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 3l4g_1_O DATA FIRST_RESID 188 DATA SEQUENCE QETELSPEMI SSGSWRDRPF KPYNFLAHGV LPDSGHLHPL LKVRSQFRQI DATA SEQUENCE FLEMGFTEMP TDNFIESSFW NFDALFQPQQ HPARDQHDTF FLRDPAEALQ DATA SEQUENCE LPMDYVQRVK RTHSQGGYGS QGYKYNWKLD EARKNLLRTH TTSASARALY DATA SEQUENCE RLAQKKPFTP VKYFSIDRVF RNETLDATHL AEFHQIEGVV ADHGLTLGHL DATA SEQUENCE MGVLREFFTK LGITQLRFKP AYNPYTEPSM EVFSYHQGLK KWVEVGNSGV DATA SEQUENCE FRPEMLLPMG LPENVSVIAW GLSLERPTMI KYGINNIREL VGHKVNLQMV DATA SEQUENCE YDSPLCRLD 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 188 Q HA 0.000 nan 4.340 nan 0.000 0.214 188 Q C 0.000 175.931 176.000 -0.116 0.000 1.003 188 Q CA 0.000 55.791 55.803 -0.020 0.000 1.022 188 Q CB 0.000 28.717 28.738 -0.035 0.000 1.108 189 E N 0.590 120.768 120.200 -0.037 0.000 2.570 189 E HA -0.107 4.243 4.350 0.000 0.000 0.274 189 E C 1.021 177.540 176.600 -0.136 0.000 1.073 189 E CA 1.514 57.886 56.400 -0.047 0.000 1.005 189 E CB 0.555 30.266 29.700 0.018 0.000 1.008 189 E HN 0.222 nan 8.360 nan 0.000 0.460 190 T N 1.296 115.793 114.554 -0.094 0.000 2.684 190 T HA -0.244 4.106 4.350 0.000 0.000 0.267 190 T C 0.120 174.750 174.700 -0.117 0.000 1.032 190 T CA 2.193 64.229 62.100 -0.106 0.000 1.155 190 T CB -0.347 68.507 68.868 -0.023 0.000 0.857 190 T HN 0.536 nan 8.240 nan 0.000 0.457 191 E N -1.057 119.161 120.200 0.031 0.000 2.430 191 E HA 0.634 4.984 4.350 0.000 0.000 0.279 191 E C -1.150 175.675 176.600 0.375 0.000 1.003 191 E CA -1.040 55.524 56.400 0.273 0.000 0.801 191 E CB 0.086 29.923 29.700 0.227 0.000 1.313 191 E HN -0.096 nan 8.360 nan 0.000 0.459 192 L N 1.027 122.552 121.223 0.504 0.000 2.453 192 L HA 0.400 4.740 4.340 0.000 0.000 0.283 192 L C 0.483 177.458 176.870 0.175 0.000 1.284 192 L CA 1.263 56.289 54.840 0.310 0.000 0.822 192 L CB -0.197 42.009 42.059 0.245 0.000 1.081 192 L HN 0.915 nan 8.230 nan 0.000 0.562 193 S N -2.157 113.598 115.700 0.092 0.000 2.611 193 S HA 0.378 4.848 4.470 0.000 0.000 0.270 193 S C -2.410 172.154 174.600 -0.060 0.000 1.131 193 S CA -0.637 57.579 58.200 0.027 0.000 0.826 193 S CB 1.311 64.532 63.200 0.035 0.000 1.095 193 S HN 0.378 nan 8.310 nan 0.000 0.461 194 P HA -0.194 nan 4.420 nan 0.000 0.218 194 P C 1.096 178.312 177.300 -0.141 0.000 1.146 194 P CA 1.751 64.784 63.100 -0.111 0.000 0.813 194 P CB -0.062 31.599 31.700 -0.066 0.000 0.778 195 E N -0.106 120.035 120.200 -0.099 0.000 2.112 195 E HA -0.106 4.244 4.350 0.000 0.000 0.190 195 E C 2.130 178.650 176.600 -0.133 0.000 0.979 195 E CA 0.652 56.995 56.400 -0.094 0.000 0.814 195 E CB -1.013 28.659 29.700 -0.046 0.000 0.762 195 E HN 0.298 nan 8.360 nan 0.000 0.460 196 M N 0.833 120.355 119.600 -0.129 0.000 2.506 196 M HA 0.037 4.517 4.480 0.000 0.000 0.260 196 M C 0.908 176.922 176.300 -0.476 0.000 1.104 196 M CA 0.528 55.741 55.300 -0.145 0.000 1.112 196 M CB 0.263 32.878 32.600 0.026 0.000 1.401 196 M HN -0.082 nan 8.290 nan 0.000 0.473 197 I N 1.182 121.386 120.570 -0.609 0.000 3.550 197 I HA -0.048 4.122 4.170 0.000 0.000 0.295 197 I C 1.458 176.954 176.117 -1.034 0.000 1.291 197 I CA 0.463 61.016 61.300 -1.245 0.000 1.298 197 I CB -1.943 35.609 38.000 -0.747 0.000 1.026 197 I HN 0.346 nan 8.210 nan 0.000 0.491 198 S N -0.332 114.996 115.700 -0.620 0.000 3.110 198 S HA -0.001 4.469 4.470 0.000 0.000 0.253 198 S C 1.031 175.454 174.600 -0.295 0.000 1.074 198 S CA 0.023 58.015 58.200 -0.346 0.000 1.201 198 S CB -0.895 62.190 63.200 -0.192 0.000 0.889 198 S HN 0.352 nan 8.310 nan 0.000 0.490 199 S N -0.260 115.154 115.700 -0.476 0.000 3.312 199 S HA -0.185 4.285 4.470 0.000 0.000 0.388 199 S C 1.156 175.944 174.600 0.312 0.000 1.020 199 S CA 0.895 59.221 58.200 0.209 0.000 1.127 199 S CB -1.464 61.884 63.200 0.246 0.000 0.892 199 S HN 1.042 nan 8.310 nan 0.000 0.475 200 G N -0.598 108.299 108.800 0.160 0.000 2.917 200 G HA2 0.172 4.132 3.960 0.000 0.000 0.202 200 G HA3 0.172 4.132 3.960 0.000 0.000 0.202 200 G C 0.950 175.979 174.900 0.215 0.000 1.302 200 G CA 0.579 45.789 45.100 0.183 0.000 0.685 200 G HN 0.456 nan 8.290 nan 0.000 0.914 201 S N 1.205 116.965 115.700 0.100 0.000 2.380 201 S HA -0.151 4.319 4.470 0.000 0.000 0.229 201 S C 1.642 176.385 174.600 0.239 0.000 1.043 201 S CA 1.857 60.127 58.200 0.116 0.000 1.038 201 S CB -0.446 62.779 63.200 0.040 0.000 0.872 201 S HN 0.760 nan 8.310 nan 0.000 0.456 202 W N 2.294 123.590 121.300 -0.007 0.000 3.430 202 W HA 0.535 5.195 4.660 0.000 0.000 0.383 202 W C 0.924 177.398 176.519 -0.075 0.000 1.129 202 W CA -1.162 56.149 57.345 -0.057 0.000 1.805 202 W CB -1.374 28.035 29.460 -0.086 0.000 0.966 202 W HN 0.174 nan 8.180 nan 0.000 0.797 203 R N -0.714 119.914 120.500 0.212 0.000 2.507 203 R HA 0.067 4.407 4.340 0.000 0.000 0.230 203 R C 0.903 177.223 176.300 0.034 0.000 0.897 203 R CA 0.835 56.962 56.100 0.046 0.000 1.006 203 R CB 0.332 30.689 30.300 0.095 0.000 1.341 203 R HN -0.102 nan 8.270 nan 0.000 0.604 204 D N -0.804 119.642 120.400 0.078 0.000 2.272 204 D HA 0.134 4.774 4.640 0.000 0.000 0.308 204 D C -0.287 176.068 176.300 0.091 0.000 1.104 204 D CA -0.041 53.998 54.000 0.065 0.000 0.939 204 D CB 0.477 41.311 40.800 0.056 0.000 1.733 204 D HN -0.158 nan 8.370 nan 0.000 0.517 205 R N 2.016 122.587 120.500 0.119 0.000 2.705 205 R HA 0.034 4.374 4.340 0.000 0.000 0.264 205 R C -2.206 174.200 176.300 0.177 0.000 0.988 205 R CA -0.243 55.940 56.100 0.137 0.000 1.103 205 R CB -0.056 30.343 30.300 0.164 0.000 0.950 205 R HN 0.066 nan 8.270 nan 0.000 0.427 206 P HA 0.051 nan 4.420 nan 0.000 0.271 206 P C -1.075 176.338 177.300 0.189 0.000 1.220 206 P CA 0.344 63.524 63.100 0.134 0.000 0.768 206 P CB 0.367 32.102 31.700 0.058 0.000 0.848 207 F N 3.998 123.960 119.950 0.020 0.000 2.496 207 F HA 0.201 4.728 4.527 0.000 0.000 0.341 207 F C 1.054 176.860 175.800 0.011 0.000 1.134 207 F CA -0.721 57.293 58.000 0.024 0.000 0.968 207 F CB 1.361 40.377 39.000 0.027 0.000 1.205 207 F HN 0.190 nan 8.300 nan 0.000 0.436 208 K N 5.392 125.752 120.400 -0.068 0.000 2.284 208 K HA 0.431 4.751 4.320 0.000 0.000 0.243 208 K C -2.584 174.025 176.600 0.016 0.000 1.075 208 K CA -0.689 55.576 56.287 -0.036 0.000 0.868 208 K CB -0.809 31.638 32.500 -0.089 0.000 1.157 208 K HN 0.337 nan 8.250 nan 0.000 0.512 209 P HA 0.246 nan 4.420 nan 0.000 0.287 209 P C -1.497 175.832 177.300 0.048 0.000 1.279 209 P CA -0.570 62.529 63.100 -0.001 0.000 0.867 209 P CB 0.701 32.373 31.700 -0.047 0.000 1.127 210 Y N 1.172 121.449 120.300 -0.037 0.000 2.323 210 Y HA 0.257 4.807 4.550 0.000 0.000 0.331 210 Y C 0.764 176.791 175.900 0.211 0.000 1.092 210 Y CA -0.535 57.633 58.100 0.113 0.000 1.150 210 Y CB 0.870 39.490 38.460 0.267 0.000 1.200 210 Y HN 0.414 nan 8.280 nan 0.000 0.472 211 N N 5.360 123.866 118.700 -0.324 0.000 2.411 211 N HA 0.001 4.741 4.740 0.000 0.000 0.265 211 N C -1.463 174.273 175.510 0.377 0.000 1.266 211 N CA 0.443 53.446 53.050 -0.078 0.000 0.889 211 N CB 0.152 38.485 38.487 -0.257 0.000 1.069 211 N HN 0.584 nan 8.380 nan 0.000 0.476 212 F N 5.519 125.477 119.950 0.013 0.000 2.453 212 F HA 0.346 4.873 4.527 0.000 0.000 0.358 212 F C 0.670 176.473 175.800 0.004 0.000 1.129 212 F CA -0.421 57.619 58.000 0.067 0.000 1.200 212 F CB 0.582 39.638 39.000 0.092 0.000 1.431 212 F HN 0.510 nan 8.300 nan 0.000 0.503 213 L N 0.912 122.166 121.223 0.052 0.000 5.593 213 L HA 0.130 4.470 4.340 0.000 0.000 0.581 213 L C 0.197 176.974 176.870 -0.155 0.000 0.607 213 L CA 0.088 54.908 54.840 -0.034 0.000 2.482 213 L CB -0.273 41.785 42.059 -0.002 0.000 2.063 213 L HN 0.456 nan 8.230 nan 0.000 0.558 214 A N -1.066 121.656 122.820 -0.164 0.000 2.352 214 A HA 0.784 5.104 4.320 0.000 0.000 0.299 214 A C -0.959 176.444 177.584 -0.302 0.000 1.160 214 A CA -0.294 51.584 52.037 -0.267 0.000 0.933 214 A CB 0.535 19.453 19.000 -0.136 0.000 1.387 214 A HN 0.226 nan 8.150 nan 0.000 0.487 215 H N -0.267 118.804 119.070 0.003 0.000 2.476 215 H HA 0.471 5.027 4.556 0.000 0.000 0.328 215 H C 0.777 176.125 175.328 0.033 0.000 1.073 215 H CA 0.005 56.061 56.048 0.014 0.000 1.229 215 H CB 1.041 30.809 29.762 0.010 0.000 1.432 215 H HN 0.890 nan 8.280 nan 0.000 0.477 216 G N 1.341 110.252 108.800 0.186 0.000 2.653 216 G HA2 0.203 4.163 3.960 0.000 0.000 0.265 216 G HA3 0.203 4.163 3.960 0.000 0.000 0.265 216 G C -0.047 174.930 174.900 0.128 0.000 1.237 216 G CA -0.586 44.616 45.100 0.171 0.000 0.946 216 G HN 0.459 nan 8.290 nan 0.000 0.522 217 V N 0.238 120.223 119.914 0.118 0.000 2.681 217 V HA -0.065 4.055 4.120 0.000 0.000 0.306 217 V C 0.644 176.783 176.094 0.075 0.000 1.077 217 V CA -0.125 62.228 62.300 0.088 0.000 1.224 217 V CB 0.539 32.412 31.823 0.083 0.000 0.879 217 V HN 0.514 nan 8.190 nan 0.000 0.494 218 L N 9.095 130.359 121.223 0.069 0.000 2.315 218 L HA 0.424 4.764 4.340 0.000 0.000 0.283 218 L C -1.881 175.026 176.870 0.063 0.000 1.089 218 L CA -1.543 53.337 54.840 0.066 0.000 0.833 218 L CB 0.623 42.727 42.059 0.077 0.000 1.170 218 L HN 0.481 nan 8.230 nan 0.000 0.442 219 P HA -0.051 nan 4.420 nan 0.000 0.238 219 P C -0.663 176.650 177.300 0.021 0.000 1.434 219 P CA 0.078 63.196 63.100 0.030 0.000 1.292 219 P CB -0.348 31.362 31.700 0.017 0.000 1.804 220 D N 2.079 122.498 120.400 0.033 0.000 2.518 220 D HA -0.051 4.589 4.640 0.000 0.000 0.270 220 D C 0.327 176.601 176.300 -0.044 0.000 1.338 220 D CA 0.760 54.776 54.000 0.026 0.000 0.983 220 D CB 0.456 41.279 40.800 0.039 0.000 1.126 220 D HN 0.329 nan 8.370 nan 0.000 0.543 221 S N 2.007 117.629 115.700 -0.130 0.000 2.971 221 S HA 0.811 5.281 4.470 0.000 0.000 0.320 221 S C 0.358 174.675 174.600 -0.473 0.000 1.111 221 S CA -0.558 57.489 58.200 -0.255 0.000 0.870 221 S CB 1.292 64.337 63.200 -0.258 0.000 1.331 221 S HN 0.325 nan 8.310 nan 0.000 0.635 222 G N -0.703 107.790 108.800 -0.512 0.000 2.557 222 G HA2 0.668 4.628 3.960 0.000 0.000 0.302 222 G HA3 0.668 4.628 3.960 0.000 0.000 0.302 222 G C -1.198 173.152 174.900 -0.917 0.000 1.311 222 G CA -0.502 44.288 45.100 -0.516 0.000 1.030 222 G HN 0.721 nan 8.290 nan 0.000 0.509 223 H N -1.399 117.585 119.070 -0.145 0.000 3.094 223 H HA 0.291 4.847 4.556 0.000 0.000 0.346 223 H C -1.212 174.088 175.328 -0.047 0.000 1.238 223 H CA -0.473 55.502 56.048 -0.123 0.000 1.209 223 H CB 1.532 31.162 29.762 -0.219 0.000 1.911 223 H HN 0.275 nan 8.280 nan 0.000 0.540 224 L N 2.073 123.372 121.223 0.127 0.000 2.322 224 L HA 0.220 4.560 4.340 0.000 0.000 0.281 224 L C 0.578 177.532 176.870 0.141 0.000 1.014 224 L CA -0.793 54.118 54.840 0.118 0.000 0.815 224 L CB 1.336 43.455 42.059 0.101 0.000 1.247 224 L HN 0.506 nan 8.230 nan 0.000 0.421 225 H N 4.997 124.105 119.070 0.065 0.000 3.070 225 H HA 0.016 4.572 4.556 0.000 0.000 0.313 225 H C -1.887 173.488 175.328 0.077 0.000 0.997 225 H CA -1.272 54.810 56.048 0.055 0.000 1.438 225 H CB 1.422 31.210 29.762 0.044 0.000 1.455 225 H HN 0.367 nan 8.280 nan 0.000 0.575 226 P HA -0.247 nan 4.420 nan 0.000 0.218 226 P C 2.019 179.613 177.300 0.490 0.000 1.154 226 P CA 0.859 64.132 63.100 0.288 0.000 0.872 226 P CB 0.280 31.927 31.700 -0.089 0.000 0.790 227 L N -1.001 120.541 121.223 0.532 0.000 2.093 227 L HA -0.118 4.222 4.340 0.000 0.000 0.208 227 L C 1.996 178.932 176.870 0.110 0.000 1.085 227 L CA 1.924 56.906 54.840 0.237 0.000 0.755 227 L CB -1.013 41.064 42.059 0.031 0.000 0.904 227 L HN 0.031 nan 8.230 nan 0.000 0.435 228 L N -0.897 120.389 121.223 0.104 0.000 2.240 228 L HA -0.134 4.206 4.340 0.000 0.000 0.211 228 L C 2.514 179.456 176.870 0.121 0.000 1.106 228 L CA 0.468 55.342 54.840 0.056 0.000 0.793 228 L CB -0.491 41.587 42.059 0.032 0.000 0.927 228 L HN 0.201 nan 8.230 nan 0.000 0.446 229 K N 0.124 120.631 120.400 0.177 0.000 2.147 229 K HA -0.102 4.218 4.320 0.000 0.000 0.205 229 K C 2.069 178.748 176.600 0.132 0.000 1.049 229 K CA 0.993 57.376 56.287 0.160 0.000 0.936 229 K CB -0.027 32.603 32.500 0.218 0.000 0.722 229 K HN 0.161 nan 8.250 nan 0.000 0.446 230 V N 1.077 121.083 119.914 0.153 0.000 2.407 230 V HA -0.157 3.963 4.120 0.000 0.000 0.245 230 V C 2.450 178.698 176.094 0.258 0.000 1.041 230 V CA 1.247 63.643 62.300 0.161 0.000 1.040 230 V CB -0.391 31.527 31.823 0.157 0.000 0.671 230 V HN 0.303 nan 8.190 nan 0.000 0.455 231 R N 0.216 120.823 120.500 0.179 0.000 2.103 231 R HA -0.193 4.147 4.340 0.000 0.000 0.242 231 R C 2.427 178.864 176.300 0.228 0.000 1.142 231 R CA 2.132 58.343 56.100 0.186 0.000 0.960 231 R CB -0.337 30.014 30.300 0.085 0.000 0.858 231 R HN 0.518 nan 8.270 nan 0.000 0.439 232 S N 0.723 116.518 115.700 0.160 0.000 2.359 232 S HA -0.272 4.198 4.470 0.000 0.000 0.222 232 S C 1.827 176.492 174.600 0.108 0.000 1.038 232 S CA 1.644 59.922 58.200 0.129 0.000 1.051 232 S CB -0.425 62.831 63.200 0.093 0.000 0.944 232 S HN 0.481 nan 8.310 nan 0.000 0.433 233 Q N -0.332 119.511 119.800 0.071 0.000 2.112 233 Q HA -0.185 4.155 4.340 0.000 0.000 0.206 233 Q C 1.824 177.751 176.000 -0.121 0.000 0.987 233 Q CA 1.573 57.349 55.803 -0.046 0.000 0.858 233 Q CB -0.217 28.454 28.738 -0.112 0.000 0.905 233 Q HN 0.512 nan 8.270 nan 0.000 0.420 234 F N 0.210 120.134 119.950 -0.044 0.000 2.075 234 F HA -0.128 4.399 4.527 0.000 0.000 0.297 234 F C 2.648 178.444 175.800 -0.006 0.000 1.113 234 F CA 1.524 59.491 58.000 -0.055 0.000 1.218 234 F CB -0.283 38.776 39.000 0.099 0.000 0.984 234 F HN 0.022 nan 8.300 nan 0.000 0.472 235 R N -0.094 120.577 120.500 0.286 0.000 2.119 235 R HA -0.289 4.051 4.340 0.000 0.000 0.246 235 R C 2.242 178.556 176.300 0.022 0.000 1.146 235 R CA 1.960 58.191 56.100 0.219 0.000 0.962 235 R CB -0.350 30.128 30.300 0.298 0.000 0.863 235 R HN 0.237 nan 8.270 nan 0.000 0.442 236 Q N 0.512 120.313 119.800 0.001 0.000 2.016 236 Q HA -0.107 4.233 4.340 0.000 0.000 0.200 236 Q C 1.912 177.833 176.000 -0.131 0.000 0.978 236 Q CA 1.562 57.339 55.803 -0.045 0.000 0.833 236 Q CB -0.146 28.559 28.738 -0.054 0.000 0.895 236 Q HN 0.265 nan 8.270 nan 0.000 0.427 237 I N 0.147 120.560 120.570 -0.262 0.000 2.145 237 I HA -0.300 3.870 4.170 0.000 0.000 0.244 237 I C 2.133 178.050 176.117 -0.333 0.000 1.075 237 I CA 1.600 62.659 61.300 -0.401 0.000 1.332 237 I CB -1.266 36.274 38.000 -0.766 0.000 1.033 237 I HN 0.223 nan 8.210 nan 0.000 0.410 238 F N 0.880 120.618 119.950 -0.354 0.000 2.134 238 F HA -0.209 4.318 4.527 0.000 0.000 0.299 238 F C 2.549 178.243 175.800 -0.176 0.000 1.097 238 F CA 1.079 58.792 58.000 -0.478 0.000 1.264 238 F CB -0.323 37.809 39.000 -1.445 0.000 1.001 238 F HN -0.032 nan 8.300 nan 0.000 0.479 239 L N -0.289 120.943 121.223 0.016 0.000 2.056 239 L HA -0.203 4.137 4.340 0.000 0.000 0.207 239 L C 2.183 179.129 176.870 0.127 0.000 1.078 239 L CA 1.449 56.375 54.840 0.143 0.000 0.749 239 L CB -0.808 41.325 42.059 0.123 0.000 0.901 239 L HN 0.191 nan 8.230 nan 0.000 0.433 240 E N -0.074 120.157 120.200 0.051 0.000 2.265 240 E HA -0.185 4.166 4.350 0.000 0.000 0.196 240 E C 1.641 178.291 176.600 0.083 0.000 0.996 240 E CA 0.916 57.338 56.400 0.036 0.000 0.832 240 E CB -0.094 29.589 29.700 -0.028 0.000 0.756 240 E HN 0.538 nan 8.360 nan 0.000 0.491 241 M N -0.108 119.594 119.600 0.170 0.000 2.551 241 M HA 0.155 4.635 4.480 0.000 0.000 0.252 241 M C 0.739 177.266 176.300 0.378 0.000 1.219 241 M CA 0.087 55.564 55.300 0.296 0.000 0.978 241 M CB 0.747 33.596 32.600 0.415 0.000 1.533 241 M HN 0.231 nan 8.290 nan 0.000 0.474 242 G N 0.678 109.626 108.800 0.245 0.000 2.166 242 G HA2 -0.282 3.678 3.960 0.000 0.000 0.260 242 G HA3 -0.282 3.678 3.960 0.000 0.000 0.260 242 G C -0.154 174.836 174.900 0.151 0.000 0.986 242 G CA -0.061 45.121 45.100 0.137 0.000 0.683 242 G HN 0.421 nan 8.290 nan 0.000 0.527 243 F N 1.188 121.280 119.950 0.236 0.000 2.396 243 F HA 0.548 5.075 4.527 0.000 0.000 0.343 243 F C 1.182 177.242 175.800 0.433 0.000 1.104 243 F CA -0.142 58.064 58.000 0.344 0.000 1.161 243 F CB 1.427 40.725 39.000 0.495 0.000 1.146 243 F HN -0.072 nan 8.300 nan 0.000 0.522 244 T N 2.296 117.167 114.554 0.529 0.000 2.882 244 T HA 0.130 4.480 4.350 0.000 0.000 0.287 244 T C -0.307 174.533 174.700 0.234 0.000 0.992 244 T CA -0.648 61.684 62.100 0.386 0.000 1.076 244 T CB 0.789 69.830 68.868 0.288 0.000 0.961 244 T HN 0.529 nan 8.240 nan 0.000 0.490 245 E N 4.019 124.181 120.200 -0.063 0.000 2.105 245 E HA 0.237 4.587 4.350 0.000 0.000 0.285 245 E C 0.093 176.417 176.600 -0.461 0.000 1.055 245 E CA -0.540 55.430 56.400 -0.716 0.000 0.843 245 E CB 0.342 29.715 29.700 -0.545 0.000 1.067 245 E HN 0.542 nan 8.360 nan 0.000 0.398 246 M N 4.408 123.690 119.600 -0.530 0.000 2.249 246 M HA 0.505 4.985 4.480 0.000 0.000 0.351 246 M C -2.217 173.869 176.300 -0.357 0.000 1.180 246 M CA -1.992 53.045 55.300 -0.438 0.000 1.127 246 M CB 0.786 33.085 32.600 -0.501 0.000 1.546 246 M HN 0.189 nan 8.290 nan 0.000 0.461 247 P HA 0.172 nan 4.420 nan 0.000 0.272 247 P C -0.554 176.625 177.300 -0.202 0.000 1.223 247 P CA -0.088 62.881 63.100 -0.219 0.000 0.784 247 P CB 0.753 32.337 31.700 -0.193 0.000 0.923 248 T N -0.916 113.540 114.554 -0.162 0.000 3.399 248 T HA 0.090 4.440 4.350 0.000 0.000 0.305 248 T C -0.399 174.226 174.700 -0.126 0.000 0.983 248 T CA -0.136 61.887 62.100 -0.128 0.000 0.967 248 T CB -0.432 68.385 68.868 -0.085 0.000 1.186 248 T HN 0.291 nan 8.240 nan 0.000 0.504 249 D N 5.195 125.497 120.400 -0.163 0.000 2.598 249 D HA 0.129 4.769 4.640 0.000 0.000 0.231 249 D C 0.361 176.536 176.300 -0.207 0.000 1.127 249 D CA 0.244 54.118 54.000 -0.210 0.000 1.126 249 D CB -0.375 40.314 40.800 -0.184 0.000 1.124 249 D HN 0.486 nan 8.370 nan 0.000 0.485 250 N N 1.069 119.653 118.700 -0.194 0.000 3.560 250 N HA -0.075 4.665 4.740 0.000 0.000 0.183 250 N C -0.358 175.177 175.510 0.042 0.000 1.495 250 N CA -0.496 52.483 53.050 -0.118 0.000 0.793 250 N CB -0.844 37.578 38.487 -0.108 0.000 1.681 250 N HN 0.157 nan 8.380 nan 0.000 0.667 251 F N 0.576 120.492 119.950 -0.058 0.000 2.451 251 F HA 0.192 4.719 4.527 0.000 0.000 0.299 251 F C 0.804 176.532 175.800 -0.120 0.000 1.101 251 F CA 0.444 58.419 58.000 -0.042 0.000 1.436 251 F CB 0.423 39.383 39.000 -0.067 0.000 1.074 251 F HN 0.251 nan 8.300 nan 0.000 0.553 252 I N 0.755 121.367 120.570 0.070 0.000 2.328 252 I HA 0.180 4.350 4.170 0.000 0.000 0.287 252 I C -0.263 175.857 176.117 0.003 0.000 1.012 252 I CA -0.442 60.858 61.300 0.001 0.000 1.195 252 I CB 1.033 39.029 38.000 -0.008 0.000 1.350 252 I HN -0.153 nan 8.210 nan 0.000 0.464 253 E N 4.153 124.355 120.200 0.003 0.000 2.207 253 E HA 0.362 4.712 4.350 0.000 0.000 0.270 253 E C -0.572 176.080 176.600 0.087 0.000 0.927 253 E CA -0.392 56.023 56.400 0.025 0.000 0.799 253 E CB 2.353 32.045 29.700 -0.014 0.000 1.172 253 E HN 0.596 nan 8.360 nan 0.000 0.404 254 S N 0.828 116.637 115.700 0.181 0.000 2.565 254 S HA 0.061 4.531 4.470 0.000 0.000 0.276 254 S C 1.269 176.023 174.600 0.258 0.000 1.326 254 S CA -0.139 58.209 58.200 0.247 0.000 1.045 254 S CB 1.499 64.905 63.200 0.343 0.000 0.918 254 S HN 0.441 nan 8.310 nan 0.000 0.505 255 S N 1.941 117.802 115.700 0.267 0.000 2.392 255 S HA -0.181 4.289 4.470 0.000 0.000 0.232 255 S C 1.316 176.094 174.600 0.296 0.000 1.041 255 S CA 1.682 60.069 58.200 0.311 0.000 1.026 255 S CB -0.932 62.505 63.200 0.394 0.000 0.845 255 S HN 0.763 nan 8.310 nan 0.000 0.465 256 F N 0.566 120.614 119.950 0.163 0.000 2.043 256 F HA -0.139 4.388 4.527 0.000 0.000 0.297 256 F C 1.697 177.482 175.800 -0.025 0.000 1.121 256 F CA 2.004 60.045 58.000 0.068 0.000 1.199 256 F CB -0.897 38.077 39.000 -0.043 0.000 0.968 256 F HN 0.326 nan 8.300 nan 0.000 0.478 257 W N 0.628 121.910 121.300 -0.030 0.000 2.379 257 W HA -0.127 4.533 4.660 0.000 0.000 0.307 257 W C 2.657 179.074 176.519 -0.170 0.000 1.200 257 W CA 1.392 58.645 57.345 -0.154 0.000 1.297 257 W CB -0.871 28.595 29.460 0.009 0.000 1.140 257 W HN 0.069 nan 8.180 nan 0.000 0.507 258 N N -0.986 117.728 118.700 0.023 0.000 2.331 258 N HA -0.123 4.617 4.740 0.000 0.000 0.180 258 N C 0.897 176.151 175.510 -0.426 0.000 1.019 258 N CA 1.304 54.187 53.050 -0.279 0.000 0.881 258 N CB -0.014 38.122 38.487 -0.585 0.000 0.972 258 N HN 0.070 nan 8.380 nan 0.000 0.435 259 F N 0.459 120.455 119.950 0.077 0.000 2.362 259 F HA 0.258 4.785 4.527 0.000 0.000 0.264 259 F C 2.095 177.938 175.800 0.071 0.000 0.905 259 F CA -0.164 57.888 58.000 0.087 0.000 1.142 259 F CB -0.739 38.307 39.000 0.077 0.000 1.250 259 F HN -0.169 nan 8.300 nan 0.000 0.771 260 D N 0.963 121.509 120.400 0.244 0.000 2.158 260 D HA -0.188 4.452 4.640 0.000 0.000 0.197 260 D C 2.147 178.449 176.300 0.004 0.000 0.995 260 D CA 1.615 55.724 54.000 0.181 0.000 0.846 260 D CB -0.321 40.642 40.800 0.271 0.000 0.941 260 D HN 0.249 nan 8.370 nan 0.000 0.456 261 A N 0.856 123.401 122.820 -0.457 0.000 1.972 261 A HA -0.099 4.221 4.320 0.000 0.000 0.219 261 A C 2.078 179.619 177.584 -0.072 0.000 1.169 261 A CA 0.781 52.502 52.037 -0.527 0.000 0.635 261 A CB -0.493 18.043 19.000 -0.772 0.000 0.810 261 A HN 0.210 nan 8.150 nan 0.000 0.446 262 L N -2.050 119.201 121.223 0.046 0.000 2.783 262 L HA 0.281 4.621 4.340 0.000 0.000 0.236 262 L C 0.328 177.454 176.870 0.428 0.000 1.225 262 L CA -0.482 54.430 54.840 0.119 0.000 1.026 262 L CB -0.269 41.773 42.059 -0.029 0.000 1.314 262 L HN 0.273 nan 8.230 nan 0.000 0.489 263 F N 1.181 121.275 119.950 0.241 0.000 3.090 263 F HA -0.295 4.232 4.527 0.000 0.000 0.282 263 F C 0.637 176.652 175.800 0.359 0.000 0.923 263 F CA 0.483 58.656 58.000 0.289 0.000 0.977 263 F CB -1.081 38.041 39.000 0.202 0.000 0.954 263 F HN 0.317 nan 8.300 nan 0.000 0.695 264 Q N 2.539 122.562 119.800 0.372 0.000 2.441 264 Q HA 0.227 4.567 4.340 0.000 0.000 0.234 264 Q C -1.849 174.217 176.000 0.111 0.000 1.078 264 Q CA -1.552 54.350 55.803 0.166 0.000 0.907 264 Q CB 0.950 29.852 28.738 0.274 0.000 1.269 264 Q HN 0.173 nan 8.270 nan 0.000 0.502 265 P HA -0.147 nan 4.420 nan 0.000 0.269 265 P C 0.043 177.294 177.300 -0.082 0.000 1.205 265 P CA 0.482 63.416 63.100 -0.276 0.000 0.780 265 P CB 0.858 31.904 31.700 -1.089 0.000 0.858 266 Q N 0.201 120.030 119.800 0.048 0.000 2.378 266 Q HA -0.102 4.238 4.340 0.000 0.000 0.205 266 Q C 1.245 177.218 176.000 -0.044 0.000 0.954 266 Q CA 0.810 56.642 55.803 0.049 0.000 0.901 266 Q CB -0.021 28.801 28.738 0.139 0.000 0.981 266 Q HN 0.559 nan 8.270 nan 0.000 0.483 267 Q N 0.657 120.373 119.800 -0.141 0.000 2.823 267 Q HA 0.086 4.426 4.340 0.000 0.000 0.370 267 Q C -0.868 175.049 176.000 -0.139 0.000 1.110 267 Q CA -0.002 55.723 55.803 -0.130 0.000 0.990 267 Q CB 0.134 28.780 28.738 -0.153 0.000 1.383 267 Q HN 0.227 nan 8.270 nan 0.000 0.430 268 H N 2.354 121.308 119.070 -0.194 0.000 2.459 268 H HA 0.227 4.783 4.556 0.000 0.000 0.332 268 H C -1.789 173.455 175.328 -0.140 0.000 1.094 268 H CA -1.690 54.255 56.048 -0.173 0.000 1.224 268 H CB 2.305 31.945 29.762 -0.204 0.000 1.449 268 H HN 0.135 nan 8.280 nan 0.000 0.484 269 P HA -0.094 nan 4.420 nan 0.000 0.220 269 P C 0.999 178.336 177.300 0.062 0.000 1.148 269 P CA 0.969 64.049 63.100 -0.033 0.000 0.803 269 P CB 0.205 31.867 31.700 -0.063 0.000 0.782 270 A N 0.245 123.208 122.820 0.238 0.000 2.178 270 A HA -0.112 4.208 4.320 0.000 0.000 0.218 270 A C 2.327 179.881 177.584 -0.049 0.000 1.157 270 A CA 0.931 53.087 52.037 0.198 0.000 0.689 270 A CB -1.058 18.137 19.000 0.325 0.000 0.787 270 A HN 0.128 nan 8.150 nan 0.000 0.465 271 R N -0.481 119.902 120.500 -0.194 0.000 2.397 271 R HA 0.051 4.391 4.340 0.000 0.000 0.241 271 R C -0.184 176.019 176.300 -0.162 0.000 0.914 271 R CA -0.151 55.669 56.100 -0.467 0.000 1.071 271 R CB 0.088 29.915 30.300 -0.788 0.000 1.116 271 R HN 0.495 nan 8.270 nan 0.000 0.524 272 D N 0.523 120.871 120.400 -0.086 0.000 2.361 272 D HA -0.058 4.582 4.640 0.000 0.000 0.239 272 D C 0.745 176.989 176.300 -0.093 0.000 1.200 272 D CA 0.183 54.130 54.000 -0.089 0.000 0.915 272 D CB 1.209 41.932 40.800 -0.128 0.000 1.170 272 D HN 0.084 nan 8.370 nan 0.000 0.444 273 Q N 0.923 120.625 119.800 -0.162 0.000 2.133 273 Q HA -0.233 4.107 4.340 0.000 0.000 0.208 273 Q C 1.832 177.763 176.000 -0.115 0.000 0.991 273 Q CA 1.582 57.329 55.803 -0.094 0.000 0.867 273 Q CB -0.486 28.138 28.738 -0.191 0.000 0.911 273 Q HN 0.590 nan 8.270 nan 0.000 0.417 274 H N 0.588 119.660 119.070 0.004 0.000 2.265 274 H HA -0.125 4.431 4.556 0.000 0.000 0.295 274 H C 1.901 177.211 175.328 -0.029 0.000 1.084 274 H CA 1.576 57.612 56.048 -0.020 0.000 1.261 274 H CB -0.521 29.236 29.762 -0.008 0.000 1.360 274 H HN 0.390 nan 8.280 nan 0.000 0.487 275 D N 1.097 121.566 120.400 0.114 0.000 2.110 275 D HA -0.066 4.574 4.640 0.000 0.000 0.202 275 D C 0.163 176.495 176.300 0.055 0.000 0.975 275 D CA 0.777 54.828 54.000 0.085 0.000 0.839 275 D CB 0.250 41.109 40.800 0.098 0.000 0.996 275 D HN 0.249 nan 8.370 nan 0.000 0.464 276 T N 0.249 114.796 114.554 -0.011 0.000 2.913 276 T HA 0.272 4.622 4.350 0.000 0.000 0.287 276 T C 0.288 174.896 174.700 -0.154 0.000 1.008 276 T CA -0.514 61.547 62.100 -0.064 0.000 1.067 276 T CB 1.050 69.795 68.868 -0.205 0.000 0.996 276 T HN -0.100 nan 8.240 nan 0.000 0.513 277 F N 0.312 120.112 119.950 -0.250 0.000 2.181 277 F HA 0.666 5.193 4.527 0.000 0.000 0.285 277 F C -0.049 175.554 175.800 -0.328 0.000 1.134 277 F CA -0.183 57.710 58.000 -0.179 0.000 1.139 277 F CB 0.657 39.575 39.000 -0.137 0.000 1.614 277 F HN 0.396 nan 8.300 nan 0.000 0.519 278 F N -0.063 120.000 119.950 0.188 0.000 2.793 278 F HA 0.297 4.824 4.527 0.000 0.000 0.316 278 F C -1.601 174.234 175.800 0.059 0.000 1.147 278 F CA -1.216 56.836 58.000 0.087 0.000 0.930 278 F CB 0.738 39.759 39.000 0.034 0.000 1.277 278 F HN -0.139 nan 8.300 nan 0.000 0.443 279 L N 2.964 124.385 121.223 0.330 0.000 2.272 279 L HA 0.474 4.814 4.340 0.000 0.000 0.289 279 L C 1.154 178.072 176.870 0.081 0.000 1.032 279 L CA 0.042 54.972 54.840 0.150 0.000 0.810 279 L CB 1.276 43.397 42.059 0.104 0.000 1.205 279 L HN 0.781 nan 8.230 nan 0.000 0.422 280 R N 1.299 121.832 120.500 0.055 0.000 2.140 280 R HA -0.066 4.274 4.340 0.000 0.000 0.213 280 R C 1.189 177.493 176.300 0.007 0.000 1.059 280 R CA 0.818 56.927 56.100 0.016 0.000 1.000 280 R CB 0.444 30.755 30.300 0.018 0.000 0.910 280 R HN 0.772 nan 8.270 nan 0.000 0.455 281 D N 0.456 120.865 120.400 0.016 0.000 2.128 281 D HA -0.031 4.609 4.640 0.000 0.000 0.213 281 D C -1.173 175.131 176.300 0.006 0.000 0.983 281 D CA 0.529 54.533 54.000 0.008 0.000 0.889 281 D CB -0.636 40.170 40.800 0.009 0.000 1.018 281 D HN 0.089 nan 8.370 nan 0.000 0.448 282 P HA 0.318 nan 4.420 nan 0.000 0.254 282 P C 0.182 177.492 177.300 0.016 0.000 1.631 282 P CA 0.269 63.376 63.100 0.012 0.000 0.861 282 P CB 0.131 31.841 31.700 0.015 0.000 1.663 283 A N 0.589 123.412 122.820 0.005 0.000 2.033 283 A HA -0.328 3.992 4.320 0.000 0.000 0.282 283 A C 0.946 178.527 177.584 -0.004 0.000 2.983 283 A CA 1.638 53.667 52.037 -0.013 0.000 0.987 283 A CB -1.369 17.609 19.000 -0.036 0.000 0.716 283 A HN 0.349 nan 8.150 nan 0.000 0.495 284 E N -0.540 119.654 120.200 -0.009 0.000 2.343 284 E HA 0.490 4.840 4.350 0.000 0.000 0.269 284 E C 0.920 177.534 176.600 0.023 0.000 1.047 284 E CA -0.173 56.227 56.400 0.001 0.000 0.874 284 E CB 1.053 30.745 29.700 -0.014 0.000 1.033 284 E HN 0.609 nan 8.360 nan 0.000 0.409 285 A N 3.115 125.961 122.820 0.044 0.000 2.961 285 A HA 0.075 4.395 4.320 0.000 0.000 0.170 285 A C 1.015 178.621 177.584 0.036 0.000 1.374 285 A CA 1.076 53.147 52.037 0.057 0.000 0.794 285 A CB -0.192 18.865 19.000 0.096 0.000 1.008 285 A HN 0.664 nan 8.150 nan 0.000 0.519 286 L N -3.774 117.473 121.223 0.040 0.000 1.874 286 L HA 0.206 4.546 4.340 0.000 0.000 0.101 286 L C -0.482 176.403 176.870 0.025 0.000 1.555 286 L CA 0.290 55.145 54.840 0.025 0.000 1.031 286 L CB 0.319 42.391 42.059 0.022 0.000 2.011 286 L HN 0.793 nan 8.230 nan 0.000 0.446 287 Q N 1.748 121.571 119.800 0.038 0.000 2.309 287 Q HA 0.647 4.987 4.340 0.000 0.000 0.273 287 Q C -1.827 174.215 176.000 0.069 0.000 1.040 287 Q CA -0.819 55.003 55.803 0.031 0.000 0.834 287 Q CB 2.591 31.342 28.738 0.021 0.000 1.345 287 Q HN 0.182 nan 8.270 nan 0.000 0.414 288 L N -0.264 120.974 121.223 0.025 0.000 2.386 288 L HA 0.627 4.967 4.340 0.000 0.000 0.271 288 L C -2.547 174.288 176.870 -0.058 0.000 0.993 288 L CA -2.466 52.415 54.840 0.068 0.000 0.819 288 L CB 0.544 42.540 42.059 -0.104 0.000 1.294 288 L HN 0.565 nan 8.230 nan 0.000 0.414 289 P HA -0.057 nan 4.420 nan 0.000 0.191 289 P C 1.054 178.329 177.300 -0.042 0.000 0.942 289 P CA 0.362 63.499 63.100 0.060 0.000 1.312 289 P CB 0.090 31.880 31.700 0.150 0.000 1.452 290 M N 1.832 121.392 119.600 -0.068 0.000 2.146 290 M HA -0.245 4.235 4.480 0.000 0.000 0.256 290 M C 1.054 177.323 176.300 -0.050 0.000 1.075 290 M CA 1.922 57.164 55.300 -0.095 0.000 1.082 290 M CB -0.954 31.619 32.600 -0.045 0.000 1.355 290 M HN 0.222 nan 8.290 nan 0.000 0.402 291 D N -1.838 118.585 120.400 0.039 0.000 2.078 291 D HA -0.221 4.419 4.640 0.000 0.000 0.193 291 D C 1.780 178.155 176.300 0.125 0.000 0.990 291 D CA 1.606 55.656 54.000 0.085 0.000 0.827 291 D CB -0.549 40.332 40.800 0.135 0.000 0.975 291 D HN 0.406 nan 8.370 nan 0.000 0.451 292 Y N 1.763 122.105 120.300 0.069 0.000 2.114 292 Y HA -0.245 4.305 4.550 0.000 0.000 0.282 292 Y C 2.069 177.978 175.900 0.015 0.000 1.165 292 Y CA 0.853 59.023 58.100 0.117 0.000 1.148 292 Y CB -0.714 37.846 38.460 0.165 0.000 0.972 292 Y HN -0.140 nan 8.280 nan 0.000 0.504 293 V N 0.514 120.223 119.914 -0.341 0.000 2.392 293 V HA -0.332 3.788 4.120 0.000 0.000 0.249 293 V C 2.403 178.252 176.094 -0.409 0.000 1.059 293 V CA 2.215 64.165 62.300 -0.584 0.000 1.051 293 V CB -0.878 30.532 31.823 -0.688 0.000 0.658 293 V HN 0.345 nan 8.190 nan 0.000 0.455 294 Q N 0.388 120.054 119.800 -0.222 0.000 2.050 294 Q HA -0.148 4.192 4.340 0.000 0.000 0.202 294 Q C 2.357 178.266 176.000 -0.150 0.000 0.980 294 Q CA 1.750 57.456 55.803 -0.162 0.000 0.840 294 Q CB -0.322 28.378 28.738 -0.063 0.000 0.898 294 Q HN 0.531 nan 8.270 nan 0.000 0.424 295 R N -0.792 119.672 120.500 -0.060 0.000 2.127 295 R HA -0.098 4.242 4.340 0.000 0.000 0.238 295 R C 2.163 178.448 176.300 -0.026 0.000 1.134 295 R CA 1.301 57.418 56.100 0.027 0.000 0.975 295 R CB -0.322 30.095 30.300 0.195 0.000 0.865 295 R HN 0.169 nan 8.270 nan 0.000 0.447 296 V N 1.358 121.158 119.914 -0.191 0.000 2.239 296 V HA -0.255 3.865 4.120 0.000 0.000 0.242 296 V C 2.438 178.329 176.094 -0.340 0.000 1.038 296 V CA 1.720 63.897 62.300 -0.206 0.000 1.002 296 V CB -0.635 30.982 31.823 -0.343 0.000 0.641 296 V HN 0.302 nan 8.190 nan 0.000 0.449 297 K N 0.544 120.459 120.400 -0.808 0.000 2.097 297 K HA -0.337 3.983 4.320 0.000 0.000 0.214 297 K C 2.294 178.711 176.600 -0.304 0.000 1.052 297 K CA 2.570 58.277 56.287 -0.968 0.000 0.932 297 K CB -0.295 31.801 32.500 -0.673 0.000 0.716 297 K HN 0.405 nan 8.250 nan 0.000 0.455 298 R N 0.255 120.648 120.500 -0.178 0.000 2.177 298 R HA -0.161 4.179 4.340 0.000 0.000 0.221 298 R C 2.386 178.683 176.300 -0.005 0.000 1.110 298 R CA 3.082 59.139 56.100 -0.072 0.000 0.875 298 R CB -1.137 29.115 30.300 -0.081 0.000 0.810 298 R HN 0.487 nan 8.270 nan 0.000 0.437 299 T N -1.211 113.339 114.554 -0.005 0.000 2.802 299 T HA -0.239 4.111 4.350 0.000 0.000 0.269 299 T C 1.962 176.800 174.700 0.230 0.000 1.062 299 T CA 1.710 63.835 62.100 0.040 0.000 1.133 299 T CB -0.720 68.173 68.868 0.043 0.000 0.852 299 T HN 0.410 nan 8.240 nan 0.000 0.485 300 H N 1.252 120.450 119.070 0.213 0.000 2.357 300 H HA -0.019 4.537 4.556 0.000 0.000 0.301 300 H C 2.755 178.326 175.328 0.405 0.000 1.082 300 H CA 2.035 58.336 56.048 0.421 0.000 1.342 300 H CB 0.074 29.931 29.762 0.158 0.000 1.389 300 H HN 0.705 nan 8.280 nan 0.000 0.511 301 S N -0.836 115.048 115.700 0.306 0.000 2.506 301 S HA 0.021 4.491 4.470 0.000 0.000 0.230 301 S C 1.824 176.526 174.600 0.169 0.000 1.066 301 S CA -0.125 58.207 58.200 0.221 0.000 0.940 301 S CB 0.215 63.455 63.200 0.066 0.000 0.818 301 S HN 0.328 nan 8.310 nan 0.000 0.518 302 Q N 1.002 120.862 119.800 0.101 0.000 2.391 302 Q HA 0.439 4.779 4.340 0.000 0.000 0.211 302 Q C 1.062 177.083 176.000 0.035 0.000 0.908 302 Q CA 0.315 56.151 55.803 0.056 0.000 0.920 302 Q CB 0.535 29.282 28.738 0.014 0.000 1.056 302 Q HN 0.723 nan 8.270 nan 0.000 0.523 303 G N -0.186 108.637 108.800 0.039 0.000 2.582 303 G HA2 0.178 4.138 3.960 0.000 0.000 0.222 303 G HA3 0.178 4.138 3.960 0.000 0.000 0.222 303 G C -0.106 174.727 174.900 -0.112 0.000 1.311 303 G CA -0.520 44.579 45.100 -0.001 0.000 0.915 303 G HN 0.752 nan 8.290 nan 0.000 0.528 304 G N -3.403 105.312 108.800 -0.141 0.000 2.353 304 G HA2 0.543 4.503 3.960 0.000 0.000 0.424 304 G HA3 0.543 4.503 3.960 0.000 0.000 0.424 304 G C 0.191 174.964 174.900 -0.210 0.000 1.320 304 G CA 0.409 45.334 45.100 -0.290 0.000 0.995 304 G HN 2.391 nan 8.290 nan 0.000 0.580 305 Y N -0.961 119.315 120.300 -0.040 0.000 4.538 305 Y HA -0.177 4.373 4.550 0.000 0.000 0.225 305 Y C 2.251 178.119 175.900 -0.052 0.000 1.074 305 Y CA 2.168 60.238 58.100 -0.051 0.000 1.942 305 Y CB -1.392 37.023 38.460 -0.075 0.000 1.618 305 Y HN 2.649 nan 8.280 nan 0.000 0.642 306 G N -0.974 107.856 108.800 0.051 0.000 2.218 306 G HA2 -0.256 3.704 3.960 0.000 0.000 0.216 306 G HA3 -0.256 3.704 3.960 0.000 0.000 0.216 306 G C 0.139 175.043 174.900 0.007 0.000 0.994 306 G CA 0.227 45.342 45.100 0.025 0.000 0.637 306 G HN 0.736 nan 8.290 nan 0.000 0.505 307 S N -0.591 115.107 115.700 -0.003 0.000 2.713 307 S HA 0.654 5.124 4.470 0.000 0.000 0.283 307 S C 0.667 175.261 174.600 -0.010 0.000 1.161 307 S CA 0.033 58.225 58.200 -0.013 0.000 0.999 307 S CB 1.325 64.502 63.200 -0.039 0.000 1.039 307 S HN 0.305 nan 8.310 nan 0.000 0.548 308 Q N 1.480 121.279 119.800 -0.001 0.000 2.241 308 Q HA 0.291 4.631 4.340 0.000 0.000 0.296 308 Q C 0.983 176.999 176.000 0.026 0.000 0.889 308 Q CA -0.118 55.691 55.803 0.010 0.000 1.089 308 Q CB 0.378 29.123 28.738 0.011 0.000 1.195 308 Q HN 0.991 nan 8.270 nan 0.000 0.451 309 G N 0.873 109.700 108.800 0.045 0.000 2.595 309 G HA2 -0.338 3.622 3.960 0.000 0.000 0.382 309 G HA3 -0.338 3.622 3.960 0.000 0.000 0.382 309 G C -0.067 174.813 174.900 -0.034 0.000 1.327 309 G CA 0.200 45.356 45.100 0.094 0.000 0.916 309 G HN 0.575 nan 8.290 nan 0.000 0.547 310 Y N 0.708 121.143 120.300 0.225 0.000 2.458 310 Y HA 0.304 4.854 4.550 0.000 0.000 0.256 310 Y C 1.527 177.573 175.900 0.243 0.000 1.159 310 Y CA 0.343 58.530 58.100 0.146 0.000 1.261 310 Y CB 0.367 38.816 38.460 -0.019 0.000 1.119 310 Y HN 0.530 nan 8.280 nan 0.000 0.524 311 K N 0.722 121.349 120.400 0.378 0.000 3.156 311 K HA -0.260 4.060 4.320 0.000 0.000 0.266 311 K C -1.087 175.726 176.600 0.355 0.000 0.966 311 K CA 0.713 57.169 56.287 0.282 0.000 0.719 311 K CB -2.162 30.443 32.500 0.175 0.000 1.333 311 K HN 0.551 nan 8.250 nan 0.000 0.468 312 Y N -2.395 118.014 120.300 0.182 0.000 2.665 312 Y HA 0.579 5.129 4.550 0.000 0.000 0.336 312 Y C -0.410 175.588 175.900 0.164 0.000 1.085 312 Y CA -2.111 56.077 58.100 0.148 0.000 1.096 312 Y CB 1.024 39.565 38.460 0.136 0.000 1.301 312 Y HN -0.040 nan 8.280 nan 0.000 0.493 313 N N 1.586 120.244 118.700 -0.070 0.000 2.420 313 N HA 0.045 4.785 4.740 0.000 0.000 0.249 313 N C -1.785 173.530 175.510 -0.324 0.000 1.033 313 N CA -0.253 52.706 53.050 -0.151 0.000 0.944 313 N CB 0.374 38.839 38.487 -0.037 0.000 1.113 313 N HN 0.843 nan 8.380 nan 0.000 0.502 314 W N 4.712 125.710 121.300 -0.502 0.000 2.485 314 W HA 0.174 4.834 4.660 0.000 0.000 0.315 314 W C -0.250 176.143 176.519 -0.209 0.000 1.304 314 W CA -0.355 56.726 57.345 -0.440 0.000 1.345 314 W CB 0.341 29.591 29.460 -0.349 0.000 1.368 314 W HN 0.245 nan 8.180 nan 0.000 0.497 315 K N 6.115 126.129 120.400 -0.643 0.000 2.248 315 K HA 0.164 4.484 4.320 0.000 0.000 0.281 315 K C 0.865 176.915 176.600 -0.918 0.000 1.054 315 K CA -0.269 55.698 56.287 -0.532 0.000 0.903 315 K CB 1.178 33.470 32.500 -0.347 0.000 1.077 315 K HN 0.661 nan 8.250 nan 0.000 0.474 316 L N 2.093 122.964 121.223 -0.586 0.000 2.093 316 L HA -0.187 4.153 4.340 0.000 0.000 0.208 316 L C 0.497 177.174 176.870 -0.321 0.000 1.085 316 L CA 1.650 56.199 54.840 -0.484 0.000 0.755 316 L CB 0.119 42.168 42.059 -0.016 0.000 0.904 316 L HN 0.724 nan 8.230 nan 0.000 0.435 317 D N -0.403 119.855 120.400 -0.237 0.000 2.221 317 D HA -0.252 4.388 4.640 0.000 0.000 0.204 317 D C 1.934 178.127 176.300 -0.177 0.000 0.982 317 D CA 1.132 55.035 54.000 -0.163 0.000 0.857 317 D CB 0.142 40.861 40.800 -0.135 0.000 0.934 317 D HN 0.379 nan 8.370 nan 0.000 0.475 318 E N 0.622 120.663 120.200 -0.266 0.000 2.016 318 E HA -0.031 4.319 4.350 0.000 0.000 0.190 318 E C 1.940 178.465 176.600 -0.124 0.000 0.985 318 E CA 1.342 57.611 56.400 -0.218 0.000 0.802 318 E CB -0.454 29.067 29.700 -0.299 0.000 0.762 318 E HN 0.136 nan 8.360 nan 0.000 0.448 319 A N 1.071 123.775 122.820 -0.192 0.000 2.024 319 A HA -0.196 4.125 4.320 0.000 0.000 0.220 319 A C 2.051 179.712 177.584 0.127 0.000 1.164 319 A CA 1.513 53.591 52.037 0.068 0.000 0.643 319 A CB -0.577 18.561 19.000 0.230 0.000 0.806 319 A HN 0.140 nan 8.150 nan 0.000 0.451 320 R N 0.478 120.995 120.500 0.028 0.000 2.189 320 R HA -0.020 4.320 4.340 0.000 0.000 0.223 320 R C 0.126 176.467 176.300 0.067 0.000 1.092 320 R CA 0.488 56.615 56.100 0.045 0.000 0.989 320 R CB -0.484 29.810 30.300 -0.010 0.000 0.876 320 R HN 0.507 nan 8.270 nan 0.000 0.457 321 K N 2.576 123.011 120.400 0.060 0.000 2.430 321 K HA -0.011 4.309 4.320 0.000 0.000 0.280 321 K C -0.065 176.662 176.600 0.211 0.000 1.063 321 K CA 0.126 56.457 56.287 0.073 0.000 1.071 321 K CB 0.155 32.659 32.500 0.006 0.000 0.899 321 K HN -0.033 nan 8.250 nan 0.000 0.473 322 N N 2.322 121.128 118.700 0.177 0.000 2.503 322 N HA 0.414 5.154 4.740 0.000 0.000 0.267 322 N C -0.402 175.303 175.510 0.324 0.000 1.214 322 N CA -0.313 52.857 53.050 0.200 0.000 0.959 322 N CB 0.594 39.153 38.487 0.119 0.000 1.142 322 N HN 0.374 nan 8.380 nan 0.000 0.455 323 L N -2.374 118.968 121.223 0.198 0.000 2.828 323 L HA 0.610 4.950 4.340 0.000 0.000 0.264 323 L C -1.500 175.352 176.870 -0.031 0.000 1.106 323 L CA -0.943 53.967 54.840 0.117 0.000 0.955 323 L CB 1.004 43.042 42.059 -0.036 0.000 1.558 323 L HN 0.215 nan 8.230 nan 0.000 0.386 324 L N 1.855 123.010 121.223 -0.115 0.000 2.262 324 L HA 0.532 4.872 4.340 0.000 0.000 0.288 324 L C 0.300 177.097 176.870 -0.121 0.000 1.035 324 L CA -0.552 54.149 54.840 -0.233 0.000 0.820 324 L CB 1.161 42.880 42.059 -0.566 0.000 1.204 324 L HN 0.673 nan 8.230 nan 0.000 0.424 325 R N 1.516 121.974 120.500 -0.070 0.000 2.870 325 R HA -0.166 4.174 4.340 0.000 0.000 0.283 325 R C 1.279 177.500 176.300 -0.130 0.000 0.805 325 R CA 0.881 56.923 56.100 -0.097 0.000 1.110 325 R CB 0.403 30.703 30.300 0.001 0.000 0.900 325 R HN 0.799 nan 8.270 nan 0.000 0.406 326 T N 0.770 115.129 114.554 -0.327 0.000 3.054 326 T HA 0.012 4.362 4.350 0.000 0.000 0.259 326 T C 0.017 174.559 174.700 -0.263 0.000 1.092 326 T CA 0.695 62.611 62.100 -0.308 0.000 1.121 326 T CB -0.167 68.514 68.868 -0.311 0.000 0.912 326 T HN 0.849 nan 8.240 nan 0.000 0.489 327 H N -1.805 117.203 119.070 -0.104 0.000 3.068 327 H HA 0.481 5.037 4.556 0.000 0.000 0.342 327 H C 0.589 175.865 175.328 -0.087 0.000 1.284 327 H CA -0.706 55.300 56.048 -0.070 0.000 1.181 327 H CB 0.411 30.181 29.762 0.012 0.000 1.898 327 H HN -0.029 nan 8.280 nan 0.000 0.540 328 T N -2.150 112.465 114.554 0.103 0.000 3.051 328 T HA -0.129 4.221 4.350 0.000 0.000 0.269 328 T C 1.223 175.912 174.700 -0.019 0.000 1.127 328 T CA 1.360 63.470 62.100 0.016 0.000 1.107 328 T CB -0.733 68.116 68.868 -0.032 0.000 0.898 328 T HN 0.647 nan 8.240 nan 0.000 0.517 329 T N 2.697 117.195 114.554 -0.093 0.000 2.849 329 T HA -0.158 4.192 4.350 0.000 0.000 0.270 329 T C 2.394 176.994 174.700 -0.167 0.000 1.066 329 T CA 1.599 63.551 62.100 -0.247 0.000 1.130 329 T CB -0.581 67.874 68.868 -0.688 0.000 0.864 329 T HN 0.806 nan 8.240 nan 0.000 0.481 330 S N 2.099 117.796 115.700 -0.005 0.000 2.368 330 S HA -0.063 4.407 4.470 0.000 0.000 0.225 330 S C 2.464 177.067 174.600 0.005 0.000 1.030 330 S CA 1.008 59.233 58.200 0.041 0.000 0.999 330 S CB -0.739 62.501 63.200 0.067 0.000 0.844 330 S HN 0.512 nan 8.310 nan 0.000 0.459 331 A N 1.791 124.587 122.820 -0.040 0.000 1.917 331 A HA -0.064 4.256 4.320 0.000 0.000 0.219 331 A C 2.476 180.003 177.584 -0.094 0.000 1.182 331 A CA 2.124 54.103 52.037 -0.097 0.000 0.633 331 A CB -1.305 17.629 19.000 -0.109 0.000 0.819 331 A HN 0.603 nan 8.150 nan 0.000 0.448 332 S N -0.194 115.470 115.700 -0.059 0.000 2.383 332 S HA 0.022 4.492 4.470 0.000 0.000 0.227 332 S C 2.316 176.909 174.600 -0.011 0.000 1.026 332 S CA 1.041 59.234 58.200 -0.011 0.000 0.981 332 S CB -0.505 62.734 63.200 0.064 0.000 0.818 332 S HN 0.822 nan 8.310 nan 0.000 0.472 333 A N 2.766 125.567 122.820 -0.033 0.000 1.873 333 A HA -0.184 4.136 4.320 0.000 0.000 0.218 333 A C 2.198 179.938 177.584 0.260 0.000 1.193 333 A CA 1.343 53.419 52.037 0.065 0.000 0.629 333 A CB -0.552 18.534 19.000 0.144 0.000 0.826 333 A HN 0.323 nan 8.150 nan 0.000 0.447 334 R N -0.693 119.901 120.500 0.157 0.000 2.103 334 R HA -0.205 4.135 4.340 0.000 0.000 0.234 334 R C 2.559 178.863 176.300 0.006 0.000 1.132 334 R CA 1.598 57.634 56.100 -0.107 0.000 0.925 334 R CB -1.206 28.858 30.300 -0.393 0.000 0.842 334 R HN 0.537 nan 8.270 nan 0.000 0.430 335 A N 1.533 124.308 122.820 -0.075 0.000 1.915 335 A HA -0.209 4.111 4.320 0.000 0.000 0.220 335 A C 2.442 180.070 177.584 0.073 0.000 1.198 335 A CA 1.728 53.698 52.037 -0.112 0.000 0.647 335 A CB -0.839 18.006 19.000 -0.259 0.000 0.825 335 A HN 0.258 nan 8.150 nan 0.000 0.456 336 L N -2.587 118.723 121.223 0.145 0.000 2.046 336 L HA -0.189 4.151 4.340 0.000 0.000 0.208 336 L C 2.597 179.543 176.870 0.127 0.000 1.077 336 L CA 1.849 56.794 54.840 0.175 0.000 0.747 336 L CB -0.630 41.501 42.059 0.119 0.000 0.896 336 L HN 0.624 nan 8.230 nan 0.000 0.432 337 Y N 0.821 121.135 120.300 0.023 0.000 2.128 337 Y HA -0.299 4.251 4.550 0.000 0.000 0.284 337 Y C 2.836 178.730 175.900 -0.011 0.000 1.154 337 Y CA 1.605 59.679 58.100 -0.043 0.000 1.149 337 Y CB -0.153 38.322 38.460 0.025 0.000 0.976 337 Y HN -0.043 nan 8.280 nan 0.000 0.505 338 R N -0.311 120.279 120.500 0.150 0.000 2.094 338 R HA -0.230 4.110 4.340 0.000 0.000 0.239 338 R C 2.236 178.517 176.300 -0.031 0.000 1.137 338 R CA 1.848 57.974 56.100 0.043 0.000 0.943 338 R CB -0.834 29.483 30.300 0.029 0.000 0.850 338 R HN 0.444 nan 8.270 nan 0.000 0.433 339 L N 0.708 121.953 121.223 0.037 0.000 2.043 339 L HA -0.168 4.172 4.340 0.000 0.000 0.212 339 L C 2.138 179.025 176.870 0.028 0.000 1.075 339 L CA 2.182 57.063 54.840 0.068 0.000 0.752 339 L CB -0.633 41.534 42.059 0.181 0.000 0.891 339 L HN 0.177 nan 8.230 nan 0.000 0.432 340 A N -1.308 121.489 122.820 -0.039 0.000 2.131 340 A HA -0.184 4.136 4.320 0.000 0.000 0.220 340 A C 1.989 179.492 177.584 -0.136 0.000 1.158 340 A CA 1.517 53.502 52.037 -0.086 0.000 0.665 340 A CB -0.442 18.428 19.000 -0.217 0.000 0.795 340 A HN 0.666 nan 8.150 nan 0.000 0.460 341 Q N 0.095 119.787 119.800 -0.179 0.000 2.424 341 Q HA 0.103 4.443 4.340 0.000 0.000 0.204 341 Q C 0.079 176.044 176.000 -0.059 0.000 0.933 341 Q CA 0.316 56.033 55.803 -0.142 0.000 0.929 341 Q CB -0.093 28.547 28.738 -0.164 0.000 1.037 341 Q HN 0.590 nan 8.270 nan 0.000 0.511 342 K N 1.916 122.296 120.400 -0.034 0.000 2.451 342 K HA -0.019 4.301 4.320 0.000 0.000 0.280 342 K C 1.118 177.715 176.600 -0.005 0.000 1.020 342 K CA -0.100 56.174 56.287 -0.022 0.000 1.008 342 K CB 0.720 33.198 32.500 -0.037 0.000 0.917 342 K HN -0.093 nan 8.250 nan 0.000 0.478 343 K N 1.892 122.287 120.400 -0.008 0.000 1.976 343 K HA -0.187 4.133 4.320 0.000 0.000 0.233 343 K C -1.176 175.436 176.600 0.020 0.000 1.032 343 K CA 1.686 57.974 56.287 0.002 0.000 1.032 343 K CB -1.711 30.787 32.500 -0.003 0.000 0.733 343 K HN 0.626 nan 8.250 nan 0.000 0.448 344 P HA 0.193 nan 4.420 nan 0.000 0.296 344 P C -0.644 176.697 177.300 0.068 0.000 1.310 344 P CA -0.772 62.360 63.100 0.054 0.000 0.900 344 P CB 0.781 32.502 31.700 0.035 0.000 1.111 345 F N 1.523 121.477 119.950 0.006 0.000 2.506 345 F HA 0.371 4.898 4.527 0.000 0.000 0.351 345 F C 0.169 175.954 175.800 -0.025 0.000 1.136 345 F CA 0.911 58.910 58.000 -0.002 0.000 1.298 345 F CB 0.774 39.796 39.000 0.037 0.000 1.145 345 F HN 0.300 nan 8.300 nan 0.000 0.593 346 T N 7.676 121.460 114.554 -1.285 0.000 3.011 346 T HA 0.389 4.739 4.350 0.000 0.000 0.303 346 T C -2.892 170.994 174.700 -1.358 0.000 0.997 346 T CA -1.878 59.635 62.100 -0.979 0.000 1.007 346 T CB 1.085 69.674 68.868 -0.466 0.000 1.017 346 T HN 0.527 nan 8.240 nan 0.000 0.443 347 P HA 0.279 nan 4.420 nan 0.000 0.266 347 P C -0.429 176.620 177.300 -0.417 0.000 1.193 347 P CA -0.082 62.727 63.100 -0.485 0.000 0.770 347 P CB 0.759 32.312 31.700 -0.246 0.000 0.836 348 V N -1.163 118.533 119.914 -0.364 0.000 3.181 348 V HA 0.692 4.812 4.120 0.000 0.000 0.307 348 V C -1.044 174.757 176.094 -0.489 0.000 1.310 348 V CA -1.076 60.936 62.300 -0.480 0.000 1.067 348 V CB 2.284 33.639 31.823 -0.781 0.000 1.081 348 V HN 0.396 nan 8.190 nan 0.000 0.453 349 K N 1.041 121.111 120.400 -0.551 0.000 2.687 349 K HA 0.613 4.933 4.320 0.000 0.000 0.249 349 K C -2.154 174.420 176.600 -0.043 0.000 0.994 349 K CA -0.361 55.637 56.287 -0.483 0.000 0.913 349 K CB 1.770 33.648 32.500 -1.037 0.000 1.202 349 K HN 0.685 nan 8.250 nan 0.000 0.460 350 Y N 1.966 122.433 120.300 0.278 0.000 2.528 350 Y HA 0.635 5.185 4.550 0.000 0.000 0.335 350 Y C -0.054 176.008 175.900 0.270 0.000 1.093 350 Y CA -1.451 56.783 58.100 0.225 0.000 1.134 350 Y CB 1.140 39.630 38.460 0.050 0.000 1.253 350 Y HN 0.505 nan 8.280 nan 0.000 0.478 351 F N -1.094 118.851 119.950 -0.009 0.000 2.693 351 F HA 0.812 5.339 4.527 0.000 0.000 0.309 351 F C -1.369 174.178 175.800 -0.421 0.000 1.129 351 F CA -1.131 56.517 58.000 -0.586 0.000 0.948 351 F CB 1.838 39.944 39.000 -1.491 0.000 1.315 351 F HN 0.449 nan 8.300 nan 0.000 0.447 352 S N 1.916 117.319 115.700 -0.494 0.000 2.560 352 S HA 0.689 5.159 4.470 0.000 0.000 0.283 352 S C -1.674 172.856 174.600 -0.117 0.000 1.141 352 S CA -0.829 57.123 58.200 -0.414 0.000 0.902 352 S CB 1.001 64.003 63.200 -0.330 0.000 1.104 352 S HN 0.895 nan 8.310 nan 0.000 0.454 353 I N 2.160 122.724 120.570 -0.010 0.000 2.405 353 I HA 0.524 4.694 4.170 0.000 0.000 0.280 353 I C -0.786 175.374 176.117 0.071 0.000 1.027 353 I CA -0.165 61.183 61.300 0.080 0.000 1.161 353 I CB 1.161 39.269 38.000 0.181 0.000 1.300 353 I HN 0.694 nan 8.210 nan 0.000 0.463 354 D N 4.084 124.507 120.400 0.038 0.000 2.581 354 D HA 0.420 5.060 4.640 0.000 0.000 0.232 354 D C -0.473 175.761 176.300 -0.111 0.000 1.143 354 D CA -0.699 53.317 54.000 0.027 0.000 0.881 354 D CB 2.003 42.812 40.800 0.015 0.000 1.500 354 D HN 0.479 nan 8.370 nan 0.000 0.458 355 R N 0.601 120.900 120.500 -0.335 0.000 2.490 355 R HA 0.644 4.984 4.340 0.000 0.000 0.278 355 R C -0.399 175.453 176.300 -0.747 0.000 1.069 355 R CA -0.664 54.956 56.100 -0.799 0.000 1.080 355 R CB 0.846 30.368 30.300 -1.296 0.000 1.030 355 R HN 0.214 nan 8.270 nan 0.000 0.491 356 V N -0.758 118.606 119.914 -0.916 0.000 3.181 356 V HA 0.691 4.811 4.120 0.000 0.000 0.314 356 V C -1.008 174.334 176.094 -1.253 0.000 1.173 356 V CA -1.215 60.602 62.300 -0.804 0.000 1.052 356 V CB 1.546 33.087 31.823 -0.470 0.000 1.123 356 V HN 0.723 nan 8.190 nan 0.000 0.454 357 F N 0.957 120.586 119.950 -0.534 0.000 2.646 357 F HA 0.686 5.213 4.527 0.000 0.000 0.364 357 F C 0.503 176.137 175.800 -0.277 0.000 1.137 357 F CA -0.656 57.023 58.000 -0.536 0.000 1.085 357 F CB 1.300 39.865 39.000 -0.725 0.000 1.331 357 F HN 0.400 nan 8.300 nan 0.000 0.472 358 R N 0.985 121.421 120.500 -0.106 0.000 2.527 358 R HA 0.465 4.805 4.340 0.000 0.000 0.243 358 R C 0.170 176.652 176.300 0.304 0.000 1.206 358 R CA -0.637 55.516 56.100 0.089 0.000 1.134 358 R CB 0.934 31.277 30.300 0.073 0.000 1.347 358 R HN 0.720 nan 8.270 nan 0.000 0.580 359 N N -0.740 118.108 118.700 0.246 0.000 1.975 359 N HA -0.082 4.658 4.740 0.000 0.000 0.220 359 N C 0.291 175.871 175.510 0.117 0.000 1.413 359 N CA 0.118 53.298 53.050 0.217 0.000 0.722 359 N CB 0.484 39.017 38.487 0.077 0.000 1.151 359 N HN 0.472 nan 8.380 nan 0.000 0.557 360 E N 0.712 120.987 120.200 0.124 0.000 2.007 360 E HA -0.029 4.321 4.350 0.000 0.000 0.194 360 E C 0.289 176.922 176.600 0.055 0.000 0.999 360 E CA 1.846 58.298 56.400 0.087 0.000 0.811 360 E CB -0.149 29.607 29.700 0.093 0.000 0.762 360 E HN 0.322 nan 8.360 nan 0.000 0.450 361 T N -0.573 114.015 114.554 0.056 0.000 2.770 361 T HA 0.382 4.732 4.350 0.000 0.000 0.281 361 T C 0.742 175.498 174.700 0.093 0.000 0.981 361 T CA -0.062 62.040 62.100 0.003 0.000 0.955 361 T CB 1.246 70.026 68.868 -0.146 0.000 1.060 361 T HN 0.239 nan 8.240 nan 0.000 0.531 362 L N -1.382 119.909 121.223 0.113 0.000 4.293 362 L HA 0.241 4.581 4.340 0.000 0.000 0.441 362 L C 0.923 177.892 176.870 0.165 0.000 0.914 362 L CA 0.482 55.408 54.840 0.144 0.000 1.791 362 L CB -0.178 41.936 42.059 0.092 0.000 2.207 362 L HN 0.586 nan 8.230 nan 0.000 0.614 363 D N 0.776 121.284 120.400 0.180 0.000 1.852 363 D HA 0.136 4.776 4.640 0.000 0.000 0.277 363 D C 1.436 177.860 176.300 0.207 0.000 1.056 363 D CA 1.537 55.647 54.000 0.183 0.000 0.962 363 D CB -0.066 40.836 40.800 0.170 0.000 1.390 363 D HN 0.426 nan 8.370 nan 0.000 0.518 364 A N -0.933 122.051 122.820 0.274 0.000 2.180 364 A HA 0.063 4.383 4.320 0.000 0.000 0.287 364 A C 0.762 178.266 177.584 -0.133 0.000 1.417 364 A CA 0.735 52.773 52.037 0.003 0.000 0.858 364 A CB -0.755 18.153 19.000 -0.153 0.000 1.208 364 A HN 0.406 nan 8.150 nan 0.000 0.522 365 T N 1.051 115.441 114.554 -0.273 0.000 4.612 365 T HA 0.102 4.452 4.350 0.000 0.000 0.226 365 T C -0.012 174.548 174.700 -0.234 0.000 0.789 365 T CA 0.511 62.508 62.100 -0.172 0.000 0.896 365 T CB -1.111 67.681 68.868 -0.126 0.000 1.419 365 T HN 0.479 nan 8.240 nan 0.000 0.898 366 H N 2.075 121.197 119.070 0.087 0.000 2.539 366 H HA 0.199 4.755 4.556 0.000 0.000 0.293 366 H C 0.471 175.889 175.328 0.149 0.000 1.156 366 H CA -1.016 55.097 56.048 0.109 0.000 1.012 366 H CB -0.326 29.495 29.762 0.099 0.000 1.600 366 H HN 0.361 nan 8.280 nan 0.000 0.538 367 L N -0.933 120.418 121.223 0.213 0.000 2.654 367 L HA -0.076 4.264 4.340 0.000 0.000 0.309 367 L C 1.445 178.450 176.870 0.224 0.000 1.267 367 L CA 0.363 55.320 54.840 0.195 0.000 0.866 367 L CB 0.073 42.229 42.059 0.162 0.000 1.108 367 L HN 0.132 nan 8.230 nan 0.000 0.516 368 A N 1.407 124.330 122.820 0.171 0.000 2.208 368 A HA 0.113 4.433 4.320 0.000 0.000 0.209 368 A C 0.680 178.217 177.584 -0.078 0.000 1.161 368 A CA 0.743 52.882 52.037 0.170 0.000 0.782 368 A CB -0.689 18.523 19.000 0.354 0.000 0.816 368 A HN 0.896 nan 8.150 nan 0.000 0.477 369 E N -0.384 119.719 120.200 -0.161 0.000 2.265 369 E HA 0.572 4.922 4.350 0.000 0.000 0.262 369 E C -0.952 175.445 176.600 -0.339 0.000 0.889 369 E CA -0.917 55.162 56.400 -0.534 0.000 0.789 369 E CB 1.058 30.353 29.700 -0.674 0.000 1.221 369 E HN 0.303 nan 8.360 nan 0.000 0.414 370 F N -0.880 118.846 119.950 -0.374 0.000 2.643 370 F HA 0.596 5.123 4.527 0.000 0.000 0.314 370 F C -1.036 174.560 175.800 -0.341 0.000 1.096 370 F CA -1.511 56.360 58.000 -0.215 0.000 0.953 370 F CB 0.790 39.753 39.000 -0.062 0.000 1.345 370 F HN 0.311 nan 8.300 nan 0.000 0.468 371 H N 0.824 120.000 119.070 0.176 0.000 2.527 371 H HA 0.426 4.982 4.556 0.000 0.000 0.321 371 H C -0.747 174.677 175.328 0.160 0.000 1.087 371 H CA -0.360 55.728 56.048 0.065 0.000 1.337 371 H CB 1.198 30.960 29.762 0.000 0.000 1.440 371 H HN 0.675 nan 8.280 nan 0.000 0.490 372 Q N 3.995 123.889 119.800 0.158 0.000 2.330 372 Q HA 0.394 4.734 4.340 0.000 0.000 0.269 372 Q C -0.950 175.084 176.000 0.057 0.000 1.022 372 Q CA -0.981 54.907 55.803 0.142 0.000 0.796 372 Q CB 1.444 30.277 28.738 0.158 0.000 1.271 372 Q HN 0.805 nan 8.270 nan 0.000 0.450 373 I N 0.825 121.413 120.570 0.030 0.000 2.392 373 I HA 0.653 4.823 4.170 0.000 0.000 0.295 373 I C -1.132 174.951 176.117 -0.057 0.000 0.985 373 I CA -0.462 60.853 61.300 0.026 0.000 1.221 373 I CB 1.776 39.841 38.000 0.109 0.000 1.366 373 I HN 0.753 nan 8.210 nan 0.000 0.467 374 E N 4.231 124.331 120.200 -0.167 0.000 2.292 374 E HA 0.702 5.052 4.350 0.000 0.000 0.272 374 E C -1.230 175.025 176.600 -0.575 0.000 0.881 374 E CA -0.922 55.278 56.400 -0.333 0.000 0.754 374 E CB 2.176 31.761 29.700 -0.190 0.000 1.201 374 E HN 0.980 nan 8.360 nan 0.000 0.425 375 G N 1.701 109.924 108.800 -0.962 0.000 2.513 375 G HA2 0.567 4.527 3.960 0.000 0.000 0.317 375 G HA3 0.567 4.527 3.960 0.000 0.000 0.317 375 G C -1.507 173.122 174.900 -0.451 0.000 1.277 375 G CA -0.538 43.929 45.100 -1.055 0.000 0.955 375 G HN 0.416 nan 8.290 nan 0.000 0.484 376 V N 2.271 122.260 119.914 0.126 0.000 2.760 376 V HA 0.781 4.901 4.120 0.000 0.000 0.309 376 V C -1.278 175.051 176.094 0.392 0.000 1.077 376 V CA -0.583 61.890 62.300 0.290 0.000 0.910 376 V CB 2.059 34.053 31.823 0.285 0.000 1.008 376 V HN 0.611 nan 8.190 nan 0.000 0.424 377 V N 5.807 125.902 119.914 0.301 0.000 2.531 377 V HA 0.891 5.011 4.120 0.000 0.000 0.301 377 V C 0.152 176.298 176.094 0.087 0.000 1.034 377 V CA 0.048 62.429 62.300 0.136 0.000 0.865 377 V CB 1.656 33.576 31.823 0.162 0.000 0.995 377 V HN 1.259 nan 8.190 nan 0.000 0.424 378 A N 3.435 126.267 122.820 0.020 0.000 2.340 378 A HA 0.817 5.137 4.320 0.000 0.000 0.297 378 A C -0.860 176.806 177.584 0.136 0.000 1.195 378 A CA -0.286 51.815 52.037 0.106 0.000 0.769 378 A CB 1.116 20.218 19.000 0.170 0.000 1.163 378 A HN 0.758 nan 8.150 nan 0.000 0.472 379 D N 0.009 120.462 120.400 0.089 0.000 2.895 379 D HA 0.353 4.993 4.640 0.000 0.000 0.320 379 D C -0.877 175.440 176.300 0.028 0.000 1.249 379 D CA -0.366 53.654 54.000 0.033 0.000 0.997 379 D CB 0.882 41.653 40.800 -0.049 0.000 1.430 379 D HN 0.644 nan 8.370 nan 0.000 0.558 380 H N -0.750 118.348 119.070 0.048 0.000 2.517 380 H HA 0.484 5.040 4.556 0.000 0.000 0.317 380 H C 0.570 175.911 175.328 0.021 0.000 1.080 380 H CA -0.090 55.958 56.048 0.001 0.000 1.301 380 H CB 1.383 31.154 29.762 0.015 0.000 1.425 380 H HN 0.581 nan 8.280 nan 0.000 0.471 381 G N 3.749 112.636 108.800 0.145 0.000 2.295 381 G HA2 -0.280 3.680 3.960 0.000 0.000 0.287 381 G HA3 -0.280 3.680 3.960 0.000 0.000 0.287 381 G C -0.064 174.949 174.900 0.189 0.000 1.055 381 G CA -0.243 44.930 45.100 0.122 0.000 0.922 381 G HN 0.478 nan 8.290 nan 0.000 0.503 382 L N 0.807 122.143 121.223 0.187 0.000 2.397 382 L HA 0.557 4.897 4.340 0.000 0.000 0.271 382 L C 1.365 178.390 176.870 0.258 0.000 1.148 382 L CA 0.208 55.262 54.840 0.356 0.000 0.825 382 L CB 1.048 43.215 42.059 0.181 0.000 1.117 382 L HN 0.486 nan 8.230 nan 0.000 0.456 383 T N -0.707 113.973 114.554 0.209 0.000 2.949 383 T HA 0.278 4.628 4.350 0.000 0.000 0.287 383 T C 0.724 175.372 174.700 -0.086 0.000 1.034 383 T CA -0.881 61.164 62.100 -0.091 0.000 1.018 383 T CB 1.550 70.233 68.868 -0.309 0.000 1.135 383 T HN 0.399 nan 8.240 nan 0.000 0.532 384 L N 1.698 122.861 121.223 -0.099 0.000 2.081 384 L HA 0.135 4.475 4.340 0.000 0.000 0.212 384 L C 2.499 179.267 176.870 -0.171 0.000 1.080 384 L CA 2.552 57.326 54.840 -0.111 0.000 0.754 384 L CB -1.261 40.733 42.059 -0.109 0.000 0.893 384 L HN 0.998 nan 8.230 nan 0.000 0.433 385 G N -2.039 106.637 108.800 -0.207 0.000 2.422 385 G HA2 -0.294 3.666 3.960 0.000 0.000 0.218 385 G HA3 -0.294 3.666 3.960 0.000 0.000 0.218 385 G C 1.365 176.176 174.900 -0.148 0.000 1.146 385 G CA 1.098 46.066 45.100 -0.220 0.000 0.769 385 G HN 0.608 nan 8.290 nan 0.000 0.547 386 H N -0.736 118.288 119.070 -0.077 0.000 2.321 386 H HA 0.018 4.574 4.556 0.000 0.000 0.300 386 H C 2.510 177.791 175.328 -0.079 0.000 1.087 386 H CA 0.703 56.718 56.048 -0.054 0.000 1.319 386 H CB 0.002 29.750 29.762 -0.023 0.000 1.379 386 H HN 0.133 nan 8.280 nan 0.000 0.501 387 L N 0.762 122.009 121.223 0.040 0.000 2.013 387 L HA -0.251 4.089 4.340 0.000 0.000 0.212 387 L C 2.060 178.833 176.870 -0.162 0.000 1.073 387 L CA 1.844 56.654 54.840 -0.049 0.000 0.753 387 L CB -0.634 41.388 42.059 -0.062 0.000 0.890 387 L HN 0.443 nan 8.230 nan 0.000 0.432 388 M N -0.718 118.722 119.600 -0.268 0.000 2.086 388 M HA -0.154 4.326 4.480 0.000 0.000 0.261 388 M C 2.163 178.398 176.300 -0.108 0.000 1.067 388 M CA 1.921 56.969 55.300 -0.421 0.000 1.116 388 M CB -0.919 31.279 32.600 -0.668 0.000 1.348 388 M HN 0.388 nan 8.290 nan 0.000 0.407 389 G N -0.293 108.475 108.800 -0.053 0.000 2.446 389 G HA2 -0.181 3.779 3.960 0.000 0.000 0.217 389 G HA3 -0.181 3.779 3.960 0.000 0.000 0.217 389 G C 1.443 176.347 174.900 0.007 0.000 1.168 389 G CA 1.130 46.241 45.100 0.020 0.000 0.771 389 G HN 0.331 nan 8.290 nan 0.000 0.551 390 V N 0.942 120.834 119.914 -0.037 0.000 2.295 390 V HA -0.149 3.971 4.120 0.000 0.000 0.246 390 V C 2.922 178.877 176.094 -0.232 0.000 1.049 390 V CA 1.555 63.797 62.300 -0.097 0.000 1.024 390 V CB -0.550 31.204 31.823 -0.115 0.000 0.648 390 V HN 0.341 nan 8.190 nan 0.000 0.447 391 L N -0.370 120.672 121.223 -0.303 0.000 2.043 391 L HA -0.246 4.094 4.340 0.000 0.000 0.212 391 L C 2.783 179.725 176.870 0.121 0.000 1.075 391 L CA 2.061 56.754 54.840 -0.244 0.000 0.752 391 L CB -0.561 41.510 42.059 0.021 0.000 0.891 391 L HN 0.286 nan 8.230 nan 0.000 0.432 392 R N 0.027 120.626 120.500 0.165 0.000 2.081 392 R HA -0.225 4.115 4.340 0.000 0.000 0.235 392 R C 2.207 178.578 176.300 0.118 0.000 1.131 392 R CA 1.694 57.909 56.100 0.193 0.000 0.960 392 R CB -0.038 30.362 30.300 0.166 0.000 0.856 392 R HN 0.183 nan 8.270 nan 0.000 0.436 393 E N -0.176 120.057 120.200 0.056 0.000 2.077 393 E HA -0.187 4.163 4.350 0.000 0.000 0.193 393 E C 1.503 178.090 176.600 -0.021 0.000 0.989 393 E CA 1.337 57.749 56.400 0.020 0.000 0.800 393 E CB -0.323 29.392 29.700 0.024 0.000 0.746 393 E HN 0.358 nan 8.360 nan 0.000 0.452 394 F N -0.423 119.384 119.950 -0.237 0.000 2.051 394 F HA -0.143 4.384 4.527 0.000 0.000 0.296 394 F C 1.675 177.238 175.800 -0.396 0.000 1.122 394 F CA 1.484 59.244 58.000 -0.400 0.000 1.201 394 F CB -0.448 38.180 39.000 -0.620 0.000 0.978 394 F HN 0.022 nan 8.300 nan 0.000 0.472 395 F N 0.075 120.111 119.950 0.142 0.000 2.641 395 F HA -0.124 4.404 4.527 0.000 0.000 0.298 395 F C 2.216 177.969 175.800 -0.077 0.000 1.146 395 F CA 1.208 59.231 58.000 0.040 0.000 1.464 395 F CB -0.648 38.421 39.000 0.116 0.000 1.101 395 F HN -0.031 nan 8.300 nan 0.000 0.585 396 T N -0.906 113.660 114.554 0.019 0.000 2.976 396 T HA -0.067 4.283 4.350 0.000 0.000 0.257 396 T C 1.685 176.317 174.700 -0.112 0.000 1.051 396 T CA 0.691 62.781 62.100 -0.017 0.000 1.141 396 T CB -0.026 68.837 68.868 -0.008 0.000 0.881 396 T HN 0.169 nan 8.240 nan 0.000 0.461 397 K N 0.715 120.980 120.400 -0.225 0.000 2.525 397 K HA 0.156 4.476 4.320 0.000 0.000 0.192 397 K C 0.747 177.127 176.600 -0.368 0.000 1.029 397 K CA 0.286 56.398 56.287 -0.292 0.000 1.029 397 K CB 0.108 32.384 32.500 -0.372 0.000 0.814 397 K HN 0.129 nan 8.250 nan 0.000 0.503 398 L N -0.420 120.612 121.223 -0.319 0.000 2.766 398 L HA 0.241 4.581 4.340 0.000 0.000 0.242 398 L C 0.421 177.237 176.870 -0.090 0.000 1.136 398 L CA 0.410 55.081 54.840 -0.282 0.000 0.933 398 L CB 0.622 42.528 42.059 -0.256 0.000 1.241 398 L HN 0.285 nan 8.230 nan 0.000 0.522 399 G N 1.274 110.035 108.800 -0.065 0.000 2.368 399 G HA2 -0.229 3.731 3.960 0.000 0.000 0.290 399 G HA3 -0.229 3.731 3.960 0.000 0.000 0.290 399 G C -0.194 174.733 174.900 0.045 0.000 1.098 399 G CA 0.355 45.446 45.100 -0.015 0.000 1.073 399 G HN 0.238 nan 8.290 nan 0.000 0.511 400 I N -0.491 120.115 120.570 0.060 0.000 2.644 400 I HA 0.443 4.613 4.170 0.000 0.000 0.291 400 I C 0.701 176.843 176.117 0.041 0.000 1.180 400 I CA -0.773 60.560 61.300 0.056 0.000 1.040 400 I CB 2.264 40.314 38.000 0.084 0.000 1.255 400 I HN 0.072 nan 8.210 nan 0.000 0.422 401 T N 1.063 115.623 114.554 0.010 0.000 2.964 401 T HA 0.075 4.425 4.350 0.000 0.000 0.250 401 T C 0.598 175.317 174.700 0.032 0.000 0.982 401 T CA -0.048 62.066 62.100 0.023 0.000 0.959 401 T CB 0.243 69.122 68.868 0.017 0.000 1.141 401 T HN 0.420 nan 8.240 nan 0.000 0.494 402 Q N 2.171 121.987 119.800 0.028 0.000 2.613 402 Q HA 0.275 4.615 4.340 0.000 0.000 0.228 402 Q C -0.759 175.359 176.000 0.196 0.000 1.318 402 Q CA 0.333 56.222 55.803 0.143 0.000 0.907 402 Q CB -0.409 28.366 28.738 0.061 0.000 1.593 402 Q HN 0.496 nan 8.270 nan 0.000 0.559 403 L N 2.420 123.677 121.223 0.057 0.000 2.313 403 L HA 0.489 4.829 4.340 0.000 0.000 0.283 403 L C 0.060 176.699 176.870 -0.385 0.000 1.013 403 L CA -0.382 54.337 54.840 -0.201 0.000 0.816 403 L CB 1.401 43.289 42.059 -0.286 0.000 1.236 403 L HN 0.267 nan 8.230 nan 0.000 0.419 404 R N 3.148 123.292 120.500 -0.594 0.000 2.538 404 R HA 0.502 4.842 4.340 0.000 0.000 0.292 404 R C -1.461 174.479 176.300 -0.601 0.000 1.008 404 R CA -0.591 55.123 56.100 -0.643 0.000 0.896 404 R CB 2.177 31.955 30.300 -0.871 0.000 1.187 404 R HN 0.294 nan 8.270 nan 0.000 0.440 405 F N 1.860 121.767 119.950 -0.071 0.000 2.399 405 F HA 0.478 5.005 4.527 0.000 0.000 0.328 405 F C 0.530 176.352 175.800 0.035 0.000 1.084 405 F CA -0.465 57.529 58.000 -0.009 0.000 1.053 405 F CB 1.226 40.211 39.000 -0.026 0.000 1.209 405 F HN 0.156 nan 8.300 nan 0.000 0.502 406 K N 2.867 123.442 120.400 0.291 0.000 2.464 406 K HA 0.527 4.848 4.320 0.000 0.000 0.253 406 K C -3.147 173.565 176.600 0.187 0.000 0.933 406 K CA -2.045 54.379 56.287 0.227 0.000 0.801 406 K CB 2.344 35.058 32.500 0.357 0.000 1.271 406 K HN 0.171 nan 8.250 nan 0.000 0.430 407 P HA 0.160 nan 4.420 nan 0.000 0.269 407 P C -1.280 176.099 177.300 0.131 0.000 1.215 407 P CA -0.090 63.075 63.100 0.108 0.000 0.780 407 P CB 1.221 32.967 31.700 0.077 0.000 0.898 408 A N 1.530 124.430 122.820 0.134 0.000 2.524 408 A HA 0.692 5.012 4.320 0.000 0.000 0.303 408 A C -2.092 175.620 177.584 0.212 0.000 1.195 408 A CA -0.262 51.870 52.037 0.159 0.000 0.651 408 A CB 0.792 19.875 19.000 0.138 0.000 1.323 408 A HN 0.414 nan 8.150 nan 0.000 0.479 409 Y N 1.400 121.729 120.300 0.049 0.000 2.421 409 Y HA 0.674 5.224 4.550 0.000 0.000 0.339 409 Y C -1.469 174.429 175.900 -0.004 0.000 0.996 409 Y CA -1.436 56.682 58.100 0.030 0.000 1.046 409 Y CB 1.829 40.312 38.460 0.038 0.000 1.226 409 Y HN 0.627 nan 8.280 nan 0.000 0.445 410 N N 7.501 125.721 118.700 -0.800 0.000 2.397 410 N HA 0.276 5.016 4.740 0.000 0.000 0.291 410 N C -2.564 172.301 175.510 -1.075 0.000 1.065 410 N CA -1.743 50.754 53.050 -0.923 0.000 0.884 410 N CB 2.524 40.660 38.487 -0.584 0.000 1.551 410 N HN 0.326 nan 8.380 nan 0.000 0.487 411 P HA -0.131 nan 4.420 nan 0.000 0.217 411 P C 0.136 177.400 177.300 -0.060 0.000 1.148 411 P CA 1.519 64.382 63.100 -0.395 0.000 0.828 411 P CB -0.040 31.526 31.700 -0.223 0.000 0.783 412 Y N -1.716 118.660 120.300 0.127 0.000 2.801 412 Y HA 0.529 5.079 4.550 0.000 0.000 0.318 412 Y C -0.194 175.887 175.900 0.301 0.000 1.073 412 Y CA -1.336 56.917 58.100 0.255 0.000 1.360 412 Y CB -1.255 37.353 38.460 0.246 0.000 1.220 412 Y HN -0.206 nan 8.280 nan 0.000 0.536 413 T N -2.992 111.709 114.554 0.244 0.000 3.071 413 T HA 0.297 4.647 4.350 0.000 0.000 0.311 413 T C 0.207 174.998 174.700 0.152 0.000 1.042 413 T CA -0.808 61.420 62.100 0.215 0.000 1.028 413 T CB 2.068 71.011 68.868 0.125 0.000 1.068 413 T HN 0.416 nan 8.240 nan 0.000 0.451 414 E N 2.541 122.825 120.200 0.140 0.000 1.992 414 E HA 0.024 4.375 4.350 0.000 0.000 0.202 414 E C -1.716 174.943 176.600 0.098 0.000 1.007 414 E CA 0.354 56.821 56.400 0.111 0.000 0.857 414 E CB -1.628 28.121 29.700 0.081 0.000 0.796 414 E HN 0.447 nan 8.360 nan 0.000 0.486 415 P HA 0.238 nan 4.420 nan 0.000 0.287 415 P C -1.347 175.987 177.300 0.058 0.000 1.270 415 P CA -0.366 62.770 63.100 0.060 0.000 0.844 415 P CB 1.812 33.529 31.700 0.029 0.000 1.068 416 S N 1.168 116.909 115.700 0.067 0.000 2.541 416 S HA 0.850 5.320 4.470 0.000 0.000 0.280 416 S C -0.605 174.038 174.600 0.072 0.000 1.112 416 S CA -0.799 57.438 58.200 0.060 0.000 0.925 416 S CB 1.214 64.445 63.200 0.053 0.000 1.067 416 S HN 0.510 nan 8.310 nan 0.000 0.479 417 M N -0.044 119.600 119.600 0.073 0.000 2.520 417 M HA 0.705 5.185 4.480 0.000 0.000 0.283 417 M C -1.706 174.654 176.300 0.100 0.000 1.237 417 M CA -0.671 54.690 55.300 0.101 0.000 0.885 417 M CB 1.870 34.529 32.600 0.099 0.000 1.727 417 M HN 0.426 nan 8.290 nan 0.000 0.468 418 E N 1.290 121.537 120.200 0.079 0.000 2.191 418 E HA 0.619 4.969 4.350 0.000 0.000 0.274 418 E C -1.204 175.270 176.600 -0.211 0.000 0.948 418 E CA -1.098 55.234 56.400 -0.113 0.000 0.802 418 E CB 2.672 32.238 29.700 -0.223 0.000 1.137 418 E HN 0.544 nan 8.360 nan 0.000 0.397 419 V N 3.090 122.798 119.914 -0.343 0.000 2.370 419 V HA 0.395 4.515 4.120 0.000 0.000 0.279 419 V C -0.619 175.053 176.094 -0.704 0.000 1.029 419 V CA -0.671 61.391 62.300 -0.396 0.000 0.870 419 V CB -0.060 31.613 31.823 -0.250 0.000 0.984 419 V HN 0.496 nan 8.190 nan 0.000 0.451 420 F N 2.156 121.914 119.950 -0.320 0.000 2.507 420 F HA 0.765 5.292 4.527 0.000 0.000 0.327 420 F C 0.502 176.233 175.800 -0.116 0.000 1.068 420 F CA -0.342 57.541 58.000 -0.195 0.000 0.965 420 F CB 2.235 41.103 39.000 -0.221 0.000 1.192 420 F HN 0.513 nan 8.300 nan 0.000 0.476 421 S N 1.607 117.486 115.700 0.298 0.000 2.540 421 S HA 0.359 4.829 4.470 0.000 0.000 0.275 421 S C -1.731 173.039 174.600 0.284 0.000 1.123 421 S CA -0.532 57.824 58.200 0.260 0.000 0.907 421 S CB 0.788 63.852 63.200 -0.226 0.000 1.081 421 S HN 0.640 nan 8.310 nan 0.000 0.476 422 Y N 5.246 125.436 120.300 -0.183 0.000 2.595 422 Y HA 0.301 4.851 4.550 0.000 0.000 0.347 422 Y C 0.040 175.752 175.900 -0.315 0.000 1.025 422 Y CA -0.785 56.974 58.100 -0.569 0.000 1.295 422 Y CB 0.109 37.824 38.460 -1.242 0.000 1.147 422 Y HN 0.683 nan 8.280 nan 0.000 0.515 423 H N 5.317 124.475 119.070 0.147 0.000 2.610 423 H HA 0.029 4.585 4.556 0.000 0.000 0.336 423 H C 0.833 176.112 175.328 -0.081 0.000 1.087 423 H CA -0.134 55.917 56.048 0.005 0.000 1.405 423 H CB 1.676 31.469 29.762 0.051 0.000 1.460 423 H HN 0.778 nan 8.280 nan 0.000 0.538 424 Q N 2.817 122.582 119.800 -0.059 0.000 1.906 424 Q HA -0.115 4.225 4.340 0.000 0.000 0.221 424 Q C 1.200 177.170 176.000 -0.051 0.000 1.021 424 Q CA 1.609 57.315 55.803 -0.162 0.000 0.880 424 Q CB -0.965 27.702 28.738 -0.119 0.000 0.966 424 Q HN 0.914 nan 8.270 nan 0.000 0.418 425 G N 1.030 109.824 108.800 -0.010 0.000 2.819 425 G HA2 0.287 4.247 3.960 0.000 0.000 0.272 425 G HA3 0.287 4.247 3.960 0.000 0.000 0.272 425 G C -0.268 174.663 174.900 0.053 0.000 0.701 425 G CA 0.222 45.329 45.100 0.011 0.000 2.095 425 G HN 0.090 nan 8.290 nan 0.000 0.577 426 L N -1.483 119.796 121.223 0.093 0.000 2.933 426 L HA 0.368 4.708 4.340 0.000 0.000 0.271 426 L C 0.689 177.645 176.870 0.144 0.000 1.071 426 L CA -1.131 53.783 54.840 0.124 0.000 0.938 426 L CB 1.267 43.427 42.059 0.169 0.000 1.534 426 L HN 0.115 nan 8.230 nan 0.000 0.396 427 K N 0.052 120.496 120.400 0.072 0.000 2.079 427 K HA 0.185 4.505 4.320 0.000 0.000 0.214 427 K C 0.520 177.026 176.600 -0.156 0.000 1.024 427 K CA 0.179 56.470 56.287 0.007 0.000 0.948 427 K CB 0.056 32.551 32.500 -0.009 0.000 0.830 427 K HN 0.317 nan 8.250 nan 0.000 0.452 428 K N 0.388 120.659 120.400 -0.215 0.000 3.336 428 K HA 0.122 4.442 4.320 0.000 0.000 0.260 428 K C 1.159 177.384 176.600 -0.626 0.000 1.053 428 K CA -0.002 56.038 56.287 -0.412 0.000 1.662 428 K CB -0.555 31.885 32.500 -0.100 0.000 2.392 428 K HN 0.062 nan 8.250 nan 0.000 0.748 429 W N -0.031 121.068 121.300 -0.335 0.000 2.240 429 W HA 0.456 5.116 4.660 0.000 0.000 0.576 429 W C -0.297 176.248 176.519 0.043 0.000 1.811 429 W CA -0.409 56.841 57.345 -0.159 0.000 1.962 429 W CB 0.053 29.421 29.460 -0.153 0.000 2.620 429 W HN -0.055 nan 8.180 nan 0.000 0.753 430 V N -0.282 119.933 119.914 0.502 0.000 2.969 430 V HA 0.114 4.234 4.120 0.000 0.000 0.304 430 V C -0.955 175.427 176.094 0.481 0.000 1.192 430 V CA -1.405 61.146 62.300 0.420 0.000 0.962 430 V CB 1.671 33.683 31.823 0.315 0.000 1.045 430 V HN 0.454 nan 8.190 nan 0.000 0.428 431 E N 2.009 122.417 120.200 0.348 0.000 2.029 431 E HA 0.254 4.604 4.350 0.000 0.000 0.276 431 E C 0.676 177.232 176.600 -0.073 0.000 1.163 431 E CA -0.117 56.224 56.400 -0.097 0.000 0.909 431 E CB 1.223 30.949 29.700 0.044 0.000 1.046 431 E HN 0.748 nan 8.360 nan 0.000 0.406 432 V N 1.474 121.273 119.914 -0.191 0.000 3.650 432 V HA 0.489 4.609 4.120 0.000 0.000 0.271 432 V C 0.528 176.645 176.094 0.039 0.000 1.281 432 V CA 0.597 62.846 62.300 -0.084 0.000 1.120 432 V CB 0.189 31.826 31.823 -0.310 0.000 0.856 432 V HN 0.526 nan 8.190 nan 0.000 0.443 433 G N 0.364 109.141 108.800 -0.038 0.000 2.429 433 G HA2 0.267 4.227 3.960 0.000 0.000 0.300 433 G HA3 0.267 4.227 3.960 0.000 0.000 0.300 433 G C -2.035 172.902 174.900 0.062 0.000 1.598 433 G CA -0.521 44.675 45.100 0.161 0.000 0.863 433 G HN 0.263 nan 8.290 nan 0.000 0.614 434 N N -0.255 118.525 118.700 0.133 0.000 2.361 434 N HA 0.780 5.520 4.740 0.000 0.000 0.302 434 N C -0.112 175.504 175.510 0.177 0.000 1.074 434 N CA 0.245 53.360 53.050 0.108 0.000 0.850 434 N CB 2.222 40.769 38.487 0.099 0.000 1.228 434 N HN 1.036 nan 8.380 nan 0.000 0.491 435 S N 1.176 116.966 115.700 0.150 0.000 2.656 435 S HA 0.908 5.378 4.470 0.000 0.000 0.273 435 S C -0.275 174.377 174.600 0.086 0.000 1.168 435 S CA -0.359 57.938 58.200 0.162 0.000 0.817 435 S CB 1.640 64.964 63.200 0.207 0.000 1.146 435 S HN 0.751 nan 8.310 nan 0.000 0.475 436 G N -0.742 108.078 108.800 0.034 0.000 2.578 436 G HA2 0.558 4.518 3.960 0.000 0.000 0.302 436 G HA3 0.558 4.518 3.960 0.000 0.000 0.302 436 G C -1.760 173.098 174.900 -0.071 0.000 1.243 436 G CA -0.033 45.067 45.100 -0.001 0.000 0.843 436 G HN 1.545 nan 8.290 nan 0.000 0.486 437 V N 1.129 121.016 119.914 -0.045 0.000 2.554 437 V HA 0.310 4.430 4.120 0.000 0.000 0.258 437 V C -0.173 175.968 176.094 0.078 0.000 0.919 437 V CA -0.599 61.675 62.300 -0.043 0.000 0.910 437 V CB -0.309 31.525 31.823 0.019 0.000 1.100 437 V HN 0.648 nan 8.190 nan 0.000 0.491 438 F N 1.949 121.983 119.950 0.140 0.000 2.068 438 F HA -0.234 4.293 4.527 0.000 0.000 0.455 438 F C 1.497 177.353 175.800 0.094 0.000 0.810 438 F CA 0.356 58.439 58.000 0.138 0.000 1.041 438 F CB 0.257 39.320 39.000 0.105 0.000 0.812 438 F HN 0.430 nan 8.300 nan 0.000 0.522 439 R N 6.230 126.917 120.500 0.312 0.000 2.643 439 R HA 0.033 4.373 4.340 0.000 0.000 0.270 439 R C -1.340 174.986 176.300 0.043 0.000 1.061 439 R CA -1.125 55.062 56.100 0.145 0.000 1.107 439 R CB 0.002 30.378 30.300 0.126 0.000 0.999 439 R HN 0.361 nan 8.270 nan 0.000 0.460 440 P HA -0.172 nan 4.420 nan 0.000 0.221 440 P C 0.278 177.477 177.300 -0.168 0.000 1.150 440 P CA 1.242 64.298 63.100 -0.074 0.000 0.800 440 P CB 0.161 31.829 31.700 -0.053 0.000 0.787 441 E N -0.593 119.436 120.200 -0.285 0.000 2.516 441 E HA -0.100 4.250 4.350 0.000 0.000 0.199 441 E C 1.854 178.152 176.600 -0.504 0.000 1.069 441 E CA 0.473 56.559 56.400 -0.524 0.000 0.876 441 E CB -0.580 28.399 29.700 -1.202 0.000 0.843 441 E HN 0.358 nan 8.360 nan 0.000 0.530 442 M N 0.286 119.734 119.600 -0.254 0.000 2.718 442 M HA 0.077 4.557 4.480 0.000 0.000 0.259 442 M C 1.804 178.076 176.300 -0.046 0.000 1.240 442 M CA 0.483 55.734 55.300 -0.080 0.000 1.210 442 M CB 0.267 32.865 32.600 -0.002 0.000 1.281 442 M HN 0.056 nan 8.290 nan 0.000 0.515 443 L N 0.610 121.789 121.223 -0.073 0.000 2.034 443 L HA -0.111 4.229 4.340 0.000 0.000 0.203 443 L C 2.382 179.165 176.870 -0.145 0.000 1.074 443 L CA 0.955 55.750 54.840 -0.074 0.000 0.748 443 L CB -0.967 41.070 42.059 -0.038 0.000 0.905 443 L HN 0.322 nan 8.230 nan 0.000 0.439 444 L N 0.335 121.396 121.223 -0.269 0.000 2.051 444 L HA -0.194 4.146 4.340 0.000 0.000 0.214 444 L C -0.196 176.319 176.870 -0.592 0.000 1.076 444 L CA 1.569 56.097 54.840 -0.519 0.000 0.758 444 L CB -2.048 39.518 42.059 -0.821 0.000 0.890 444 L HN 0.300 nan 8.230 nan 0.000 0.433 445 P HA -0.163 nan 4.420 nan 0.000 0.226 445 P C 1.588 179.041 177.300 0.254 0.000 1.153 445 P CA 1.459 64.570 63.100 0.017 0.000 0.777 445 P CB 0.017 31.875 31.700 0.263 0.000 0.794 446 M N -1.609 118.064 119.600 0.122 0.000 2.419 446 M HA 0.117 4.597 4.480 0.000 0.000 0.264 446 M C 1.452 177.654 176.300 -0.164 0.000 1.082 446 M CA 1.584 56.847 55.300 -0.061 0.000 1.119 446 M CB -0.512 32.025 32.600 -0.105 0.000 1.398 446 M HN 0.108 nan 8.290 nan 0.000 0.453 447 G N 0.839 109.563 108.800 -0.126 0.000 2.175 447 G HA2 -0.156 3.804 3.960 0.000 0.000 0.182 447 G HA3 -0.156 3.804 3.960 0.000 0.000 0.182 447 G C 0.003 174.826 174.900 -0.129 0.000 1.003 447 G CA -0.600 44.423 45.100 -0.129 0.000 0.666 447 G HN 0.301 nan 8.290 nan 0.000 0.506 448 L N 2.390 123.531 121.223 -0.136 0.000 2.467 448 L HA 0.357 4.697 4.340 0.000 0.000 0.270 448 L C -0.953 175.823 176.870 -0.156 0.000 1.205 448 L CA -1.588 53.178 54.840 -0.122 0.000 0.828 448 L CB 0.392 42.382 42.059 -0.114 0.000 1.101 448 L HN 0.041 nan 8.230 nan 0.000 0.479 449 P HA 0.053 nan 4.420 nan 0.000 0.272 449 P C -0.306 176.888 177.300 -0.177 0.000 1.223 449 P CA -0.274 62.725 63.100 -0.168 0.000 0.784 449 P CB 0.742 32.334 31.700 -0.179 0.000 0.923 450 E N 0.968 121.086 120.200 -0.137 0.000 2.268 450 E HA -0.138 4.212 4.350 0.000 0.000 0.195 450 E C 1.444 177.973 176.600 -0.118 0.000 0.995 450 E CA 0.750 57.081 56.400 -0.115 0.000 0.836 450 E CB -0.120 29.533 29.700 -0.079 0.000 0.763 450 E HN 0.538 nan 8.360 nan 0.000 0.491 451 N N 0.519 119.125 118.700 -0.157 0.000 2.467 451 N HA -0.045 4.696 4.740 0.000 0.000 0.184 451 N C 0.366 175.792 175.510 -0.140 0.000 1.106 451 N CA 0.225 53.167 53.050 -0.180 0.000 0.892 451 N CB 0.255 38.568 38.487 -0.289 0.000 0.969 451 N HN -0.100 nan 8.380 nan 0.000 0.454 452 V N 1.663 121.478 119.914 -0.164 0.000 2.481 452 V HA 0.377 4.497 4.120 0.000 0.000 0.286 452 V C 0.105 176.142 176.094 -0.096 0.000 1.042 452 V CA -0.615 61.584 62.300 -0.168 0.000 0.928 452 V CB 1.423 32.882 31.823 -0.606 0.000 0.986 452 V HN 0.463 nan 8.190 nan 0.000 0.462 453 S N 3.771 119.460 115.700 -0.019 0.000 2.536 453 S HA 0.806 5.276 4.470 0.000 0.000 0.287 453 S C -0.927 173.717 174.600 0.073 0.000 1.101 453 S CA -0.757 57.463 58.200 0.032 0.000 0.950 453 S CB 1.861 65.089 63.200 0.046 0.000 1.056 453 S HN 1.038 nan 8.310 nan 0.000 0.481 454 V N 3.681 123.670 119.914 0.126 0.000 2.656 454 V HA 0.804 4.924 4.120 0.000 0.000 0.307 454 V C -0.670 175.479 176.094 0.091 0.000 1.051 454 V CA -1.110 61.288 62.300 0.162 0.000 0.893 454 V CB 1.112 33.105 31.823 0.284 0.000 0.999 454 V HN 1.091 nan 8.190 nan 0.000 0.426 455 I N 4.049 124.646 120.570 0.045 0.000 2.750 455 I HA 1.064 5.234 4.170 0.000 0.000 0.308 455 I C -0.158 175.928 176.117 -0.051 0.000 1.016 455 I CA -0.670 60.606 61.300 -0.039 0.000 1.098 455 I CB 1.921 39.957 38.000 0.059 0.000 1.279 455 I HN 0.985 nan 8.210 nan 0.000 0.454 456 A N 3.189 125.933 122.820 -0.125 0.000 2.610 456 A HA 0.822 5.142 4.320 0.000 0.000 0.291 456 A C -2.005 175.691 177.584 0.188 0.000 1.086 456 A CA -0.546 51.488 52.037 -0.004 0.000 0.677 456 A CB 1.256 20.051 19.000 -0.340 0.000 1.278 456 A HN 1.149 nan 8.150 nan 0.000 0.414 457 W N -0.054 121.210 121.300 -0.059 0.000 3.074 457 W HA 0.797 5.457 4.660 0.000 0.000 0.332 457 W C -0.294 176.216 176.519 -0.015 0.000 1.253 457 W CA -0.358 56.965 57.345 -0.038 0.000 1.180 457 W CB 0.845 30.269 29.460 -0.060 0.000 1.445 457 W HN 1.614 nan 8.180 nan 0.000 0.573 458 G N 1.065 109.908 108.800 0.072 0.000 2.646 458 G HA2 0.805 4.765 3.960 0.000 0.000 0.291 458 G HA3 0.805 4.765 3.960 0.000 0.000 0.291 458 G C -2.079 172.903 174.900 0.137 0.000 1.445 458 G CA -0.456 44.620 45.100 -0.040 0.000 0.814 458 G HN 1.377 nan 8.290 nan 0.000 0.495 459 L N -1.803 119.486 121.223 0.110 0.000 2.933 459 L HA 0.923 5.263 4.340 0.000 0.000 0.271 459 L C 0.002 176.917 176.870 0.074 0.000 1.071 459 L CA -1.304 53.622 54.840 0.142 0.000 0.938 459 L CB 1.067 43.280 42.059 0.257 0.000 1.534 459 L HN 0.960 nan 8.230 nan 0.000 0.396 460 S N 0.009 115.729 115.700 0.034 0.000 2.489 460 S HA 0.517 4.987 4.470 0.000 0.000 0.291 460 S C 0.732 175.290 174.600 -0.070 0.000 1.151 460 S CA -0.753 57.438 58.200 -0.016 0.000 1.082 460 S CB 1.330 64.424 63.200 -0.176 0.000 1.019 460 S HN 0.778 nan 8.310 nan 0.000 0.492 461 L N 1.646 122.828 121.223 -0.070 0.000 2.191 461 L HA -0.074 4.266 4.340 0.000 0.000 0.212 461 L C 2.265 179.106 176.870 -0.049 0.000 1.103 461 L CA 1.837 56.589 54.840 -0.147 0.000 0.769 461 L CB -1.165 40.853 42.059 -0.068 0.000 0.908 461 L HN 0.824 nan 8.230 nan 0.000 0.438 462 E N -0.111 120.080 120.200 -0.013 0.000 2.006 462 E HA -0.218 4.132 4.350 0.000 0.000 0.192 462 E C 2.074 178.677 176.600 0.006 0.000 0.993 462 E CA 0.682 57.084 56.400 0.002 0.000 0.808 462 E CB -0.488 29.192 29.700 -0.033 0.000 0.764 462 E HN 0.434 nan 8.360 nan 0.000 0.449 463 R N 0.812 121.297 120.500 -0.025 0.000 2.162 463 R HA -0.180 4.160 4.340 0.000 0.000 0.245 463 R C -0.045 176.291 176.300 0.060 0.000 1.129 463 R CA 2.639 58.748 56.100 0.015 0.000 0.940 463 R CB -1.525 28.791 30.300 0.026 0.000 0.875 463 R HN 0.278 nan 8.270 nan 0.000 0.437 464 P HA -0.093 nan 4.420 nan 0.000 0.215 464 P C 1.145 178.506 177.300 0.102 0.000 1.157 464 P CA 1.520 64.703 63.100 0.139 0.000 0.859 464 P CB -0.183 31.673 31.700 0.259 0.000 0.786 465 T N 0.233 114.850 114.554 0.106 0.000 2.685 465 T HA -0.176 4.174 4.350 0.000 0.000 0.268 465 T C 2.005 176.806 174.700 0.169 0.000 1.034 465 T CA 1.939 64.115 62.100 0.126 0.000 1.149 465 T CB -0.678 68.287 68.868 0.163 0.000 0.860 465 T HN 0.092 nan 8.240 nan 0.000 0.449 466 M N 0.158 119.831 119.600 0.121 0.000 2.077 466 M HA -0.020 4.460 4.480 0.000 0.000 0.261 466 M C 2.212 178.562 176.300 0.084 0.000 1.070 466 M CA 1.490 56.854 55.300 0.107 0.000 1.125 466 M CB -0.430 32.206 32.600 0.060 0.000 1.339 466 M HN 0.174 nan 8.290 nan 0.000 0.409 467 I N 0.002 120.593 120.570 0.036 0.000 2.286 467 I HA -0.215 3.955 4.170 0.000 0.000 0.248 467 I C 1.560 177.659 176.117 -0.030 0.000 1.115 467 I CA 1.441 62.723 61.300 -0.030 0.000 1.392 467 I CB -0.932 37.001 38.000 -0.112 0.000 1.065 467 I HN 0.215 nan 8.210 nan 0.000 0.418 468 K N -0.577 119.813 120.400 -0.018 0.000 2.596 468 K HA 0.112 4.432 4.320 0.000 0.000 0.211 468 K C 0.402 176.957 176.600 -0.075 0.000 1.046 468 K CA 0.173 56.413 56.287 -0.077 0.000 1.202 468 K CB -0.201 32.219 32.500 -0.134 0.000 0.925 468 K HN 0.304 nan 8.250 nan 0.000 0.486 469 Y N -2.613 117.689 120.300 0.003 0.000 2.861 469 Y HA 0.103 4.653 4.550 0.000 0.000 0.284 469 Y C 1.286 177.181 175.900 -0.008 0.000 1.006 469 Y CA -0.161 57.941 58.100 0.003 0.000 1.245 469 Y CB 1.666 40.136 38.460 0.016 0.000 1.415 469 Y HN 0.233 nan 8.280 nan 0.000 0.586 470 G N 1.740 110.622 108.800 0.137 0.000 2.347 470 G HA2 -0.344 3.616 3.960 0.000 0.000 0.247 470 G HA3 -0.344 3.616 3.960 0.000 0.000 0.247 470 G C 0.435 175.359 174.900 0.039 0.000 1.037 470 G CA 0.485 45.622 45.100 0.062 0.000 0.622 470 G HN 0.257 nan 8.290 nan 0.000 0.521 471 I N 0.344 120.945 120.570 0.051 0.000 3.427 471 I HA 0.166 4.336 4.170 0.000 0.000 0.272 471 I C 1.487 177.619 176.117 0.025 0.000 1.285 471 I CA 1.494 62.810 61.300 0.026 0.000 1.300 471 I CB 0.602 38.619 38.000 0.029 0.000 1.378 471 I HN 0.450 nan 8.210 nan 0.000 0.634 472 N N 0.485 119.193 118.700 0.014 0.000 2.919 472 N HA 0.055 4.795 4.740 0.000 0.000 0.263 472 N C -0.343 175.168 175.510 0.002 0.000 0.913 472 N CA -0.346 52.709 53.050 0.009 0.000 1.085 472 N CB 0.561 39.051 38.487 0.004 0.000 1.553 472 N HN 0.505 nan 8.380 nan 0.000 0.932 473 N N 2.503 121.201 118.700 -0.003 0.000 2.400 473 N HA 0.094 4.834 4.740 0.000 0.000 0.267 473 N C 0.338 175.852 175.510 0.007 0.000 1.208 473 N CA 0.177 53.222 53.050 -0.008 0.000 0.951 473 N CB 0.839 39.321 38.487 -0.008 0.000 1.227 473 N HN 0.393 nan 8.380 nan 0.000 0.488 474 I N 0.311 120.888 120.570 0.011 0.000 3.111 474 I HA 0.019 4.189 4.170 0.000 0.000 0.272 474 I C 2.030 178.178 176.117 0.052 0.000 1.268 474 I CA 0.450 61.773 61.300 0.039 0.000 1.467 474 I CB -0.249 37.778 38.000 0.045 0.000 1.087 474 I HN 0.203 nan 8.210 nan 0.000 0.467 475 R N 1.438 121.960 120.500 0.036 0.000 2.339 475 R HA -0.022 4.318 4.340 0.000 0.000 0.199 475 R C 1.400 177.733 176.300 0.055 0.000 1.018 475 R CA 0.471 56.603 56.100 0.053 0.000 1.036 475 R CB -0.333 29.989 30.300 0.037 0.000 0.899 475 R HN 0.524 nan 8.270 nan 0.000 0.473 476 E N 0.326 120.549 120.200 0.038 0.000 2.476 476 E HA -0.053 4.297 4.350 0.000 0.000 0.191 476 E C 0.130 176.748 176.600 0.030 0.000 1.064 476 E CA 0.294 56.708 56.400 0.023 0.000 0.866 476 E CB 0.258 29.957 29.700 -0.002 0.000 0.952 476 E HN 0.154 nan 8.360 nan 0.000 0.492 477 L N -4.428 116.841 121.223 0.077 0.000 4.368 477 L HA 0.220 4.560 4.340 0.000 0.000 0.430 477 L C -0.312 176.729 176.870 0.285 0.000 1.098 477 L CA -0.219 54.697 54.840 0.126 0.000 1.557 477 L CB 0.030 42.108 42.059 0.032 0.000 1.638 477 L HN -0.179 nan 8.230 nan 0.000 0.622 478 V N 1.984 122.011 119.914 0.187 0.000 2.180 478 V HA 0.927 5.047 4.120 0.000 0.000 0.265 478 V C 0.816 176.990 176.094 0.135 0.000 1.214 478 V CA 0.259 62.650 62.300 0.151 0.000 1.130 478 V CB -0.313 31.580 31.823 0.116 0.000 1.266 478 V HN 0.710 nan 8.190 nan 0.000 0.473 479 G N 1.688 110.582 108.800 0.157 0.000 2.361 479 G HA2 0.050 4.010 3.960 0.000 0.000 0.305 479 G HA3 0.050 4.010 3.960 0.000 0.000 0.305 479 G C 0.176 175.229 174.900 0.254 0.000 1.367 479 G CA -0.195 45.004 45.100 0.165 0.000 0.951 479 G HN 0.687 nan 8.290 nan 0.000 0.615 480 H N -0.613 118.498 119.070 0.068 0.000 2.518 480 H HA 0.083 4.639 4.556 0.000 0.000 0.292 480 H C 1.553 176.912 175.328 0.051 0.000 1.068 480 H CA 0.971 57.056 56.048 0.061 0.000 1.275 480 H CB 0.190 29.984 29.762 0.053 0.000 1.375 480 H HN 0.172 nan 8.280 nan 0.000 0.563 481 K N 1.736 122.234 120.400 0.164 0.000 2.444 481 K HA 0.105 4.425 4.320 0.000 0.000 0.193 481 K C 0.507 177.134 176.600 0.045 0.000 1.024 481 K CA -0.093 56.201 56.287 0.012 0.000 1.077 481 K CB 0.268 32.767 32.500 -0.003 0.000 0.833 481 K HN 0.220 nan 8.250 nan 0.000 0.517 482 V N 3.053 123.022 119.914 0.092 0.000 2.694 482 V HA -0.060 4.060 4.120 0.000 0.000 0.306 482 V C 0.330 176.433 176.094 0.014 0.000 1.054 482 V CA -0.120 62.220 62.300 0.066 0.000 1.161 482 V CB 0.289 32.179 31.823 0.111 0.000 0.916 482 V HN 0.266 nan 8.190 nan 0.000 0.490 483 N N 6.487 125.174 118.700 -0.023 0.000 2.605 483 N HA 0.126 4.866 4.740 0.000 0.000 0.258 483 N C 1.040 176.497 175.510 -0.088 0.000 1.156 483 N CA 0.013 53.027 53.050 -0.060 0.000 1.008 483 N CB 0.360 38.804 38.487 -0.071 0.000 1.354 483 N HN 0.815 nan 8.380 nan 0.000 0.509 484 L N 1.266 122.445 121.223 -0.073 0.000 2.151 484 L HA -0.273 4.067 4.340 0.000 0.000 0.215 484 L C 2.156 178.901 176.870 -0.209 0.000 1.084 484 L CA 1.356 56.162 54.840 -0.057 0.000 0.764 484 L CB -0.347 41.716 42.059 0.007 0.000 0.891 484 L HN 0.502 nan 8.230 nan 0.000 0.435 485 Q N 0.051 119.643 119.800 -0.346 0.000 2.181 485 Q HA -0.234 4.106 4.340 0.000 0.000 0.205 485 Q C 2.145 178.012 176.000 -0.222 0.000 0.980 485 Q CA 1.684 57.237 55.803 -0.416 0.000 0.862 485 Q CB -0.250 28.308 28.738 -0.300 0.000 0.905 485 Q HN 0.415 nan 8.270 nan 0.000 0.429 486 M N -1.028 118.471 119.600 -0.168 0.000 2.229 486 M HA -0.118 4.362 4.480 0.000 0.000 0.264 486 M C 1.532 177.727 176.300 -0.176 0.000 1.063 486 M CA 1.080 56.286 55.300 -0.157 0.000 1.114 486 M CB -0.010 32.502 32.600 -0.148 0.000 1.387 486 M HN 0.184 nan 8.290 nan 0.000 0.420 487 V N 0.331 120.157 119.914 -0.146 0.000 2.307 487 V HA -0.281 3.839 4.120 0.000 0.000 0.245 487 V C 2.111 178.083 176.094 -0.204 0.000 1.045 487 V CA 1.659 63.858 62.300 -0.168 0.000 1.024 487 V CB -1.008 30.753 31.823 -0.103 0.000 0.651 487 V HN 0.387 nan 8.190 nan 0.000 0.449 488 Y N 0.980 120.964 120.300 -0.526 0.000 2.151 488 Y HA -0.236 4.314 4.550 0.000 0.000 0.284 488 Y C 2.428 178.025 175.900 -0.506 0.000 1.166 488 Y CA 1.520 59.071 58.100 -0.915 0.000 1.163 488 Y CB -0.682 37.477 38.460 -0.502 0.000 0.974 488 Y HN 0.399 nan 8.280 nan 0.000 0.511 489 D N -0.619 119.707 120.400 -0.123 0.000 2.333 489 D HA -0.005 4.635 4.640 0.000 0.000 0.208 489 D C 0.667 176.901 176.300 -0.111 0.000 0.984 489 D CA 0.665 54.608 54.000 -0.095 0.000 0.873 489 D CB -0.355 40.391 40.800 -0.090 0.000 0.935 489 D HN 0.262 nan 8.370 nan 0.000 0.521 490 S N 2.540 118.140 115.700 -0.167 0.000 2.544 490 S HA 0.122 4.593 4.470 0.000 0.000 0.290 490 S C -1.629 172.936 174.600 -0.059 0.000 1.276 490 S CA -0.961 57.112 58.200 -0.212 0.000 1.075 490 S CB 1.287 64.290 63.200 -0.328 0.000 0.849 490 S HN 0.011 nan 8.310 nan 0.000 0.494 491 P HA 0.422 nan 4.420 nan 0.000 0.342 491 P C -0.782 176.621 177.300 0.172 0.000 1.369 491 P CA -0.511 62.648 63.100 0.098 0.000 0.800 491 P CB 0.112 31.876 31.700 0.106 0.000 1.884 492 L N -1.432 119.878 121.223 0.145 0.000 2.370 492 L HA 0.552 4.892 4.340 0.000 0.000 0.266 492 L C -0.276 176.636 176.870 0.070 0.000 1.002 492 L CA -1.219 53.690 54.840 0.115 0.000 0.818 492 L CB 0.468 42.564 42.059 0.063 0.000 1.325 492 L HN 0.393 nan 8.230 nan 0.000 0.418 493 C N 0.157 119.455 119.300 -0.003 0.000 2.273 493 C HA 0.721 5.181 4.460 0.000 0.000 0.328 493 C C 0.603 175.543 174.990 -0.084 0.000 1.275 493 C CA -0.732 58.231 59.018 -0.093 0.000 1.704 493 C CB 0.167 27.755 27.740 -0.254 0.000 2.326 493 C HN 0.881 nan 8.230 nan 0.000 0.517 494 R N 2.426 122.883 120.500 -0.071 0.000 2.935 494 R HA 0.145 4.485 4.340 0.000 0.000 0.354 494 R C 1.147 177.396 176.300 -0.084 0.000 1.206 494 R CA -0.407 55.650 56.100 -0.071 0.000 1.082 494 R CB 0.270 30.543 30.300 -0.045 0.000 1.431 494 R HN 0.876 nan 8.270 nan 0.000 0.582 495 L N -1.460 119.697 121.223 -0.111 0.000 2.189 495 L HA -0.069 4.271 4.340 0.000 0.000 0.214 495 L C 0.944 177.751 176.870 -0.105 0.000 1.097 495 L CA 1.253 56.030 54.840 -0.104 0.000 0.764 495 L CB -0.925 41.058 42.059 -0.127 0.000 0.900 495 L HN 0.063 nan 8.230 nan 0.000 0.436 496 D N 0.000 120.321 120.400 -0.132 0.000 6.856 496 D HA 0.000 4.640 4.640 0.000 0.000 0.175 496 D CA 0.000 53.920 54.000 -0.134 0.000 0.868 496 D CB 0.000 40.717 40.800 -0.138 0.000 0.688 496 D HN 0.000 nan 8.370 nan 0.000 0.683