 -0.429 0.000 0.893 364 L HN 0.549 nan 8.230 nan 0.000 0.432 365 Y N -0.360 119.768 120.300 -0.287 0.000 2.220 365 Y HA -0.192 4.394 4.550 0.060 0.000 0.291 365 Y C 2.486 178.321 175.900 -0.109 0.000 1.129 365 Y CA 2.047 60.006 58.100 -0.235 0.000 1.161 365 Y CB -0.685 37.536 38.460 -0.399 0.000 0.997 365 Y HN 0.160 nan 8.280 nan 0.000 0.522 366 T N -0.496 114.006 114.554 -0.086 0.000 2.720 366 T HA -0.167 4.219 4.350 0.061 0.000 0.268 366 T C 2.007 176.641 174.700 -0.109 0.000 1.037 366 T CA 1.890 63.945 62.100 -0.074 0.000 1.144 366 T CB -0.641 68.311 68.868 0.140 0.000 0.864 366 T HN 0.188 nan 8.240 nan 0.000 0.444 367 V N 1.294 121.160 119.914 -0.080 0.000 2.500 367 V HA -0.017 4.139 4.120 0.061 0.000 0.243 367 V C 2.659 178.700 176.094 -0.089 0.000 1.039 367 V CA 1.866 64.126 62.300 -0.067 0.000 1.053 367 V CB -0.405 31.390 31.823 -0.047 0.000 0.695 367 V HN 0.702 nan 8.190 nan 0.000 0.463 368 T N -3.992 110.502 114.554 -0.101 0.000 3.003 368 T HA 0.364 4.751 4.350 0.061 0.000 0.261 368 T C 1.519 176.168 174.700 -0.086 0.000 1.003 368 T CA 0.995 63.048 62.100 -0.078 0.000 0.917 368 T CB 0.988 69.825 68.868 -0.050 0.000 1.084 368 T HN 0.881 nan 8.240 nan 0.000 0.522 369 G N 1.478 110.183 108.800 -0.157 0.000 2.184 369 G HA2 -0.278 3.718 3.960 0.061 0.000 0.264 369 G HA3 -0.278 3.718 3.960 0.061 0.000 0.264 369 G C -0.015 174.950 174.900 0.108 0.000 0.975 369 G CA 0.452 45.464 45.100 -0.146 0.000 0.642 369 G HN 0.717 nan 8.290 nan 0.000 0.536 370 Q N 0.013 119.860 119.800 0.079 0.000 2.316 370 Q HA 0.687 5.063 4.340 0.061 0.000 0.215 370 Q C 0.065 176.165 176.000 0.167 0.000 1.020 370 Q CA 0.088 55.957 55.803 0.110 0.000 0.970 370 Q CB 1.110 29.876 28.738 0.047 0.000 1.187 370 Q HN 0.229 nan 8.270 nan 0.000 0.546 371 S N -0.582 115.226 115.700 0.180 0.000 2.634 371 S HA 0.252 4.759 4.470 0.061 0.000 0.296 371 S C -1.390 173.416 174.600 0.343 0.000 1.104 371 S CA -0.796 57.596 58.200 0.320 0.000 0.920 371 S CB 0.791 64.165 63.200 0.289 0.000 1.111 371 S HN 0.608 nan 8.310 nan 0.000 0.493 372 W N 5.631 127.111 121.300 0.300 0.000 2.571 372 W HA -0.032 4.664 4.660 0.059 0.000 0.351 372 W C -2.544 174.031 176.519 0.092 0.000 1.106 372 W CA -0.375 57.060 57.345 0.150 0.000 1.158 372 W CB 0.082 29.549 29.460 0.010 0.000 1.161 372 W HN 0.343 nan 8.180 nan 0.000 0.578 373 P HA -0.013 nan 4.420 nan 0.000 0.277 373 P C 0.561 177.691 177.300 -0.283 0.000 1.240 373 P CA 0.073 63.079 63.100 -0.157 0.000 0.798 373 P CB 1.149 32.800 31.700 -0.080 0.000 0.979 374 E N 1.483 121.610 120.200 -0.122 0.000 2.130 374 E HA -0.188 4.198 4.350 0.061 0.000 0.196 374 E C 1.666 178.184 176.600 -0.136 0.000 0.998 374 E CA 2.110 58.452 56.400 -0.097 0.000 0.806 374 E CB -0.223 29.458 29.700 -0.031 0.000 0.738 374 E HN 0.546 nan 8.360 nan 0.000 0.459 375 S N 0.060 115.695 115.700 -0.108 0.000 2.400 375 S HA -0.136 4.371 4.470 0.061 0.000 0.232 375 S C 2.139 176.605 174.600 -0.223 0.000 1.025 375 S CA 0.983 59.161 58.200 -0.038 0.000 0.993 375 S CB -0.417 62.880 63.200 0.162 0.000 0.808 375 S HN 0.295 nan 8.310 nan 0.000 0.478 376 L N 0.681 121.573 121.223 -0.551 0.000 2.307 376 L HA 0.113 4.489 4.340 0.061 0.000 0.211 376 L C 2.521 179.083 176.870 -0.515 0.000 1.099 376 L CA 0.237 54.547 54.840 -0.885 0.000 0.816 376 L CB -0.310 40.747 42.059 -1.671 0.000 0.952 376 L HN 0.213 nan 8.230 nan 0.000 0.455 377 V N -0.472 119.241 119.914 -0.335 0.000 2.287 377 V HA -0.290 3.867 4.120 0.061 0.000 0.248 377 V C 2.557 178.625 176.094 -0.043 0.000 1.053 377 V CA 1.543 63.840 62.300 -0.005 0.000 1.027 377 V CB -0.528 31.322 31.823 0.046 0.000 0.646 377 V HN 0.466 nan 8.190 nan 0.000 0.447 378 Q N 0.104 119.856 119.800 -0.081 0.000 2.061 378 Q HA -0.253 4.123 4.340 0.061 0.000 0.204 378 Q C 2.317 178.280 176.000 -0.061 0.000 0.984 378 Q CA 1.933 57.708 55.803 -0.047 0.000 0.846 378 Q CB -0.418 28.304 28.738 -0.027 0.000 0.902 378 Q HN 0.644 nan 8.270 nan 0.000 0.421 379 K N 0.108 120.431 120.400 -0.128 0.000 2.031 379 K HA -0.101 4.256 4.320 0.061 0.000 0.205 379 K C 1.976 178.483 176.600 -0.156 0.000 1.049 379 K CA 1.753 57.943 56.287 -0.162 0.000 0.939 379 K CB 0.107 32.438 32.500 -0.283 0.000 0.717 379 K HN 0.344 nan 8.250 nan 0.000 0.438 380 T N -4.156 110.299 114.554 -0.164 0.000 3.015 380 T HA 0.202 4.588 4.350 0.061 0.000 0.250 380 T C 1.390 175.914 174.700 -0.294 0.000 1.057 380 T CA 0.672 62.650 62.100 -0.203 0.000 1.066 380 T CB 0.463 69.184 68.868 -0.245 0.000 0.959 380 T HN 0.387 nan 8.240 nan 0.000 0.488 381 G N 0.805 109.548 108.800 -0.095 0.000 2.184 381 G HA2 -0.253 3.743 3.960 0.061 0.000 0.264 381 G HA3 -0.253 3.743 3.960 0.061 0.000 0.264 381 G C -0.182 174.790 174.900 0.120 0.000 0.975 381 G CA 0.343 45.436 45.100 -0.011 0.000 0.642 381 G HN 0.595 nan 8.290 nan 0.000 0.536 382 Y N 1.741 122.139 120.300 0.163 0.000 2.299 382 Y HA 0.592 5.178 4.550 0.060 0.000 0.326 382 Y C 1.198 177.207 175.900 0.182 0.000 1.164 382 Y CA -0.667 57.492 58.100 0.098 0.000 1.234 382 Y CB 1.210 39.662 38.460 -0.014 0.000 1.219 382 Y HN 0.362 nan 8.280 nan 0.000 0.497 383 T N -1.275 113.386 114.554 0.178 0.000 2.926 383 T HA 0.454 4.840 4.350 0.061 0.000 0.289 383 T C 0.888 175.501 174.700 -0.146 0.000 1.054 383 T CA -0.938 61.226 62.100 0.106 0.000 1.015 383 T CB 0.943 69.862 68.868 0.085 0.000 1.167 383 T HN 0.545 nan 8.240 nan 0.000 0.526 384 L N 0.260 121.390 121.223 -0.156 0.000 2.187 384 L HA -0.076 4.301 4.340 0.061 0.000 0.213 384 L C 2.884 179.624 176.870 -0.217 0.000 1.100 384 L CA 1.827 56.493 54.840 -0.290 0.000 0.765 384 L CB -0.469 41.429 42.059 -0.268 0.000 0.904 384 L HN 0.909 nan 8.230 nan 0.000 0.437 385 E N 0.171 120.294 120.200 -0.128 0.000 2.072 385 E HA -0.224 4.162 4.350 0.061 0.000 0.191 385 E C 2.079 178.612 176.600 -0.112 0.000 0.985 385 E CA 1.861 58.202 56.400 -0.098 0.000 0.801 385 E CB 0.042 29.711 29.700 -0.052 0.000 0.750 385 E HN 0.517 nan 8.360 nan 0.000 0.452 386 T N -0.795 113.690 114.554 -0.114 0.000 2.951 386 T HA -0.049 4.337 4.350 0.061 0.000 0.268 386 T C 1.962 176.521 174.700 -0.235 0.000 1.073 386 T CA 0.836 62.857 62.100 -0.131 0.000 1.134 386 T CB -0.256 68.566 68.868 -0.076 0.000 0.884 386 T HN 0.163 nan 8.240 nan 0.000 0.479 387 L N 0.140 121.171 121.223 -0.319 0.000 2.418 387 L HA 0.207 4.584 4.340 0.061 0.000 0.218 387 L C 2.864 179.555 176.870 -0.298 0.000 1.125 387 L CA 0.503 55.102 54.840 -0.401 0.000 0.835 387 L CB -0.487 41.243 42.059 -0.548 0.000 0.953 387 L HN 0.245 nan 8.230 nan 0.000 0.454 388 K N 1.000 121.266 120.400 -0.224 0.000 2.052 388 K HA -0.229 4.128 4.320 0.061 0.000 0.215 388 K C -0.443 176.084 176.600 -0.123 0.000 1.053 388 K CA 2.117 58.308 56.287 -0.161 0.000 0.934 388 K CB -0.834 31.595 32.500 -0.117 0.000 0.717 388 K HN 0.169 nan 8.250 nan 0.000 0.450 389 P HA -0.183 nan 4.420 nan 0.000 0.215 389 P C 1.593 178.829 177.300 -0.108 0.000 1.157 389 P CA 1.197 64.286 63.100 -0.018 0.000 0.874 389 P CB -0.095 31.661 31.700 0.093 0.000 0.790 390 C N -1.339 117.730 119.300 -0.386 0.000 2.446 390 C HA -0.047 4.450 4.460 0.061 0.000 0.277 390 C C 2.505 177.314 174.990 -0.301 0.000 1.275 390 C CA 0.365 58.918 59.018 -0.775 0.000 1.727 390 C CB -1.980 25.119 27.740 -1.068 0.000 2.010 390 C HN 0.079 nan 8.230 nan 0.000 0.486 391 L N 0.922 122.016 121.223 -0.215 0.000 2.042 391 L HA -0.085 4.291 4.340 0.061 0.000 0.210 391 L C 2.346 179.222 176.870 0.010 0.000 1.076 391 L CA 1.920 56.709 54.840 -0.086 0.000 0.749 391 L CB -0.848 41.142 42.059 -0.115 0.000 0.893 391 L HN 0.372 nan 8.230 nan 0.000 0.432 392 L N -1.168 120.051 121.223 -0.007 0.000 2.046 392 L HA -0.213 4.164 4.340 0.061 0.000 0.208 392 L C 2.241 179.168 176.870 0.096 0.000 1.077 392 L CA 1.253 56.130 54.840 0.061 0.000 0.747 392 L CB -0.779 41.298 42.059 0.029 0.000 0.896 392 L HN 0.265 nan 8.230 nan 0.000 0.432 393 D N 0.018 120.448 120.400 0.051 0.000 2.117 393 D HA -0.168 4.509 4.640 0.061 0.000 0.197 393 D C 2.127 178.545 176.300 0.198 0.000 0.987 393 D CA 1.056 55.098 54.000 0.069 0.000 0.829 393 D CB -0.083 40.697 40.800 -0.033 0.000 0.961 393 D HN 0.104 nan 8.370 nan 0.000 0.460 394 L N 0.615 121.968 121.223 0.218 0.000 2.083 394 L HA -0.142 4.234 4.340 0.061 0.000 0.209 394 L C 2.182 179.190 176.870 0.229 0.000 1.083 394 L CA 1.662 56.630 54.840 0.214 0.000 0.752 394 L CB -0.644 41.462 42.059 0.078 0.000 0.899 394 L HN 0.210 nan 8.230 nan 0.000 0.433 395 H N -1.694 117.455 119.070 0.132 0.000 2.326 395 H HA -0.130 4.462 4.556 0.060 0.000 0.301 395 H C 1.948 177.364 175.328 0.147 0.000 1.081 395 H CA 1.259 57.405 56.048 0.162 0.000 1.334 395 H CB 0.484 30.314 29.762 0.113 0.000 1.385 395 H HN 0.324 nan 8.280 nan 0.000 0.504 396 Q N 0.165 119.991 119.800 0.043 0.000 2.061 396 Q HA -0.109 4.267 4.340 0.061 0.000 0.204 396 Q C 2.387 178.413 176.000 0.043 0.000 0.984 396 Q CA 1.835 57.627 55.803 -0.018 0.000 0.846 396 Q CB -0.885 27.871 28.738 0.030 0.000 0.902 396 Q HN 0.472 nan 8.270 nan 0.000 0.421 397 T N 0.850 115.482 114.554 0.130 0.000 2.720 397 T HA -0.173 4.214 4.350 0.061 0.000 0.268 397 T C 1.536 176.325 174.700 0.148 0.000 1.037 397 T CA 1.338 63.529 62.100 0.152 0.000 1.144 397 T CB -0.417 68.570 68.868 0.199 0.000 0.864 397 T HN 0.257 nan 8.240 nan 0.000 0.444 398 Y N 1.667 121.958 120.300 -0.016 0.000 2.145 398 Y HA -0.029 4.558 4.550 0.062 0.000 0.286 398 Y C 2.060 177.961 175.900 0.002 0.000 1.145 398 Y CA 0.717 58.813 58.100 -0.007 0.000 1.148 398 Y CB -0.901 37.583 38.460 0.041 0.000 0.981 398 Y HN 0.180 nan 8.280 nan 0.000 0.507 399 L N -0.435 120.769 121.223 -0.033 0.000 2.141 399 L HA -0.195 4.181 4.340 0.061 0.000 0.209 399 L C 2.253 179.105 176.870 -0.030 0.000 1.094 399 L CA 1.428 56.181 54.840 -0.145 0.000 0.763 399 L CB -0.303 41.609 42.059 -0.244 0.000 0.908 399 L HN 0.053 nan 8.230 nan 0.000 0.437 400 R N -0.803 119.716 120.500 0.032 0.000 2.317 400 R HA 0.142 4.519 4.340 0.061 0.000 0.208 400 R C 2.210 178.582 176.300 0.121 0.000 0.914 400 R CA 0.480 56.618 56.100 0.063 0.000 1.060 400 R CB -0.040 30.300 30.300 0.067 0.000 1.015 400 R HN 0.234 nan 8.270 nan 0.000 0.498 401 A N 2.489 125.397 122.820 0.146 0.000 1.917 401 A HA -0.096 4.261 4.320 0.061 0.000 0.219 401 A C -0.494 177.195 177.584 0.176 0.000 1.182 401 A CA 1.206 53.348 52.037 0.175 0.000 0.633 401 A CB -1.104 18.030 19.000 0.223 0.000 0.819 401 A HN 0.138 nan 8.150 nan 0.000 0.448 402 P HA -0.087 nan 4.420 nan 0.000 0.222 402 P C 1.069 178.432 177.300 0.106 0.000 1.147 402 P CA 1.124 64.295 63.100 0.118 0.000 0.790 402 P CB 0.059 31.809 31.700 0.083 0.000 0.780 403 Q N -2.594 117.268 119.800 0.104 0.000 2.402 403 Q HA 0.011 4.388 4.340 0.061 0.000 0.206 403 Q C 0.843 176.902 176.000 0.098 0.000 0.919 403 Q CA 0.239 56.089 55.803 0.079 0.000 0.923 403 Q CB -0.782 27.984 28.738 0.046 0.000 1.048 403 Q HN 0.382 nan 8.270 nan 0.000 0.515 404 H N -0.171 118.928 119.070 0.049 0.000 2.972 404 H HA 0.039 4.632 4.556 0.062 0.000 0.343 404 H C 0.965 176.322 175.328 0.048 0.000 1.054 404 H CA 0.722 56.798 56.048 0.048 0.000 1.412 404 H CB 1.072 30.866 29.762 0.054 0.000 1.385 404 H HN 0.236 nan 8.280 nan 0.000 0.600 405 A N 4.912 127.732 122.820 -0.001 0.000 1.948 405 A HA -0.198 4.158 4.320 0.061 0.000 0.220 405 A C 1.027 178.756 177.584 0.241 0.000 1.177 405 A CA 1.232 53.324 52.037 0.092 0.000 0.636 405 A CB -0.088 18.908 19.000 -0.007 0.000 0.815 405 A HN 0.709 nan 8.150 nan 0.000 0.449 406 Q N -0.578 119.528 119.800 0.510 0.000 2.256 406 Q HA 0.465 4.842 4.340 0.061 0.000 0.254 406 Q C 0.217 176.309 176.000 0.153 0.000 0.916 406 Q CA 0.029 55.987 55.803 0.259 0.000 0.932 406 Q CB 1.369 30.209 28.738 0.170 0.000 1.207 406 Q HN 0.387 nan 8.270 nan 0.000 0.426 407 Q N 0.468 120.339 119.800 0.118 0.000 2.113 407 Q HA 0.193 4.569 4.340 0.061 0.000 0.225 407 Q C 0.711 176.774 176.000 0.105 0.000 0.786 407 Q CA 0.062 55.930 55.803 0.109 0.000 0.989 407 Q CB 0.902 29.707 28.738 0.113 0.000 1.174 407 Q HN 0.558 nan 8.270 nan 0.000 0.470 408 S N 1.152 116.908 115.700 0.094 0.000 2.383 408 S HA -0.079 4.427 4.470 0.061 0.000 0.229 408 S C 1.919 176.591 174.600 0.119 0.000 1.030 408 S CA 1.014 59.271 58.200 0.094 0.000 1.002 408 S CB -0.048 63.201 63.200 0.082 0.000 0.829 408 S HN 0.337 nan 8.310 nan 0.000 0.467 409 I N 0.890 121.537 120.570 0.128 0.000 2.252 409 I HA -0.157 4.049 4.170 0.061 0.000 0.245 409 I C 2.666 179.003 176.117 0.368 0.000 1.102 409 I CA 1.055 62.488 61.300 0.222 0.000 1.385 409 I CB -0.279 37.785 38.000 0.107 0.000 1.064 409 I HN 0.162 nan 8.210 nan 0.000 0.414 410 R N 0.611 121.303 120.500 0.320 0.000 2.091 410 R HA -0.172 4.205 4.340 0.061 0.000 0.238 410 R C 2.257 178.658 176.300 0.168 0.000 1.136 410 R CA 1.333 57.608 56.100 0.291 0.000 0.959 410 R CB -0.255 30.184 30.300 0.232 0.000 0.856 410 R HN 0.398 nan 8.270 nan 0.000 0.437 411 E N 0.787 121.072 120.200 0.143 0.000 2.031 411 E HA -0.231 4.155 4.350 0.061 0.000 0.193 411 E C 1.851 178.509 176.600 0.097 0.000 0.994 411 E CA 1.051 57.510 56.400 0.098 0.000 0.800 411 E CB -0.246 29.503 29.700 0.082 0.000 0.752 411 E HN 0.293 nan 8.360 nan 0.000 0.447 412 K N 0.315 120.785 120.400 0.116 0.000 2.059 412 K HA -0.203 4.153 4.320 0.061 0.000 0.212 412 K C 1.629 178.240 176.600 0.018 0.000 1.050 412 K CA 1.545 57.869 56.287 0.062 0.000 0.927 412 K CB -0.258 32.266 32.500 0.041 0.000 0.714 412 K HN 0.095 nan 8.250 nan 0.000 0.447 413 Y N 0.659 120.951 120.300 -0.014 0.000 2.462 413 Y HA 0.103 4.691 4.550 0.064 0.000 0.293 413 Y C 1.272 177.140 175.900 -0.054 0.000 1.195 413 Y CA 0.344 58.403 58.100 -0.068 0.000 1.276 413 Y CB 0.379 38.671 38.460 -0.281 0.000 1.082 413 Y HN 0.043 nan 8.280 nan 0.000 0.514 414 K N -0.076 120.370 120.400 0.077 0.000 2.418 414 K HA -0.051 4.305 4.320 0.061 0.000 0.195 414 K C 0.671 177.296 176.600 0.041 0.000 1.035 414 K CA 0.033 56.344 56.287 0.041 0.000 1.003 414 K CB 0.103 32.622 32.500 0.031 0.000 0.793 414 K HN 0.177 nan 8.250 nan 0.000 0.494 415 N N 0.990 119.727 118.700 0.061 0.000 2.518 415 N HA -0.055 4.721 4.740 0.061 0.000 0.266 415 N C 0.907 176.381 175.510 -0.061 0.000 1.196 415 N CA 0.122 53.172 53.050 -0.000 0.000 0.947 415 N CB 1.243 39.727 38.487 -0.006 0.000 1.098 415 N HN 0.055 nan 8.380 nan 0.000 0.450 416 S N 3.419 119.053 115.700 -0.110 0.000 2.402 416 S HA -0.224 4.283 4.470 0.061 0.000 0.233 416 S C 1.706 176.102 174.600 -0.340 0.000 1.030 416 S CA 1.155 59.255 58.200 -0.166 0.000 1.003 416 S CB -0.182 62.937 63.200 -0.134 0.000 0.813 416 S HN 0.763 nan 8.310 nan 0.000 0.477 417 K N 0.458 120.613 120.400 -0.409 0.000 2.173 417 K HA -0.175 4.181 4.320 0.061 0.000 0.207 417 K C 0.465 176.577 176.600 -0.813 0.000 1.046 417 K CA 1.581 57.475 56.287 -0.655 0.000 0.929 417 K CB -0.233 31.765 32.500 -0.837 0.000 0.720 417 K HN 0.615 nan 8.250 nan 0.000 0.453 418 Y N -0.472 119.678 120.300 -0.250 0.000 2.681 418 Y HA 0.196 4.780 4.550 0.057 0.000 0.267 418 Y C -0.549 175.393 175.900 0.070 0.000 1.166 418 Y CA -0.330 57.723 58.100 -0.078 0.000 1.209 418 Y CB -0.117 38.261 38.460 -0.137 0.000 1.161 418 Y HN 0.201 nan 8.280 nan 0.000 0.534 419 H N -1.493 117.615 119.070 0.064 0.000 2.861 419 H HA -0.165 4.429 4.556 0.062 0.000 0.289 419 H C 1.700 177.058 175.328 0.049 0.000 1.176 419 H CA 0.679 56.753 56.048 0.043 0.000 1.146 419 H CB -1.490 28.302 29.762 0.049 0.000 1.330 419 H HN 0.559 nan 8.280 nan 0.000 0.379 420 G N -0.165 108.707 108.800 0.120 0.000 2.321 420 G HA2 -0.331 3.665 3.960 0.061 0.000 0.287 420 G HA3 -0.331 3.665 3.960 0.061 0.000 0.287 420 G C 1.237 176.166 174.900 0.049 0.000 1.018 420 G CA 1.159 46.302 45.100 0.071 0.000 0.855 420 G HN 1.143 nan 8.290 nan 0.000 0.507 421 V N -1.769 118.189 119.914 0.074 0.000 2.759 421 V HA -0.064 4.093 4.120 0.061 0.000 0.256 421 V C 2.644 178.617 176.094 -0.202 0.000 1.080 421 V CA 2.421 64.716 62.300 -0.008 0.000 1.101 421 V CB -0.536 31.316 31.823 0.049 0.000 0.698 421 V HN 1.178 nan 8.190 nan 0.000 0.477 422 S N 0.202 115.668 115.700 -0.391 0.000 2.555 422 S HA 0.114 4.621 4.470 0.061 0.000 0.230 422 S C 1.629 176.136 174.600 -0.155 0.000 0.978 422 S CA 1.172 59.017 58.200 -0.590 0.000 0.934 422 S CB -0.654 62.150 63.200 -0.661 0.000 0.766 422 S HN 0.637 nan 8.310 nan 0.000 0.533 423 L N 0.347 121.529 121.223 -0.069 0.000 2.477 423 L HA 0.341 4.717 4.340 0.061 0.000 0.220 423 L C 0.664 177.545 176.870 0.018 0.000 1.106 423 L CA -0.073 54.763 54.840 -0.007 0.000 0.851 423 L CB -0.320 41.740 42.059 0.002 0.000 0.994 423 L HN 0.254 nan 8.230 nan 0.000 0.462 424 L N 0.909 122.152 121.223 0.033 0.000 2.483 424 L HA 0.010 4.387 4.340 0.061 0.000 0.276 424 L C 0.206 177.120 176.870 0.073 0.000 1.213 424 L CA -0.041 54.837 54.840 0.062 0.000 0.843 424 L CB -0.004 42.113 42.059 0.097 0.000 1.107 424 L HN 0.178 nan 8.230 nan 0.000 0.487 425 N N 2.430 121.145 118.700 0.024 0.000 2.472 425 N HA 0.307 5.084 4.740 0.061 0.000 0.277 425 N C -2.285 173.160 175.510 -0.108 0.000 1.081 425 N CA -1.220 51.806 53.050 -0.040 0.000 0.973 425 N CB 0.837 39.300 38.487 -0.039 0.000 1.105 425 N HN 0.310 nan 8.380 nan 0.000 0.470 426 P HA 0.239 nan 4.420 nan 0.000 0.270 426 P C -2.466 174.738 177.300 -0.161 0.000 1.223 426 P CA -0.863 61.889 63.100 -0.580 0.000 0.785 426 P CB -0.344 30.743 31.700 -1.022 0.000 0.923 427 P HA 0.171 nan 4.420 nan 0.000 0.275 427 P C 0.370 177.782 177.300 0.187 0.000 1.227 427 P CA -0.080 63.071 63.100 0.084 0.000 0.781 427 P CB 0.667 32.451 31.700 0.141 0.000 0.906 428 E N 0.169 120.440 120.200 0.118 0.000 2.106 428 E HA -0.057 4.330 4.350 0.061 0.000 0.192 428 E C 0.509 177.250 176.600 0.234 0.000 0.984 428 E CA 1.142 57.619 56.400 0.128 0.000 0.806 428 E CB -0.082 29.657 29.700 0.065 0.000 0.750 428 E HN 0.628 nan 8.360 nan 0.000 0.458 429 T N -3.124 111.539 114.554 0.183 0.000 2.900 429 T HA 0.441 4.827 4.350 0.061 0.000 0.303 429 T C 0.409 175.130 174.700 0.035 0.000 1.142 429 T CA -0.823 61.347 62.100 0.116 0.000 1.007 429 T CB 1.402 70.322 68.868 0.088 0.000 1.156 429 T HN -0.051 nan 8.240 nan 0.000 0.490 430 L N 0.585 121.735 121.223 -0.122 0.000 2.463 430 L HA 0.312 4.688 4.340 0.061 0.000 0.219 430 L C 0.569 177.318 176.870 -0.203 0.000 1.088 430 L CA -0.133 54.580 54.840 -0.211 0.000 0.849 430 L CB -0.614 41.256 42.059 -0.315 0.000 1.012 430 L HN 0.890 nan 8.230 nan 0.000 0.468 431 N N -0.036 118.612 118.700 -0.087 0.000 2.727 431 N HA -0.157 4.620 4.740 0.061 0.000 0.249 431 N C -0.083 175.366 175.510 -0.101 0.000 1.048 431 N CA 0.436 53.447 53.050 -0.064 0.000 0.714 431 N CB -1.463 37.013 38.487 -0.018 0.000 0.959 431 N HN 0.300 nan 8.380 nan 0.000 0.544 432 V N 0.000 119.849 119.914 -0.108 0.000 2.409 432 V HA 0.000 4.156 4.120 0.061 0.000 0.244 432 V CA 0.000 62.232 62.300 -0.113 0.000 1.235 432 V CB 0.000 31.742 31.823 -0.134 0.000 1.184 432 V HN 0.000 nan 8.190 nan 0.000 0.556