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 1hg4_1_E DATA FIRST_RESID 238 DATA SEQUENCE FSIERIIEAE QRAETQCGDR ALTFLRVGPY STVQPDYKGA VSALCQVVNK DATA SEQUENCE QLFQMVEYAR MMPHFAQVPL DDQVILLKAA WIELLIANVA WCSIVSLXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXQPQQLFLN QSFSYHRNSA IKAGVSAIFD DATA SEQUENCE RILSELSVKM KRLNLDRREL SCLKAIILYN PDIRGIKSRA EIEMCREKVY DATA SEQUENCE ACLDEHCRLE HPGDDGRFAQ LLLRLPALRS ISLKCQDHLF LFRITSDRPL DATA SEQUENCE EELFLEQLEA PPPPG 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 238 F HA 0.000 nan 4.527 nan 0.000 0.279 238 F C 0.000 175.830 175.800 0.049 0.000 0.967 238 F CA 0.000 58.037 58.000 0.061 0.000 1.383 238 F CB 0.000 39.044 39.000 0.073 0.000 1.145 239 S N 3.662 119.588 115.700 0.378 0.000 2.625 239 S HA 0.625 5.095 4.470 0.000 0.000 0.271 239 S C 1.031 175.745 174.600 0.190 0.000 1.161 239 S CA -0.859 57.492 58.200 0.252 0.000 0.820 239 S CB 1.484 64.775 63.200 0.153 0.000 1.137 239 S HN 0.306 nan 8.310 nan 0.000 0.470 240 I N 0.914 121.568 120.570 0.141 0.000 2.185 240 I HA -0.234 3.936 4.170 0.000 0.000 0.246 240 I C 2.308 178.460 176.117 0.057 0.000 1.088 240 I CA 1.749 63.099 61.300 0.083 0.000 1.347 240 I CB -0.624 37.396 38.000 0.033 0.000 1.041 240 I HN 0.665 nan 8.210 nan 0.000 0.415 241 E N 0.510 120.748 120.200 0.063 0.000 2.160 241 E HA -0.235 4.115 4.350 0.000 0.000 0.195 241 E C 2.169 178.788 176.600 0.032 0.000 0.991 241 E CA 0.985 57.411 56.400 0.044 0.000 0.810 241 E CB -0.253 29.477 29.700 0.050 0.000 0.742 241 E HN 0.239 nan 8.360 nan 0.000 0.466 242 R N 0.118 120.642 120.500 0.040 0.000 2.115 242 R HA 0.111 4.451 4.340 0.000 0.000 0.226 242 R C 1.867 178.156 176.300 -0.019 0.000 1.100 242 R CA 0.831 56.932 56.100 0.003 0.000 0.980 242 R CB -0.156 30.140 30.300 -0.007 0.000 0.875 242 R HN 0.229 nan 8.270 nan 0.000 0.445 243 I N -0.429 120.148 120.570 0.011 0.000 2.480 243 I HA -0.149 4.021 4.170 0.000 0.000 0.251 243 I C 1.584 177.725 176.117 0.039 0.000 1.124 243 I CA 0.365 61.677 61.300 0.021 0.000 1.444 243 I CB -0.113 37.925 38.000 0.064 0.000 1.098 243 I HN 0.086 nan 8.210 nan 0.000 0.428 244 I N 1.073 121.652 120.570 0.014 0.000 2.226 244 I HA -0.275 3.895 4.170 0.000 0.000 0.245 244 I C 2.508 178.627 176.117 0.003 0.000 1.100 244 I CA 1.627 62.922 61.300 -0.008 0.000 1.374 244 I CB -0.892 37.097 38.000 -0.018 0.000 1.057 244 I HN 0.346 nan 8.210 nan 0.000 0.413 245 E N 0.735 120.939 120.200 0.007 0.000 2.118 245 E HA -0.226 4.124 4.350 0.000 0.000 0.195 245 E C 2.275 178.884 176.600 0.015 0.000 0.992 245 E CA 1.445 57.849 56.400 0.006 0.000 0.804 245 E CB 0.086 29.786 29.700 0.000 0.000 0.741 245 E HN 0.460 nan 8.360 nan 0.000 0.458 246 A N 0.974 123.810 122.820 0.026 0.000 1.877 246 A HA -0.242 4.078 4.320 0.000 0.000 0.216 246 A C 1.933 179.607 177.584 0.150 0.000 1.186 246 A CA 1.721 53.793 52.037 0.058 0.000 0.620 246 A CB -0.523 18.480 19.000 0.005 0.000 0.822 246 A HN 0.295 nan 8.150 nan 0.000 0.443 247 E N -0.463 119.825 120.200 0.147 0.000 2.023 247 E HA -0.252 4.098 4.350 0.000 0.000 0.196 247 E C 2.371 178.956 176.600 -0.025 0.000 1.003 247 E CA 1.565 57.961 56.400 -0.007 0.000 0.809 247 E CB -0.250 29.369 29.700 -0.133 0.000 0.755 247 E HN 0.718 nan 8.360 nan 0.000 0.449 248 Q N 0.367 120.158 119.800 -0.016 0.000 2.061 248 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 248 Q C 2.279 178.283 176.000 0.008 0.000 0.984 248 Q CA 1.413 57.211 55.803 -0.010 0.000 0.846 248 Q CB -0.122 28.613 28.738 -0.006 0.000 0.902 248 Q HN 0.182 nan 8.270 nan 0.000 0.421 249 R N 0.040 120.550 120.500 0.016 0.000 2.081 249 R HA -0.083 4.257 4.340 0.000 0.000 0.235 249 R C 2.280 178.600 176.300 0.032 0.000 1.131 249 R CA 1.097 57.210 56.100 0.022 0.000 0.960 249 R CB -0.388 29.922 30.300 0.017 0.000 0.856 249 R HN 0.205 nan 8.270 nan 0.000 0.436 250 A N 1.392 124.237 122.820 0.040 0.000 1.972 250 A HA -0.217 4.103 4.320 0.000 0.000 0.219 250 A C 2.021 179.636 177.584 0.052 0.000 1.169 250 A CA 1.527 53.597 52.037 0.054 0.000 0.635 250 A CB -0.381 18.664 19.000 0.075 0.000 0.810 250 A HN 0.466 nan 8.150 nan 0.000 0.446 251 E N -0.218 119.997 120.200 0.025 0.000 2.274 251 E HA -0.131 4.219 4.350 0.000 0.000 0.194 251 E C 1.660 178.278 176.600 0.031 0.000 0.996 251 E CA 1.602 58.014 56.400 0.021 0.000 0.840 251 E CB -0.046 29.653 29.700 -0.002 0.000 0.772 251 E HN 0.685 nan 8.360 nan 0.000 0.491 252 T N -2.835 111.738 114.554 0.032 0.000 2.971 252 T HA 0.116 4.466 4.350 0.000 0.000 0.252 252 T C 1.480 176.200 174.700 0.033 0.000 1.022 252 T CA -0.403 61.715 62.100 0.029 0.000 0.980 252 T CB 0.415 69.297 68.868 0.023 0.000 1.044 252 T HN -0.040 nan 8.240 nan 0.000 0.501 253 Q N 0.147 119.974 119.800 0.045 0.000 2.360 253 Q HA 0.308 4.648 4.340 0.000 0.000 0.202 253 Q C 1.623 177.665 176.000 0.069 0.000 0.915 253 Q CA 0.158 55.991 55.803 0.049 0.000 0.943 253 Q CB -0.343 28.424 28.738 0.047 0.000 1.064 253 Q HN 0.597 nan 8.270 nan 0.000 0.511 254 C N -0.096 119.259 119.300 0.091 0.000 2.696 254 C HA 0.362 4.822 4.460 0.000 0.000 0.264 254 C C 1.725 176.706 174.990 -0.015 0.000 1.288 254 C CA 0.216 59.303 59.018 0.115 0.000 1.717 254 C CB -0.887 27.014 27.740 0.269 0.000 1.893 254 C HN 0.716 nan 8.230 nan 0.000 0.577 255 G N 1.711 110.507 108.800 -0.007 0.000 2.622 255 G HA2 -0.298 3.662 3.960 0.000 0.000 0.307 255 G HA3 -0.298 3.662 3.960 0.000 0.000 0.307 255 G C 0.216 175.075 174.900 -0.067 0.000 1.226 255 G CA 0.860 45.937 45.100 -0.037 0.000 0.997 255 G HN 0.410 nan 8.290 nan 0.000 0.551 256 D N 1.672 122.010 120.400 -0.102 0.000 2.363 256 D HA 0.146 4.786 4.640 0.000 0.000 0.214 256 D C 1.360 177.538 176.300 -0.202 0.000 1.093 256 D CA -0.024 53.908 54.000 -0.114 0.000 0.837 256 D CB 0.154 40.906 40.800 -0.081 0.000 0.948 256 D HN 0.386 nan 8.370 nan 0.000 0.507 257 R N 0.843 121.136 120.500 -0.345 0.000 2.698 257 R HA 0.361 4.701 4.340 0.000 0.000 0.266 257 R C 0.124 176.027 176.300 -0.661 0.000 1.026 257 R CA 0.376 56.068 56.100 -0.680 0.000 1.102 257 R CB 0.575 30.127 30.300 -1.247 0.000 0.978 257 R HN -0.038 nan 8.270 nan 0.000 0.436 258 A N 2.019 124.526 122.820 -0.522 0.000 2.604 258 A HA 0.370 4.690 4.320 0.000 0.000 0.295 258 A C -1.767 175.886 177.584 0.115 0.000 1.067 258 A CA -0.770 51.201 52.037 -0.110 0.000 0.683 258 A CB 1.609 20.575 19.000 -0.057 0.000 1.281 258 A HN 0.449 nan 8.150 nan 0.000 0.407 259 L N 2.631 123.999 121.223 0.241 0.000 2.261 259 L HA 0.536 4.876 4.340 0.000 0.000 0.289 259 L C 0.681 177.606 176.870 0.091 0.000 1.059 259 L CA 0.333 55.282 54.840 0.183 0.000 0.816 259 L CB 0.413 42.559 42.059 0.144 0.000 1.191 259 L HN 0.774 nan 8.230 nan 0.000 0.431 260 T N 2.167 116.760 114.554 0.065 0.000 3.945 260 T HA 0.084 4.434 4.350 0.000 0.000 0.306 260 T C 0.811 175.559 174.700 0.080 0.000 1.475 260 T CA -0.313 61.817 62.100 0.050 0.000 1.177 260 T CB -0.732 68.150 68.868 0.023 0.000 1.272 260 T HN 0.509 nan 8.240 nan 0.000 0.930 261 F N 2.070 121.951 119.950 -0.115 0.000 2.446 261 F HA 0.461 4.988 4.527 0.000 0.000 0.292 261 F C 0.015 175.754 175.800 -0.101 0.000 1.096 261 F CA -0.748 57.155 58.000 -0.161 0.000 1.438 261 F CB 0.087 38.910 39.000 -0.294 0.000 1.107 261 F HN 0.279 nan 8.300 nan 0.000 0.546 262 L N 1.256 122.404 121.223 -0.125 0.000 2.309 262 L HA 0.737 5.077 4.340 0.000 0.000 0.282 262 L C 0.192 177.001 176.870 -0.100 0.000 1.036 262 L CA 0.011 54.741 54.840 -0.183 0.000 0.806 262 L CB 1.288 43.312 42.059 -0.058 0.000 1.220 262 L HN 0.080 nan 8.230 nan 0.000 0.429 263 R N 1.383 121.817 120.500 -0.111 0.000 2.634 263 R HA 0.600 4.940 4.340 0.000 0.000 0.263 263 R C -0.089 176.176 176.300 -0.058 0.000 1.060 263 R CA -0.096 55.965 56.100 -0.065 0.000 0.898 263 R CB 0.163 30.427 30.300 -0.060 0.000 1.253 263 R HN 0.294 nan 8.270 nan 0.000 0.461 264 V N 1.242 121.133 119.914 -0.038 0.000 2.231 264 V HA 0.386 4.506 4.120 0.000 0.000 0.240 264 V C 1.749 177.816 176.094 -0.045 0.000 1.039 264 V CA 1.996 64.276 62.300 -0.034 0.000 0.998 264 V CB -1.075 30.733 31.823 -0.025 0.000 0.639 264 V HN 2.364 nan 8.190 nan 0.000 0.451 265 G N 0.540 109.306 108.800 -0.057 0.000 2.785 265 G HA2 -0.152 3.808 3.960 0.000 0.000 0.685 265 G HA3 -0.152 3.808 3.960 0.000 0.000 0.685 265 G C -1.166 173.642 174.900 -0.153 0.000 1.480 265 G CA -0.113 44.940 45.100 -0.079 0.000 0.915 265 G HN 0.353 nan 8.290 nan 0.000 0.576 266 P HA -0.139 nan 4.420 nan 0.000 0.220 266 P C 0.596 177.399 177.300 -0.829 0.000 1.144 266 P CA 1.872 64.608 63.100 -0.605 0.000 0.800 266 P CB -0.038 31.168 31.700 -0.825 0.000 0.772 267 Y N -1.162 119.136 120.300 -0.003 0.000 2.696 267 Y HA 0.342 4.892 4.550 0.000 0.000 0.260 267 Y C 1.385 177.288 175.900 0.006 0.000 1.165 267 Y CA -0.578 57.523 58.100 0.002 0.000 1.189 267 Y CB -0.156 38.304 38.460 -0.000 0.000 1.180 267 Y HN -0.173 nan 8.280 nan 0.000 0.538 268 S N 0.106 115.834 115.700 0.048 0.000 2.600 268 S HA 0.125 4.595 4.470 0.000 0.000 0.265 268 S C 0.903 175.544 174.600 0.068 0.000 1.325 268 S CA -0.049 58.183 58.200 0.054 0.000 1.002 268 S CB 0.531 63.741 63.200 0.017 0.000 0.921 268 S HN 0.252 nan 8.310 nan 0.000 0.554 269 T N 2.433 117.045 114.554 0.096 0.000 3.389 269 T HA 0.352 4.702 4.350 0.000 0.000 0.238 269 T C -0.803 173.935 174.700 0.064 0.000 1.178 269 T CA -0.131 62.032 62.100 0.105 0.000 1.117 269 T CB -0.521 68.447 68.868 0.167 0.000 1.177 269 T HN 0.261 nan 8.240 nan 0.000 0.653 270 V N 2.381 122.311 119.914 0.027 0.000 2.525 270 V HA 0.313 4.433 4.120 0.000 0.000 0.299 270 V C -0.248 175.865 176.094 0.032 0.000 1.034 270 V CA -1.251 61.046 62.300 -0.004 0.000 0.863 270 V CB 1.967 33.775 31.823 -0.025 0.000 0.999 270 V HN 0.374 nan 8.190 nan 0.000 0.423 271 Q N 6.340 126.179 119.800 0.066 0.000 2.361 271 Q HA 0.119 4.459 4.340 0.000 0.000 0.276 271 Q C -1.336 174.707 176.000 0.072 0.000 1.022 271 Q CA -1.721 54.132 55.803 0.084 0.000 0.898 271 Q CB 0.515 29.337 28.738 0.139 0.000 1.246 271 Q HN 0.430 nan 8.270 nan 0.000 0.410 272 P HA -0.216 nan 4.420 nan 0.000 0.217 272 P C 0.133 177.410 177.300 -0.038 0.000 1.148 272 P CA 1.282 64.376 63.100 -0.010 0.000 0.834 272 P CB 0.418 32.104 31.700 -0.023 0.000 0.783 273 D N -1.596 118.759 120.400 -0.075 0.000 2.269 273 D HA -0.104 4.536 4.640 0.000 0.000 0.208 273 D C 1.317 177.413 176.300 -0.340 0.000 0.963 273 D CA 1.063 54.925 54.000 -0.231 0.000 0.864 273 D CB -0.449 40.144 40.800 -0.345 0.000 0.936 273 D HN 0.355 nan 8.370 nan 0.000 0.505 274 Y N 0.141 120.420 120.300 -0.035 0.000 2.481 274 Y HA 0.229 4.779 4.550 0.000 0.000 0.247 274 Y C 1.891 177.769 175.900 -0.036 0.000 1.151 274 Y CA -0.327 57.750 58.100 -0.038 0.000 1.238 274 Y CB 0.446 38.869 38.460 -0.061 0.000 1.179 274 Y HN -0.208 nan 8.280 nan 0.000 0.524 275 K N 0.213 120.662 120.400 0.080 0.000 2.074 275 K HA -0.169 4.151 4.320 0.000 0.000 0.209 275 K C 2.360 178.984 176.600 0.039 0.000 1.048 275 K CA 1.483 57.794 56.287 0.039 0.000 0.926 275 K CB -0.585 31.917 32.500 0.004 0.000 0.713 275 K HN 0.471 nan 8.250 nan 0.000 0.444 276 G N 1.275 110.092 108.800 0.029 0.000 2.459 276 G HA2 -0.311 3.649 3.960 0.000 0.000 0.217 276 G HA3 -0.311 3.649 3.960 0.000 0.000 0.217 276 G C 1.647 176.591 174.900 0.074 0.000 1.183 276 G CA 1.207 46.327 45.100 0.034 0.000 0.776 276 G HN 0.386 nan 8.290 nan 0.000 0.552 277 A N 0.004 122.887 122.820 0.105 0.000 1.883 277 A HA 0.013 4.333 4.320 0.000 0.000 0.217 277 A C 2.633 180.321 177.584 0.172 0.000 1.186 277 A CA 2.121 54.258 52.037 0.166 0.000 0.624 277 A CB -0.801 18.334 19.000 0.225 0.000 0.822 277 A HN 0.314 nan 8.150 nan 0.000 0.444 278 V N 1.020 121.001 119.914 0.111 0.000 2.407 278 V HA -0.234 3.886 4.120 0.000 0.000 0.248 278 V C 2.960 179.096 176.094 0.069 0.000 1.055 278 V CA 2.345 64.681 62.300 0.060 0.000 1.049 278 V CB -0.913 30.901 31.823 -0.016 0.000 0.662 278 V HN 0.828 nan 8.190 nan 0.000 0.455 279 S N 0.876 116.610 115.700 0.057 0.000 2.423 279 S HA -0.073 4.397 4.470 0.000 0.000 0.231 279 S C 2.023 176.656 174.600 0.054 0.000 1.014 279 S CA 1.150 59.373 58.200 0.038 0.000 0.965 279 S CB -0.357 62.856 63.200 0.021 0.000 0.785 279 S HN 0.552 nan 8.310 nan 0.000 0.495 280 A N 1.744 124.624 122.820 0.100 0.000 1.929 280 A HA 0.176 4.496 4.320 0.000 0.000 0.216 280 A C 2.169 179.807 177.584 0.091 0.000 1.176 280 A CA 1.307 53.417 52.037 0.121 0.000 0.628 280 A CB -0.772 18.361 19.000 0.222 0.000 0.816 280 A HN 0.531 nan 8.150 nan 0.000 0.444 281 L N -0.214 121.117 121.223 0.179 0.000 2.093 281 L HA -0.141 4.199 4.340 0.000 0.000 0.208 281 L C 2.375 179.271 176.870 0.044 0.000 1.085 281 L CA 2.031 56.966 54.840 0.158 0.000 0.755 281 L CB -0.915 41.304 42.059 0.266 0.000 0.904 281 L HN 0.442 nan 8.230 nan 0.000 0.435 282 C N -0.673 118.656 119.300 0.049 0.000 2.432 282 C HA -0.194 4.266 4.460 0.000 0.000 0.277 282 C C 2.769 177.764 174.990 0.008 0.000 1.249 282 C CA 1.179 60.216 59.018 0.031 0.000 1.725 282 C CB -0.926 26.822 27.740 0.013 0.000 2.028 282 C HN 0.666 nan 8.230 nan 0.000 0.477 283 Q N 0.233 120.023 119.800 -0.016 0.000 2.124 283 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 283 Q C 2.224 178.183 176.000 -0.068 0.000 0.977 283 Q CA 1.645 57.428 55.803 -0.035 0.000 0.850 283 Q CB -0.028 28.688 28.738 -0.037 0.000 0.901 283 Q HN 0.569 nan 8.270 nan 0.000 0.429 284 V N -0.298 119.526 119.914 -0.149 0.000 2.261 284 V HA -0.261 3.859 4.120 0.000 0.000 0.246 284 V C 2.248 178.300 176.094 -0.070 0.000 1.047 284 V CA 1.633 63.803 62.300 -0.216 0.000 1.015 284 V CB -0.439 31.070 31.823 -0.522 0.000 0.642 284 V HN 0.250 nan 8.190 nan 0.000 0.446 285 V N 0.601 120.514 119.914 -0.003 0.000 2.343 285 V HA -0.230 3.890 4.120 0.000 0.000 0.247 285 V C 2.274 178.441 176.094 0.122 0.000 1.051 285 V CA 2.027 64.391 62.300 0.106 0.000 1.036 285 V CB -0.919 31.015 31.823 0.185 0.000 0.654 285 V HN 0.569 nan 8.190 nan 0.000 0.451 286 N N 0.293 119.044 118.700 0.085 0.000 2.289 286 N HA -0.140 4.600 4.740 0.000 0.000 0.184 286 N C 1.784 177.356 175.510 0.103 0.000 1.016 286 N CA 1.192 54.296 53.050 0.090 0.000 0.872 286 N CB -0.210 38.311 38.487 0.058 0.000 0.973 286 N HN 0.554 nan 8.380 nan 0.000 0.433 287 K N 0.738 121.177 120.400 0.065 0.000 2.116 287 K HA 0.020 4.340 4.320 0.000 0.000 0.203 287 K C 1.907 178.583 176.600 0.128 0.000 1.052 287 K CA 0.667 56.996 56.287 0.071 0.000 0.952 287 K CB 0.000 32.503 32.500 0.004 0.000 0.729 287 K HN 0.273 nan 8.250 nan 0.000 0.446 288 Q N 0.680 120.542 119.800 0.103 0.000 2.224 288 Q HA -0.044 4.296 4.340 0.000 0.000 0.203 288 Q C 2.094 178.181 176.000 0.145 0.000 0.970 288 Q CA 0.776 56.645 55.803 0.109 0.000 0.865 288 Q CB 0.040 28.835 28.738 0.096 0.000 0.922 288 Q HN 0.296 nan 8.270 nan 0.000 0.445 289 L N -0.504 120.824 121.223 0.175 0.000 2.072 289 L HA -0.151 4.189 4.340 0.000 0.000 0.205 289 L C 2.205 179.179 176.870 0.174 0.000 1.079 289 L CA 0.897 55.846 54.840 0.181 0.000 0.752 289 L CB -0.293 41.838 42.059 0.120 0.000 0.906 289 L HN 0.211 nan 8.230 nan 0.000 0.436 290 F N 0.838 120.824 119.950 0.061 0.000 2.095 290 F HA -0.305 4.222 4.527 0.000 0.000 0.298 290 F C 2.619 178.442 175.800 0.038 0.000 1.104 290 F CA 1.783 59.812 58.000 0.049 0.000 1.232 290 F CB -0.130 38.887 39.000 0.028 0.000 0.987 290 F HN 0.054 nan 8.300 nan 0.000 0.475 291 Q N -0.336 119.608 119.800 0.241 0.000 2.124 291 Q HA -0.264 4.076 4.340 0.000 0.000 0.202 291 Q C 2.362 178.380 176.000 0.030 0.000 0.977 291 Q CA 1.999 57.883 55.803 0.134 0.000 0.850 291 Q CB -0.329 28.480 28.738 0.120 0.000 0.901 291 Q HN 0.561 nan 8.270 nan 0.000 0.429 292 M N 0.110 119.727 119.600 0.028 0.000 2.117 292 M HA -0.187 4.293 4.480 0.000 0.000 0.262 292 M C 1.917 178.185 176.300 -0.053 0.000 1.065 292 M CA 1.338 56.653 55.300 0.024 0.000 1.114 292 M CB 0.038 32.666 32.600 0.048 0.000 1.361 292 M HN 0.103 nan 8.290 nan 0.000 0.408 293 V N 0.894 120.712 119.914 -0.160 0.000 2.343 293 V HA -0.247 3.873 4.120 0.000 0.000 0.247 293 V C 2.309 178.230 176.094 -0.288 0.000 1.051 293 V CA 1.856 63.987 62.300 -0.282 0.000 1.036 293 V CB -0.859 30.796 31.823 -0.280 0.000 0.654 293 V HN 0.479 nan 8.190 nan 0.000 0.451 294 E N -0.688 119.360 120.200 -0.254 0.000 2.204 294 E HA -0.193 4.157 4.350 0.000 0.000 0.194 294 E C 1.955 178.478 176.600 -0.128 0.000 0.989 294 E CA 1.206 57.494 56.400 -0.185 0.000 0.824 294 E CB -0.404 29.221 29.700 -0.126 0.000 0.756 294 E HN 0.817 nan 8.360 nan 0.000 0.477 295 Y N 1.540 121.704 120.300 -0.228 0.000 2.114 295 Y HA -0.154 4.396 4.550 0.000 0.000 0.284 295 Y C 2.270 177.966 175.900 -0.340 0.000 1.143 295 Y CA 1.729 59.690 58.100 -0.231 0.000 1.135 295 Y CB -0.630 37.705 38.460 -0.208 0.000 0.980 295 Y HN -0.026 nan 8.280 nan 0.000 0.499 296 A N 1.148 123.502 122.820 -0.777 0.000 1.902 296 A HA -0.225 4.095 4.320 0.000 0.000 0.217 296 A C 2.389 179.382 177.584 -0.986 0.000 1.181 296 A CA 1.974 53.234 52.037 -1.295 0.000 0.623 296 A CB -0.955 17.087 19.000 -1.596 0.000 0.818 296 A HN 0.616 nan 8.150 nan 0.000 0.443 297 R N -0.528 119.657 120.500 -0.526 0.000 2.117 297 R HA -0.083 4.257 4.340 0.000 0.000 0.243 297 R C 1.751 177.965 176.300 -0.144 0.000 1.143 297 R CA 2.153 58.150 56.100 -0.173 0.000 0.968 297 R CB -0.369 29.860 30.300 -0.118 0.000 0.863 297 R HN 0.514 nan 8.270 nan 0.000 0.444 298 M N 0.051 119.515 119.600 -0.227 0.000 2.556 298 M HA 0.124 4.604 4.480 0.000 0.000 0.245 298 M C 0.023 176.192 176.300 -0.218 0.000 1.128 298 M CA 0.036 55.231 55.300 -0.175 0.000 1.069 298 M CB 0.321 32.841 32.600 -0.135 0.000 1.469 298 M HN 0.098 nan 8.290 nan 0.000 0.494 299 M N 1.424 120.828 119.600 -0.326 0.000 2.217 299 M HA 0.242 4.722 4.480 0.000 0.000 0.354 299 M C -2.142 174.091 176.300 -0.111 0.000 1.225 299 M CA -2.117 53.003 55.300 -0.301 0.000 1.137 299 M CB -0.363 31.932 32.600 -0.508 0.000 1.576 299 M HN -0.293 nan 8.290 nan 0.000 0.461 300 P HA -0.107 nan 4.420 nan 0.000 0.257 300 P C 0.033 177.402 177.300 0.115 0.000 1.162 300 P CA 1.034 63.998 63.100 -0.227 0.000 0.762 300 P CB -0.045 31.121 31.700 -0.891 0.000 0.753 301 H N -0.326 118.719 119.070 -0.042 0.000 3.904 301 H HA -0.267 4.289 4.556 -0.000 0.000 0.189 301 H C 1.184 176.535 175.328 0.038 0.000 0.960 301 H CA 1.176 57.226 56.048 0.003 0.000 1.226 301 H CB -1.788 27.973 29.762 -0.002 0.000 1.078 301 H HN 0.436 nan 8.280 nan 0.000 0.347 302 F N 1.712 121.705 119.950 0.072 0.000 2.069 302 F HA -0.107 4.420 4.527 0.000 0.000 0.298 302 F C 2.575 178.362 175.800 -0.022 0.000 1.113 302 F CA 2.169 60.188 58.000 0.030 0.000 1.214 302 F CB -0.232 38.725 39.000 -0.072 0.000 0.978 302 F HN 0.207 nan 8.300 nan 0.000 0.474 303 A N -0.401 122.486 122.820 0.111 0.000 2.216 303 A HA -0.121 4.199 4.320 0.000 0.000 0.214 303 A C 1.906 179.452 177.584 -0.063 0.000 1.160 303 A CA 1.135 53.183 52.037 0.019 0.000 0.725 303 A CB -0.476 18.550 19.000 0.042 0.000 0.784 303 A HN 0.555 nan 8.150 nan 0.000 0.472 304 Q N 0.009 119.768 119.800 -0.068 0.000 2.204 304 Q HA 0.063 4.403 4.340 0.000 0.000 0.198 304 Q C 1.336 177.288 176.000 -0.081 0.000 0.946 304 Q CA 1.004 56.773 55.803 -0.057 0.000 0.859 304 Q CB -1.813 26.914 28.738 -0.019 0.000 0.946 304 Q HN 0.663 nan 8.270 nan 0.000 0.474 305 V N 1.035 120.871 119.914 -0.129 0.000 3.139 305 V HA 0.199 4.319 4.120 0.000 0.000 0.307 305 V C -2.187 173.817 176.094 -0.150 0.000 1.095 305 V CA -1.720 60.495 62.300 -0.140 0.000 1.160 305 V CB -0.310 31.400 31.823 -0.189 0.000 1.003 305 V HN 0.036 nan 8.190 nan 0.000 0.489 306 P HA 0.045 nan 4.420 nan 0.000 0.266 306 P C 1.157 178.392 177.300 -0.108 0.000 1.193 306 P CA 0.033 63.080 63.100 -0.088 0.000 0.770 306 P CB 0.740 32.404 31.700 -0.060 0.000 0.836 307 L N 1.543 122.720 121.223 -0.077 0.000 2.043 307 L HA -0.230 4.110 4.340 0.000 0.000 0.212 307 L C 2.053 178.893 176.870 -0.049 0.000 1.075 307 L CA 1.840 56.643 54.840 -0.062 0.000 0.752 307 L CB -0.652 41.391 42.059 -0.027 0.000 0.891 307 L HN 0.422 nan 8.230 nan 0.000 0.432 308 D N -0.088 120.291 120.400 -0.035 0.000 2.133 308 D HA -0.218 4.422 4.640 0.000 0.000 0.195 308 D C 1.624 177.907 176.300 -0.027 0.000 0.997 308 D CA 1.670 55.660 54.000 -0.017 0.000 0.840 308 D CB -0.216 40.577 40.800 -0.013 0.000 0.947 308 D HN 0.418 nan 8.370 nan 0.000 0.452 309 D N 0.580 120.942 120.400 -0.063 0.000 2.149 309 D HA -0.088 4.552 4.640 0.000 0.000 0.201 309 D C 2.212 178.436 176.300 -0.126 0.000 0.972 309 D CA 0.641 54.591 54.000 -0.083 0.000 0.835 309 D CB -0.266 40.467 40.800 -0.110 0.000 0.966 309 D HN 0.313 nan 8.370 nan 0.000 0.476 310 Q N 0.085 119.761 119.800 -0.207 0.000 2.084 310 Q HA -0.086 4.254 4.340 0.000 0.000 0.202 310 Q C 2.266 178.274 176.000 0.014 0.000 0.978 310 Q CA 0.810 56.461 55.803 -0.252 0.000 0.844 310 Q CB 0.040 28.615 28.738 -0.272 0.000 0.898 310 Q HN 0.162 nan 8.270 nan 0.000 0.426 311 V N 0.986 120.906 119.914 0.011 0.000 2.358 311 V HA -0.247 3.873 4.120 0.000 0.000 0.246 311 V C 2.098 178.244 176.094 0.087 0.000 1.047 311 V CA 1.513 63.854 62.300 0.069 0.000 1.035 311 V CB -0.378 31.499 31.823 0.090 0.000 0.658 311 V HN 0.353 nan 8.190 nan 0.000 0.452 312 I N -0.537 120.069 120.570 0.060 0.000 2.252 312 I HA -0.236 3.934 4.170 0.000 0.000 0.245 312 I C 2.292 178.458 176.117 0.083 0.000 1.102 312 I CA 1.452 62.797 61.300 0.075 0.000 1.385 312 I CB -0.283 37.745 38.000 0.046 0.000 1.064 312 I HN 0.265 nan 8.210 nan 0.000 0.414 313 L N 0.160 121.425 121.223 0.070 0.000 2.046 313 L HA -0.224 4.116 4.340 0.000 0.000 0.208 313 L C 2.513 179.428 176.870 0.076 0.000 1.077 313 L CA 1.366 56.267 54.840 0.101 0.000 0.747 313 L CB -0.507 41.660 42.059 0.180 0.000 0.896 313 L HN 0.258 nan 8.230 nan 0.000 0.432 314 L N -0.270 120.943 121.223 -0.017 0.000 2.093 314 L HA -0.193 4.148 4.340 0.000 0.000 0.208 314 L C 2.649 179.546 176.870 0.045 0.000 1.085 314 L CA 0.944 55.631 54.840 -0.255 0.000 0.755 314 L CB -0.377 41.096 42.059 -0.975 0.000 0.904 314 L HN 0.183 nan 8.230 nan 0.000 0.435 315 K N 0.750 121.289 120.400 0.231 0.000 2.147 315 K HA -0.109 4.211 4.320 0.000 0.000 0.205 315 K C 1.881 178.735 176.600 0.423 0.000 1.049 315 K CA 1.547 58.110 56.287 0.461 0.000 0.936 315 K CB -0.156 32.533 32.500 0.315 0.000 0.722 315 K HN 0.225 nan 8.250 nan 0.000 0.446 316 A N -0.336 122.631 122.820 0.244 0.000 1.975 316 A HA 0.260 4.580 4.320 0.000 0.000 0.215 316 A C 2.106 179.767 177.584 0.128 0.000 1.170 316 A CA 1.172 53.308 52.037 0.164 0.000 0.656 316 A CB -0.346 18.717 19.000 0.105 0.000 0.821 316 A HN 0.365 nan 8.150 nan 0.000 0.449 317 A N -0.565 122.342 122.820 0.145 0.000 2.169 317 A HA 0.168 4.488 4.320 0.000 0.000 0.210 317 A C 1.858 179.513 177.584 0.119 0.000 1.168 317 A CA 0.577 52.666 52.037 0.088 0.000 0.813 317 A CB -0.768 18.263 19.000 0.053 0.000 0.861 317 A HN 0.913 nan 8.150 nan 0.000 0.481 318 W N 1.134 122.464 121.300 0.050 0.000 2.302 318 W HA -0.270 4.390 4.660 0.000 0.000 0.320 318 W C 1.316 177.885 176.519 0.084 0.000 1.241 318 W CA 1.696 59.090 57.345 0.081 0.000 1.264 318 W CB -1.252 28.328 29.460 0.199 0.000 1.154 318 W HN 0.270 nan 8.180 nan 0.000 0.483 319 I N 1.511 121.635 120.570 -0.744 0.000 2.226 319 I HA -0.291 3.879 4.170 0.000 0.000 0.245 319 I C 2.675 178.630 176.117 -0.270 0.000 1.100 319 I CA 2.044 62.903 61.300 -0.735 0.000 1.374 319 I CB -0.636 36.830 38.000 -0.890 0.000 1.057 319 I HN 0.041 nan 8.210 nan 0.000 0.413 320 E N 0.750 120.840 120.200 -0.184 0.000 2.110 320 E HA -0.185 4.165 4.350 0.000 0.000 0.193 320 E C 2.340 178.908 176.600 -0.052 0.000 0.988 320 E CA 1.045 57.391 56.400 -0.091 0.000 0.804 320 E CB -0.071 29.592 29.700 -0.062 0.000 0.745 320 E HN 0.494 nan 8.360 nan 0.000 0.458 321 L N 0.613 121.819 121.223 -0.029 0.000 2.056 321 L HA -0.170 4.170 4.340 0.000 0.000 0.207 321 L C 2.436 179.296 176.870 -0.018 0.000 1.078 321 L CA 0.800 55.624 54.840 -0.027 0.000 0.749 321 L CB -0.329 41.726 42.059 -0.008 0.000 0.901 321 L HN 0.175 nan 8.230 nan 0.000 0.433 322 L N -0.377 120.861 121.223 0.025 0.000 2.027 322 L HA -0.221 4.119 4.340 0.000 0.000 0.206 322 L C 2.500 179.389 176.870 0.031 0.000 1.074 322 L CA 1.422 56.294 54.840 0.053 0.000 0.745 322 L CB -0.446 41.685 42.059 0.120 0.000 0.898 322 L HN 0.228 nan 8.230 nan 0.000 0.433 323 I N 0.073 120.643 120.570 0.000 0.000 2.361 323 I HA -0.257 3.913 4.170 0.000 0.000 0.251 323 I C 2.759 178.886 176.117 0.016 0.000 1.133 323 I CA 0.973 62.275 61.300 0.004 0.000 1.413 323 I CB -0.400 37.585 38.000 -0.025 0.000 1.073 323 I HN 0.206 nan 8.210 nan 0.000 0.424 324 A N 0.861 123.684 122.820 0.005 0.000 1.930 324 A HA -0.219 4.101 4.320 0.000 0.000 0.217 324 A C 2.020 179.639 177.584 0.058 0.000 1.175 324 A CA 1.984 54.031 52.037 0.017 0.000 0.627 324 A CB -0.873 18.114 19.000 -0.021 0.000 0.815 324 A HN 0.475 nan 8.150 nan 0.000 0.443 325 N N -0.219 118.506 118.700 0.042 0.000 2.188 325 N HA -0.109 4.631 4.740 0.000 0.000 0.184 325 N C 1.733 177.333 175.510 0.149 0.000 1.018 325 N CA 1.455 54.556 53.050 0.085 0.000 0.858 325 N CB -0.190 38.318 38.487 0.035 0.000 0.989 325 N HN 0.467 nan 8.380 nan 0.000 0.426 326 V N -1.221 118.759 119.914 0.109 0.000 2.548 326 V HA 0.052 4.172 4.120 0.000 0.000 0.249 326 V C 2.102 178.252 176.094 0.092 0.000 1.055 326 V CA 1.507 63.875 62.300 0.114 0.000 1.065 326 V CB -0.896 30.981 31.823 0.090 0.000 0.681 326 V HN 0.181 nan 8.190 nan 0.000 0.462 327 A N 0.391 123.260 122.820 0.082 0.000 1.877 327 A HA -0.191 4.129 4.320 0.000 0.000 0.216 327 A C 2.122 179.764 177.584 0.096 0.000 1.186 327 A CA 1.872 53.945 52.037 0.061 0.000 0.620 327 A CB -1.141 17.895 19.000 0.061 0.000 0.822 327 A HN 0.870 nan 8.150 nan 0.000 0.443 328 W N 0.522 121.802 121.300 -0.033 0.000 2.353 328 W HA -0.241 4.419 4.660 0.000 0.000 0.319 328 W C 2.058 178.545 176.519 -0.054 0.000 1.207 328 W CA 1.963 59.283 57.345 -0.042 0.000 1.291 328 W CB -0.659 28.775 29.460 -0.043 0.000 1.159 328 W HN 0.401 nan 8.180 nan 0.000 0.478 329 C N 0.911 120.210 119.300 -0.002 0.000 2.410 329 C HA -0.171 4.289 4.460 0.000 0.000 0.281 329 C C 2.802 177.628 174.990 -0.275 0.000 1.318 329 C CA 1.581 60.502 59.018 -0.163 0.000 1.776 329 C CB -1.490 26.284 27.740 0.057 0.000 1.942 329 C HN 0.336 nan 8.230 nan 0.000 0.508 330 S N 0.678 116.311 115.700 -0.111 0.000 2.489 330 S HA 0.075 4.545 4.470 0.000 0.000 0.228 330 S C 1.507 176.012 174.600 -0.159 0.000 0.995 330 S CA 0.628 58.797 58.200 -0.051 0.000 0.934 330 S CB -0.309 62.900 63.200 0.014 0.000 0.771 330 S HN 0.617 nan 8.310 nan 0.000 0.522 331 I N 0.718 121.125 120.570 -0.272 0.000 2.335 331 I HA -0.132 4.038 4.170 0.000 0.000 0.251 331 I C 2.244 178.195 176.117 -0.276 0.000 1.129 331 I CA 0.736 61.870 61.300 -0.277 0.000 1.402 331 I CB -0.404 37.347 38.000 -0.414 0.000 1.069 331 I HN 0.158 nan 8.210 nan 0.000 0.424 332 V N 0.981 120.668 119.914 -0.379 0.000 2.660 332 V HA -0.280 3.840 4.120 0.000 0.000 0.257 332 V C 2.449 178.408 176.094 -0.225 0.000 1.088 332 V CA 2.424 64.513 62.300 -0.351 0.000 1.106 332 V CB -0.383 31.135 31.823 -0.509 0.000 0.686 332 V HN 0.669 nan 8.190 nan 0.000 0.481 333 S N -1.684 113.929 115.700 -0.145 0.000 2.524 333 S HA 0.237 4.707 4.470 0.000 0.000 0.216 333 S C 0.801 175.408 174.600 0.013 0.000 0.987 333 S CA -0.147 58.062 58.200 0.015 0.000 0.909 333 S CB -0.196 63.119 63.200 0.191 0.000 0.781 333 S HN 0.461 nan 8.310 nan 0.000 0.521 361 P HA 0.071 nan 4.420 nan 0.000 0.265 361 P C -0.302 177.146 177.300 0.245 0.000 1.187 361 P CA 0.448 63.633 63.100 0.141 0.000 0.766 361 P CB 0.951 32.710 31.700 0.098 0.000 0.820 362 Q N 0.731 120.682 119.800 0.251 0.000 2.159 362 Q HA 0.165 4.505 4.340 0.000 0.000 0.217 362 Q C 0.675 176.918 176.000 0.405 0.000 0.818 362 Q CA 0.061 56.055 55.803 0.317 0.000 1.008 362 Q CB 0.461 29.329 28.738 0.217 0.000 1.148 362 Q HN 0.741 nan 8.270 nan 0.000 0.491 363 Q N -0.253 119.732 119.800 0.308 0.000 2.359 363 Q HA 0.744 5.084 4.340 0.000 0.000 0.274 363 Q C -2.090 173.916 176.000 0.010 0.000 1.074 363 Q CA -0.879 54.964 55.803 0.068 0.000 0.810 363 Q CB 2.064 30.737 28.738 -0.109 0.000 1.342 363 Q HN 0.362 nan 8.270 nan 0.000 0.427 364 L N 3.615 124.783 121.223 -0.093 0.000 2.404 364 L HA 0.560 4.900 4.340 0.000 0.000 0.272 364 L C -1.911 174.920 176.870 -0.066 0.000 0.980 364 L CA -0.110 54.659 54.840 -0.119 0.000 0.836 364 L CB 1.249 43.110 42.059 -0.330 0.000 1.238 364 L HN 0.528 nan 8.230 nan 0.000 0.408 365 F N 5.073 124.998 119.950 -0.042 0.000 2.404 365 F HA 0.387 4.914 4.527 -0.000 0.000 0.339 365 F C 0.702 176.548 175.800 0.077 0.000 1.105 365 F CA -0.374 57.631 58.000 0.009 0.000 1.087 365 F CB 1.419 40.410 39.000 -0.017 0.000 1.143 365 F HN 0.356 nan 8.300 nan 0.000 0.491 366 L N 1.838 123.245 121.223 0.306 0.000 2.470 366 L HA 0.242 4.582 4.340 0.000 0.000 0.219 366 L C 0.255 177.255 176.870 0.217 0.000 1.071 366 L CA 0.605 55.597 54.840 0.254 0.000 0.850 366 L CB -0.484 41.740 42.059 0.276 0.000 1.040 366 L HN 0.548 nan 8.230 nan 0.000 0.475 367 N N -2.661 116.208 118.700 0.281 0.000 2.831 367 N HA 0.371 5.111 4.740 0.000 0.000 0.276 367 N C 0.405 176.077 175.510 0.271 0.000 1.416 367 N CA 0.229 53.414 53.050 0.225 0.000 0.799 367 N CB 0.860 39.470 38.487 0.205 0.000 1.554 367 N HN -0.149 nan 8.380 nan 0.000 0.541 368 Q N -0.446 119.460 119.800 0.176 0.000 2.515 368 Q HA 0.021 4.361 4.340 0.000 0.000 0.212 368 Q C 1.190 177.316 176.000 0.209 0.000 0.970 368 Q CA 1.587 57.456 55.803 0.110 0.000 0.941 368 Q CB -0.566 28.205 28.738 0.054 0.000 0.998 368 Q HN 0.636 nan 8.270 nan 0.000 0.518 369 S N -3.176 112.696 115.700 0.288 0.000 2.617 369 S HA 0.345 4.815 4.470 0.000 0.000 0.278 369 S C -0.041 174.668 174.600 0.183 0.000 1.082 369 S CA -0.340 58.013 58.200 0.255 0.000 1.228 369 S CB -0.181 63.112 63.200 0.155 0.000 1.130 369 S HN 0.438 nan 8.310 nan 0.000 0.621 370 F N 4.337 124.310 119.950 0.037 0.000 2.371 370 F HA 0.712 5.240 4.527 0.000 0.000 0.363 370 F C 0.123 175.756 175.800 -0.278 0.000 1.122 370 F CA -0.074 57.851 58.000 -0.124 0.000 1.129 370 F CB 1.191 40.143 39.000 -0.080 0.000 1.173 370 F HN 0.347 nan 8.300 nan 0.000 0.489 371 S N 4.496 119.738 115.700 -0.763 0.000 2.685 371 S HA 0.714 5.184 4.470 0.000 0.000 0.282 371 S C -1.811 172.234 174.600 -0.925 0.000 1.159 371 S CA -0.649 57.052 58.200 -0.832 0.000 0.833 371 S CB 1.774 64.070 63.200 -1.507 0.000 1.151 371 S HN 0.460 nan 8.310 nan 0.000 0.485 372 Y N -0.271 119.798 120.300 -0.386 0.000 2.512 372 Y HA 0.545 5.095 4.550 0.000 0.000 0.348 372 Y C 0.193 175.969 175.900 -0.207 0.000 0.990 372 Y CA -0.763 57.214 58.100 -0.204 0.000 1.033 372 Y CB 1.708 40.170 38.460 0.005 0.000 1.259 372 Y HN 0.694 nan 8.280 nan 0.000 0.461 373 H N 1.627 120.787 119.070 0.149 0.000 2.463 373 H HA 0.290 4.846 4.556 0.000 0.000 0.332 373 H C 0.998 176.251 175.328 -0.125 0.000 1.127 373 H CA -0.470 55.619 56.048 0.068 0.000 1.238 373 H CB 2.011 31.770 29.762 -0.005 0.000 1.478 373 H HN 0.730 nan 8.280 nan 0.000 0.499 374 R N 2.196 122.543 120.500 -0.255 0.000 2.208 374 R HA -0.249 4.091 4.340 0.000 0.000 0.262 374 R C 1.203 177.215 176.300 -0.480 0.000 1.166 374 R CA 2.160 57.739 56.100 -0.869 0.000 0.987 374 R CB 0.056 30.026 30.300 -0.550 0.000 0.887 374 R HN 0.638 nan 8.270 nan 0.000 0.459 375 N N -0.177 118.399 118.700 -0.207 0.000 2.192 375 N HA -0.153 4.587 4.740 0.000 0.000 0.188 375 N C 1.622 177.043 175.510 -0.147 0.000 1.013 375 N CA 1.759 54.725 53.050 -0.139 0.000 0.863 375 N CB -0.344 38.103 38.487 -0.066 0.000 0.990 375 N HN 0.203 nan 8.380 nan 0.000 0.430 376 S N 0.903 116.520 115.700 -0.138 0.000 2.371 376 S HA 0.069 4.539 4.470 0.000 0.000 0.224 376 S C 2.225 176.674 174.600 -0.253 0.000 1.029 376 S CA 0.792 58.902 58.200 -0.149 0.000 0.978 376 S CB -0.232 62.929 63.200 -0.064 0.000 0.833 376 S HN 0.532 nan 8.310 nan 0.000 0.466 377 A N 1.741 124.372 122.820 -0.316 0.000 1.940 377 A HA -0.079 4.241 4.320 0.000 0.000 0.219 377 A C 2.012 179.455 177.584 -0.235 0.000 1.176 377 A CA 1.246 53.104 52.037 -0.298 0.000 0.631 377 A CB -0.774 17.966 19.000 -0.434 0.000 0.814 377 A HN 0.513 nan 8.150 nan 0.000 0.446 378 I N -0.614 119.817 120.570 -0.232 0.000 2.226 378 I HA -0.272 3.898 4.170 0.000 0.000 0.245 378 I C 2.296 178.329 176.117 -0.140 0.000 1.100 378 I CA 1.687 62.893 61.300 -0.157 0.000 1.374 378 I CB -0.353 37.565 38.000 -0.136 0.000 1.057 378 I HN 0.306 nan 8.210 nan 0.000 0.413 379 K N 1.074 121.370 120.400 -0.174 0.000 2.228 379 K HA 0.032 4.352 4.320 0.000 0.000 0.202 379 K C 2.197 178.642 176.600 -0.259 0.000 1.051 379 K CA 1.159 57.327 56.287 -0.198 0.000 0.960 379 K CB -0.133 32.226 32.500 -0.236 0.000 0.743 379 K HN 0.270 nan 8.250 nan 0.000 0.458 380 A N 0.813 123.460 122.820 -0.288 0.000 2.016 380 A HA 0.110 4.430 4.320 0.000 0.000 0.217 380 A C 1.583 179.062 177.584 -0.175 0.000 1.162 380 A CA 1.189 53.027 52.037 -0.331 0.000 0.662 380 A CB -0.381 18.392 19.000 -0.378 0.000 0.812 380 A HN 0.412 nan 8.150 nan 0.000 0.450 381 G N -1.679 107.060 108.800 -0.101 0.000 2.130 381 G HA2 -0.110 3.850 3.960 0.000 0.000 0.216 381 G HA3 -0.110 3.850 3.960 0.000 0.000 0.216 381 G C 0.470 175.376 174.900 0.010 0.000 0.999 381 G CA 0.585 45.697 45.100 0.019 0.000 0.686 381 G HN 1.694 nan 8.290 nan 0.000 0.515 382 V N -1.518 118.333 119.914 -0.104 0.000 2.854 382 V HA 0.596 4.716 4.120 0.000 0.000 0.366 382 V C 1.735 177.819 176.094 -0.015 0.000 1.322 382 V CA 1.019 63.228 62.300 -0.152 0.000 1.243 382 V CB -0.149 31.503 31.823 -0.286 0.000 1.337 382 V HN 0.903 nan 8.190 nan 0.000 0.585 383 S N 1.094 116.788 115.700 -0.011 0.000 2.402 383 S HA -0.068 4.402 4.470 0.000 0.000 0.229 383 S C 2.060 176.724 174.600 0.106 0.000 1.021 383 S CA 1.367 59.570 58.200 0.005 0.000 0.974 383 S CB -0.271 62.897 63.200 -0.053 0.000 0.800 383 S HN 1.140 nan 8.310 nan 0.000 0.484 384 A N 2.707 125.585 122.820 0.097 0.000 1.841 384 A HA -0.017 4.303 4.320 0.000 0.000 0.216 384 A C 2.225 179.885 177.584 0.126 0.000 1.199 384 A CA 1.701 53.802 52.037 0.108 0.000 0.621 384 A CB -1.124 17.942 19.000 0.110 0.000 0.835 384 A HN 0.543 nan 8.150 nan 0.000 0.445 385 I N -1.947 118.700 120.570 0.129 0.000 2.087 385 I HA -0.324 3.846 4.170 0.000 0.000 0.240 385 I C 2.378 178.567 176.117 0.120 0.000 1.054 385 I CA 2.217 63.583 61.300 0.111 0.000 1.311 385 I CB -0.512 37.545 38.000 0.094 0.000 1.024 385 I HN 0.468 nan 8.210 nan 0.000 0.402 386 F N 2.153 122.101 119.950 -0.003 0.000 2.027 386 F HA -0.369 4.158 4.527 0.000 0.000 0.297 386 F C 2.306 178.114 175.800 0.014 0.000 1.129 386 F CA 2.349 60.350 58.000 0.000 0.000 1.195 386 F CB -0.468 38.522 39.000 -0.017 0.000 0.960 386 F HN 0.150 nan 8.300 nan 0.000 0.485 387 D N 0.142 120.754 120.400 0.354 0.000 2.103 387 D HA -0.234 4.407 4.640 0.000 0.000 0.190 387 D C 2.298 178.649 176.300 0.085 0.000 0.997 387 D CA 2.151 56.283 54.000 0.220 0.000 0.833 387 D CB -0.640 40.261 40.800 0.169 0.000 0.961 387 D HN 0.489 nan 8.370 nan 0.000 0.447 388 R N 0.577 121.117 120.500 0.067 0.000 2.189 388 R HA 0.035 4.375 4.340 0.000 0.000 0.223 388 R C 2.432 178.733 176.300 0.001 0.000 1.092 388 R CA 0.632 56.752 56.100 0.032 0.000 0.989 388 R CB -0.539 29.782 30.300 0.034 0.000 0.876 388 R HN 0.223 nan 8.270 nan 0.000 0.457 389 I N 1.286 121.841 120.570 -0.026 0.000 2.315 389 I HA -0.231 3.939 4.170 0.000 0.000 0.248 389 I C 2.187 178.257 176.117 -0.078 0.000 1.117 389 I CA 1.300 62.564 61.300 -0.061 0.000 1.404 389 I CB -0.078 37.856 38.000 -0.110 0.000 1.071 389 I HN 0.151 nan 8.210 nan 0.000 0.419 390 L N -0.751 120.409 121.223 -0.105 0.000 2.127 390 L HA -0.108 4.232 4.340 0.000 0.000 0.203 390 L C 2.693 179.548 176.870 -0.026 0.000 1.080 390 L CA 1.030 55.819 54.840 -0.084 0.000 0.768 390 L CB -0.487 41.506 42.059 -0.110 0.000 0.924 390 L HN 0.205 nan 8.230 nan 0.000 0.444 391 S N 0.073 115.772 115.700 -0.001 0.000 2.355 391 S HA -0.181 4.289 4.470 0.000 0.000 0.222 391 S C 1.759 176.362 174.600 0.006 0.000 1.031 391 S CA 1.409 59.617 58.200 0.013 0.000 0.993 391 S CB -0.073 63.143 63.200 0.028 0.000 0.859 391 S HN 0.434 nan 8.310 nan 0.000 0.453 392 E N -0.119 120.083 120.200 0.003 0.000 2.318 392 E HA 0.147 4.497 4.350 0.000 0.000 0.193 392 E C 1.678 178.278 176.600 -0.000 0.000 0.998 392 E CA 0.583 56.985 56.400 0.003 0.000 0.859 392 E CB 0.134 29.836 29.700 0.004 0.000 0.812 392 E HN 0.504 nan 8.360 nan 0.000 0.492 393 L N -0.719 120.501 121.223 -0.005 0.000 2.919 393 L HA 0.095 4.435 4.340 0.000 0.000 0.169 393 L C 2.329 179.201 176.870 0.004 0.000 1.228 393 L CA 0.109 54.950 54.840 0.002 0.000 0.862 393 L CB -0.413 41.647 42.059 0.003 0.000 1.313 393 L HN -0.093 nan 8.230 nan 0.000 0.526 394 S N 0.485 116.178 115.700 -0.012 0.000 2.369 394 S HA -0.205 4.265 4.470 0.000 0.000 0.225 394 S C 1.970 176.553 174.600 -0.028 0.000 1.043 394 S CA 1.741 59.925 58.200 -0.028 0.000 1.074 394 S CB -0.430 62.739 63.200 -0.053 0.000 0.962 394 S HN 0.154 nan 8.310 nan 0.000 0.433 395 V N 2.077 121.979 119.914 -0.021 0.000 2.255 395 V HA -0.237 3.883 4.120 0.000 0.000 0.247 395 V C 2.301 178.391 176.094 -0.006 0.000 1.051 395 V CA 1.829 64.121 62.300 -0.014 0.000 1.018 395 V CB -0.603 31.219 31.823 -0.003 0.000 0.641 395 V HN 0.448 nan 8.190 nan 0.000 0.445 396 K N -0.831 119.570 120.400 0.000 0.000 2.147 396 K HA -0.110 4.210 4.320 0.000 0.000 0.205 396 K C 2.144 178.751 176.600 0.011 0.000 1.049 396 K CA 1.435 57.725 56.287 0.006 0.000 0.936 396 K CB -0.234 32.269 32.500 0.005 0.000 0.722 396 K HN 0.425 nan 8.250 nan 0.000 0.446 397 M N 0.725 120.336 119.600 0.018 0.000 2.099 397 M HA -0.167 4.313 4.480 0.000 0.000 0.262 397 M C 2.374 178.693 176.300 0.030 0.000 1.067 397 M CA 1.525 56.851 55.300 0.043 0.000 1.124 397 M CB -0.226 32.425 32.600 0.086 0.000 1.353 397 M HN 0.032 nan 8.290 nan 0.000 0.410 398 K N 0.739 121.135 120.400 -0.007 0.000 2.009 398 K HA -0.230 4.090 4.320 0.000 0.000 0.210 398 K C 2.140 178.741 176.600 0.002 0.000 1.049 398 K CA 1.686 57.958 56.287 -0.025 0.000 0.929 398 K CB -0.231 32.237 32.500 -0.053 0.000 0.714 398 K HN 0.159 nan 8.250 nan 0.000 0.440 399 R N 0.590 121.092 120.500 0.004 0.000 2.139 399 R HA -0.123 4.217 4.340 0.000 0.000 0.243 399 R C 1.952 178.266 176.300 0.023 0.000 1.145 399 R CA 1.418 57.525 56.100 0.012 0.000 0.976 399 R CB -0.139 30.167 30.300 0.010 0.000 0.866 399 R HN 0.296 nan 8.270 nan 0.000 0.449 400 L N 0.474 121.711 121.223 0.024 0.000 2.567 400 L HA 0.072 4.412 4.340 0.000 0.000 0.225 400 L C -0.024 176.869 176.870 0.038 0.000 1.119 400 L CA 0.047 54.902 54.840 0.025 0.000 0.871 400 L CB 0.031 42.096 42.059 0.009 0.000 1.036 400 L HN 0.288 nan 8.230 nan 0.000 0.459 401 N N 0.630 119.365 118.700 0.058 0.000 2.780 401 N HA -0.183 4.557 4.740 0.000 0.000 0.248 401 N C -0.155 175.414 175.510 0.098 0.000 1.102 401 N CA 0.393 53.506 53.050 0.105 0.000 0.697 401 N CB -1.437 37.154 38.487 0.172 0.000 1.028 401 N HN 0.112 nan 8.380 nan 0.000 0.554 402 L N 1.944 123.223 121.223 0.093 0.000 2.540 402 L HA 0.048 4.388 4.340 0.000 0.000 0.276 402 L C 0.700 177.746 176.870 0.293 0.000 1.212 402 L CA 0.260 55.169 54.840 0.116 0.000 0.893 402 L CB 0.425 42.595 42.059 0.184 0.000 1.138 402 L HN 0.218 nan 8.230 nan 0.000 0.491 403 D N 2.307 122.814 120.400 0.179 0.000 2.326 403 D HA 0.281 4.921 4.640 0.000 0.000 0.251 403 D C 0.808 177.062 176.300 -0.077 0.000 1.023 403 D CA -0.761 53.395 54.000 0.260 0.000 0.966 403 D CB 0.819 41.833 40.800 0.357 0.000 1.156 403 D HN 0.365 nan 8.370 nan 0.000 0.494 404 R N 0.367 120.746 120.500 -0.202 0.000 2.105 404 R HA -0.065 4.275 4.340 0.000 0.000 0.239 404 R C 1.840 177.910 176.300 -0.383 0.000 1.135 404 R CA 1.660 57.408 56.100 -0.586 0.000 0.967 404 R CB -0.220 29.892 30.300 -0.313 0.000 0.861 404 R HN 0.546 nan 8.270 nan 0.000 0.442 405 R N -0.222 120.146 120.500 -0.220 0.000 2.115 405 R HA -0.050 4.290 4.340 0.000 0.000 0.230 405 R C 2.039 178.154 176.300 -0.310 0.000 1.111 405 R CA 1.633 57.581 56.100 -0.253 0.000 0.976 405 R CB -0.073 30.063 30.300 -0.273 0.000 0.870 405 R HN 0.409 nan 8.270 nan 0.000 0.445 406 E N 0.385 120.407 120.200 -0.297 0.000 2.107 406 E HA -0.163 4.187 4.350 0.000 0.000 0.191 406 E C 1.801 178.289 176.600 -0.186 0.000 0.982 406 E CA 0.623 56.895 56.400 -0.214 0.000 0.809 406 E CB -0.027 29.595 29.700 -0.129 0.000 0.756 406 E HN 0.112 nan 8.360 nan 0.000 0.459 407 L N 0.952 122.007 121.223 -0.281 0.000 2.191 407 L HA -0.132 4.208 4.340 0.000 0.000 0.212 407 L C 2.042 178.766 176.870 -0.242 0.000 1.103 407 L CA 1.444 56.105 54.840 -0.298 0.000 0.769 407 L CB -0.127 41.579 42.059 -0.589 0.000 0.908 407 L HN -0.085 nan 8.230 nan 0.000 0.438 408 S N -1.730 113.828 115.700 -0.237 0.000 2.371 408 S HA -0.167 4.303 4.470 0.000 0.000 0.224 408 S C 2.028 176.589 174.600 -0.065 0.000 1.029 408 S CA 1.279 59.389 58.200 -0.151 0.000 0.978 408 S CB -0.613 62.509 63.200 -0.130 0.000 0.833 408 S HN 0.619 nan 8.310 nan 0.000 0.466 409 C N 1.516 120.780 119.300 -0.059 0.000 2.453 409 C HA 0.060 4.520 4.460 0.000 0.000 0.277 409 C C 2.507 177.506 174.990 0.015 0.000 1.262 409 C CA 0.397 59.421 59.018 0.011 0.000 1.718 409 C CB -1.490 26.264 27.740 0.024 0.000 2.031 409 C HN 0.528 nan 8.230 nan 0.000 0.480 410 L N 0.581 121.790 121.223 -0.024 0.000 2.046 410 L HA -0.190 4.150 4.340 0.000 0.000 0.208 410 L C 2.654 179.513 176.870 -0.020 0.000 1.077 410 L CA 1.585 56.413 54.840 -0.019 0.000 0.747 410 L CB -0.631 41.404 42.059 -0.041 0.000 0.896 410 L HN 0.430 nan 8.230 nan 0.000 0.432 411 K N -0.042 120.333 120.400 -0.043 0.000 2.097 411 K HA -0.097 4.223 4.320 0.000 0.000 0.205 411 K C 2.249 178.840 176.600 -0.015 0.000 1.050 411 K CA 1.244 57.505 56.287 -0.043 0.000 0.938 411 K CB -0.205 32.236 32.500 -0.097 0.000 0.718 411 K HN 0.261 nan 8.250 nan 0.000 0.442 412 A N 1.770 124.592 122.820 0.004 0.000 1.902 412 A HA -0.138 4.182 4.320 0.000 0.000 0.217 412 A C 2.123 179.683 177.584 -0.040 0.000 1.181 412 A CA 1.185 53.188 52.037 -0.056 0.000 0.623 412 A CB -0.597 18.453 19.000 0.083 0.000 0.818 412 A HN 0.162 nan 8.150 nan 0.000 0.443 413 I N -0.312 120.281 120.570 0.039 0.000 2.208 413 I HA -0.298 3.872 4.170 0.000 0.000 0.245 413 I C 2.318 178.452 176.117 0.027 0.000 1.097 413 I CA 1.453 62.772 61.300 0.032 0.000 1.363 413 I CB -0.348 37.666 38.000 0.024 0.000 1.051 413 I HN 0.341 nan 8.210 nan 0.000 0.413 414 I N -0.043 120.530 120.570 0.004 0.000 2.142 414 I HA -0.307 3.863 4.170 0.000 0.000 0.240 414 I C 2.535 178.649 176.117 -0.005 0.000 1.078 414 I CA 1.131 62.433 61.300 0.004 0.000 1.343 414 I CB -0.327 37.668 38.000 -0.008 0.000 1.046 414 I HN 0.216 nan 8.210 nan 0.000 0.405 415 L N 0.615 121.796 121.223 -0.071 0.000 1.990 415 L HA -0.216 4.124 4.340 0.000 0.000 0.213 415 L C 0.915 177.756 176.870 -0.049 0.000 1.072 415 L CA 1.857 56.618 54.840 -0.131 0.000 0.755 415 L CB -0.827 41.016 42.059 -0.360 0.000 0.889 415 L HN 0.138 nan 8.230 nan 0.000 0.432 416 Y N 1.080 121.411 120.300 0.051 0.000 2.734 416 Y HA 0.144 4.694 4.550 -0.000 0.000 0.353 416 Y C 0.477 176.382 175.900 0.008 0.000 1.244 416 Y CA -0.349 57.774 58.100 0.037 0.000 1.950 416 Y CB -1.504 36.967 38.460 0.017 0.000 2.028 416 Y HN 0.316 nan 8.280 nan 0.000 0.421 417 N N 3.530 122.320 118.700 0.150 0.000 2.501 417 N HA 0.179 4.919 4.740 0.000 0.000 0.245 417 N C -1.988 173.566 175.510 0.074 0.000 0.974 417 N CA -1.892 51.213 53.050 0.092 0.000 0.941 417 N CB 1.361 39.890 38.487 0.070 0.000 1.122 417 N HN 0.091 nan 8.380 nan 0.000 0.507 418 P HA 0.070 nan 4.420 nan 0.000 0.245 418 P C -0.426 176.892 177.300 0.029 0.000 1.206 418 P CA 0.529 63.650 63.100 0.035 0.000 0.781 418 P CB 0.446 32.159 31.700 0.022 0.000 0.994 419 D N 0.280 120.701 120.400 0.035 0.000 2.336 419 D HA 0.159 4.799 4.640 0.000 0.000 0.228 419 D C 0.805 177.122 176.300 0.028 0.000 1.120 419 D CA 0.037 54.055 54.000 0.029 0.000 0.839 419 D CB 0.242 41.061 40.800 0.031 0.000 0.932 419 D HN 0.312 nan 8.370 nan 0.000 0.509 420 I N 0.953 121.542 120.570 0.032 0.000 2.428 420 I HA 0.107 4.277 4.170 0.000 0.000 0.289 420 I C 1.093 177.226 176.117 0.026 0.000 1.019 420 I CA -0.725 60.595 61.300 0.033 0.000 1.351 420 I CB 1.122 39.148 38.000 0.043 0.000 1.412 420 I HN -0.317 nan 8.210 nan 0.000 0.513 421 R N 4.293 124.808 120.500 0.025 0.000 2.570 421 R HA 0.187 4.527 4.340 0.000 0.000 0.277 421 R C 1.017 177.329 176.300 0.020 0.000 1.039 421 R CA 1.229 57.341 56.100 0.020 0.000 1.065 421 R CB 0.202 30.513 30.300 0.019 0.000 0.964 421 R HN 1.001 nan 8.270 nan 0.000 0.428 422 G N 3.885 112.694 108.800 0.014 0.000 2.234 422 G HA2 -0.269 3.691 3.960 0.000 0.000 0.235 422 G HA3 -0.269 3.691 3.960 0.000 0.000 0.235 422 G C 0.345 175.249 174.900 0.006 0.000 0.997 422 G CA -0.020 45.087 45.100 0.012 0.000 0.623 422 G HN 0.581 nan 8.290 nan 0.000 0.514 423 I N 0.703 121.277 120.570 0.006 0.000 2.648 423 I HA 0.185 4.355 4.170 0.000 0.000 0.284 423 I C 1.571 177.683 176.117 -0.009 0.000 1.153 423 I CA 0.137 61.436 61.300 -0.002 0.000 1.426 423 I CB 1.250 39.251 38.000 0.002 0.000 1.381 423 I HN 0.022 nan 8.210 nan 0.000 0.571 424 K N 2.573 122.962 120.400 -0.019 0.000 2.121 424 K HA 0.105 4.425 4.320 0.000 0.000 0.203 424 K C 0.807 177.392 176.600 -0.024 0.000 1.041 424 K CA 0.853 57.127 56.287 -0.021 0.000 0.969 424 K CB 0.208 32.692 32.500 -0.026 0.000 0.799 424 K HN 0.487 nan 8.250 nan 0.000 0.456 425 S N 1.691 117.370 115.700 -0.034 0.000 3.513 425 S HA 0.201 4.671 4.470 0.000 0.000 0.209 425 S C 0.682 175.262 174.600 -0.033 0.000 1.446 425 S CA -0.246 57.931 58.200 -0.037 0.000 1.150 425 S CB 0.063 63.233 63.200 -0.050 0.000 1.266 425 S HN 0.163 nan 8.310 nan 0.000 0.502 426 R N 1.604 122.091 120.500 -0.022 0.000 2.083 426 R HA -0.140 4.200 4.340 0.000 0.000 0.237 426 R C 2.489 178.773 176.300 -0.026 0.000 1.137 426 R CA 1.545 57.635 56.100 -0.016 0.000 0.951 426 R CB -0.478 29.817 30.300 -0.008 0.000 0.851 426 R HN 0.563 nan 8.270 nan 0.000 0.434 427 A N 1.306 124.107 122.820 -0.032 0.000 1.858 427 A HA -0.254 4.066 4.320 0.000 0.000 0.216 427 A C 2.089 179.632 177.584 -0.068 0.000 1.190 427 A CA 1.804 53.816 52.037 -0.042 0.000 0.617 427 A CB -0.526 18.451 19.000 -0.037 0.000 0.827 427 A HN 0.330 nan 8.150 nan 0.000 0.443 428 E N 0.268 120.424 120.200 -0.073 0.000 2.118 428 E HA -0.182 4.168 4.350 0.000 0.000 0.195 428 E C 1.614 178.128 176.600 -0.144 0.000 0.992 428 E CA 1.768 58.104 56.400 -0.107 0.000 0.804 428 E CB -0.455 29.197 29.700 -0.080 0.000 0.741 428 E HN 0.647 nan 8.360 nan 0.000 0.458 429 I N 0.209 120.721 120.570 -0.097 0.000 2.353 429 I HA -0.165 4.005 4.170 0.000 0.000 0.248 429 I C 2.359 178.404 176.117 -0.120 0.000 1.119 429 I CA 1.278 62.525 61.300 -0.087 0.000 1.417 429 I CB -0.227 37.780 38.000 0.011 0.000 1.078 429 I HN 0.162 nan 8.210 nan 0.000 0.421 430 E N 0.961 121.109 120.200 -0.087 0.000 2.106 430 E HA -0.254 4.096 4.350 0.000 0.000 0.192 430 E C 2.064 178.578 176.600 -0.144 0.000 0.984 430 E CA 1.412 57.763 56.400 -0.082 0.000 0.806 430 E CB -0.134 29.543 29.700 -0.038 0.000 0.750 430 E HN 0.174 nan 8.360 nan 0.000 0.458 431 M N -0.311 119.187 119.600 -0.169 0.000 2.117 431 M HA -0.122 4.358 4.480 0.000 0.000 0.262 431 M C 2.055 178.163 176.300 -0.319 0.000 1.065 431 M CA 1.305 56.479 55.300 -0.210 0.000 1.114 431 M CB -0.547 31.931 32.600 -0.203 0.000 1.361 431 M HN 0.316 nan 8.290 nan 0.000 0.408 432 C N -1.053 118.008 119.300 -0.399 0.000 2.446 432 C HA -0.080 4.380 4.460 0.000 0.000 0.277 432 C C 2.794 177.497 174.990 -0.479 0.000 1.275 432 C CA 1.127 59.810 59.018 -0.558 0.000 1.727 432 C CB -1.011 26.050 27.740 -1.131 0.000 2.010 432 C HN 0.608 nan 8.230 nan 0.000 0.486 433 R N 1.318 121.604 120.500 -0.356 0.000 2.081 433 R HA -0.144 4.196 4.340 0.000 0.000 0.235 433 R C 1.936 177.943 176.300 -0.488 0.000 1.131 433 R CA 1.708 57.642 56.100 -0.278 0.000 0.960 433 R CB -0.315 29.844 30.300 -0.236 0.000 0.856 433 R HN 0.591 nan 8.270 nan 0.000 0.436 434 E N 0.158 120.163 120.200 -0.325 0.000 2.204 434 E HA -0.149 4.201 4.350 0.000 0.000 0.194 434 E C 1.836 178.358 176.600 -0.131 0.000 0.989 434 E CA 1.065 57.386 56.400 -0.132 0.000 0.824 434 E CB 0.148 29.839 29.700 -0.015 0.000 0.756 434 E HN 0.389 nan 8.360 nan 0.000 0.477 435 K N 0.329 120.543 120.400 -0.311 0.000 2.217 435 K HA -0.047 4.273 4.320 0.000 0.000 0.202 435 K C 2.050 178.482 176.600 -0.280 0.000 1.051 435 K CA 0.665 56.696 56.287 -0.427 0.000 0.952 435 K CB 0.191 32.113 32.500 -0.963 0.000 0.736 435 K HN -0.020 nan 8.250 nan 0.000 0.453 436 V N 0.634 120.444 119.914 -0.172 0.000 2.548 436 V HA -0.213 3.907 4.120 0.000 0.000 0.249 436 V C 1.837 178.017 176.094 0.143 0.000 1.055 436 V CA 1.406 63.729 62.300 0.038 0.000 1.065 436 V CB -0.558 31.334 31.823 0.116 0.000 0.681 436 V HN 0.189 nan 8.190 nan 0.000 0.462 437 Y N 1.040 121.403 120.300 0.104 0.000 2.128 437 Y HA -0.220 4.330 4.550 0.000 0.000 0.284 437 Y C 2.603 178.590 175.900 0.144 0.000 1.154 437 Y CA 1.075 59.305 58.100 0.217 0.000 1.149 437 Y CB -1.335 37.245 38.460 0.200 0.000 0.976 437 Y HN 0.217 nan 8.280 nan 0.000 0.505 438 A N -1.254 121.676 122.820 0.183 0.000 1.972 438 A HA -0.180 4.140 4.320 0.000 0.000 0.219 438 A C 2.463 180.090 177.584 0.071 0.000 1.169 438 A CA 1.629 53.697 52.037 0.053 0.000 0.635 438 A CB -1.362 17.631 19.000 -0.012 0.000 0.810 438 A HN 0.553 nan 8.150 nan 0.000 0.446 439 C N -1.474 117.881 119.300 0.093 0.000 2.453 439 C HA -0.044 4.416 4.460 0.000 0.000 0.277 439 C C 2.517 177.610 174.990 0.173 0.000 1.262 439 C CA 1.115 60.202 59.018 0.114 0.000 1.718 439 C CB -1.311 26.499 27.740 0.116 0.000 2.031 439 C HN 0.674 nan 8.230 nan 0.000 0.480 440 L N 1.543 122.904 121.223 0.231 0.000 2.012 440 L HA -0.140 4.200 4.340 0.000 0.000 0.210 440 L C 2.044 179.121 176.870 0.346 0.000 1.073 440 L CA 2.458 57.475 54.840 0.295 0.000 0.748 440 L CB -0.999 41.285 42.059 0.374 0.000 0.891 440 L HN 0.343 nan 8.230 nan 0.000 0.431 441 D N -0.959 119.600 120.400 0.264 0.000 2.097 441 D HA -0.272 4.368 4.640 0.000 0.000 0.195 441 D C 2.149 178.483 176.300 0.057 0.000 0.989 441 D CA 1.495 55.501 54.000 0.010 0.000 0.827 441 D CB -0.079 40.487 40.800 -0.389 0.000 0.966 441 D HN 0.554 nan 8.370 nan 0.000 0.456 442 E N -1.231 119.012 120.200 0.072 0.000 2.058 442 E HA -0.302 4.048 4.350 0.000 0.000 0.194 442 E C 1.974 178.649 176.600 0.124 0.000 0.997 442 E CA 1.215 57.659 56.400 0.072 0.000 0.801 442 E CB -0.209 29.533 29.700 0.069 0.000 0.746 442 E HN 0.537 nan 8.360 nan 0.000 0.450 443 H N -0.739 118.386 119.070 0.091 0.000 2.428 443 H HA -0.071 4.485 4.556 0.000 0.000 0.296 443 H C 2.198 177.623 175.328 0.162 0.000 1.062 443 H CA 1.568 57.685 56.048 0.114 0.000 1.350 443 H CB -0.231 29.603 29.762 0.120 0.000 1.403 443 H HN 0.303 nan 8.280 nan 0.000 0.533 444 C N 0.868 120.349 119.300 0.302 0.000 2.440 444 C HA 0.003 4.463 4.460 0.000 0.000 0.278 444 C C 2.596 177.692 174.990 0.176 0.000 1.295 444 C CA 0.630 59.816 59.018 0.280 0.000 1.738 444 C CB -0.959 26.948 27.740 0.278 0.000 1.987 444 C HN 0.576 nan 8.230 nan 0.000 0.492 445 R N 0.093 120.654 120.500 0.102 0.000 2.119 445 R HA 0.024 4.364 4.340 0.000 0.000 0.222 445 R C 1.962 178.269 176.300 0.011 0.000 1.088 445 R CA 0.785 56.916 56.100 0.052 0.000 0.984 445 R CB -0.946 29.368 30.300 0.024 0.000 0.884 445 R HN 0.456 nan 8.270 nan 0.000 0.447 446 L N 1.623 122.833 121.223 -0.023 0.000 2.023 446 L HA -0.068 4.272 4.340 0.000 0.000 0.205 446 L C 1.594 178.384 176.870 -0.133 0.000 1.073 446 L CA 1.904 56.700 54.840 -0.075 0.000 0.745 446 L CB -0.232 41.771 42.059 -0.093 0.000 0.900 446 L HN 0.084 nan 8.230 nan 0.000 0.435 447 E N -1.993 118.072 120.200 -0.225 0.000 2.447 447 E HA 0.058 4.408 4.350 0.000 0.000 0.195 447 E C -0.126 176.131 176.600 -0.572 0.000 1.028 447 E CA 0.175 56.349 56.400 -0.376 0.000 0.876 447 E CB 0.211 29.610 29.700 -0.503 0.000 0.885 447 E HN 0.543 nan 8.360 nan 0.000 0.500 448 H N 0.758 119.805 119.070 -0.037 0.000 2.439 448 H HA 0.201 4.757 4.556 0.000 0.000 0.230 448 H C -2.390 172.948 175.328 0.016 0.000 1.420 448 H CA -1.554 54.501 56.048 0.012 0.000 1.305 448 H CB 0.618 30.410 29.762 0.050 0.000 1.667 448 H HN 0.137 nan 8.280 nan 0.000 0.515 449 P HA 0.182 nan 4.420 nan 0.000 0.274 449 P C 0.954 178.279 177.300 0.041 0.000 1.246 449 P CA 0.337 63.457 63.100 0.034 0.000 0.795 449 P CB 1.575 33.274 31.700 -0.000 0.000 1.006 450 G N -0.466 108.355 108.800 0.034 0.000 2.138 450 G HA2 -0.124 3.836 3.960 0.000 0.000 0.193 450 G HA3 -0.124 3.836 3.960 0.000 0.000 0.193 450 G C -0.431 174.493 174.900 0.039 0.000 0.998 450 G CA 0.158 45.277 45.100 0.032 0.000 0.668 450 G HN 0.814 nan 8.290 nan 0.000 0.516 451 D N -0.074 120.353 120.400 0.046 0.000 2.192 451 D HA 0.318 4.958 4.640 0.000 0.000 0.200 451 D C 0.588 176.922 176.300 0.057 0.000 1.281 451 D CA 0.241 54.270 54.000 0.050 0.000 0.895 451 D CB 0.053 40.887 40.800 0.058 0.000 1.643 451 D HN 0.125 nan 8.370 nan 0.000 0.510 452 D N 0.937 121.364 120.400 0.044 0.000 2.363 452 D HA 0.110 4.750 4.640 0.000 0.000 0.220 452 D C 1.694 178.032 176.300 0.064 0.000 0.994 452 D CA 0.338 54.365 54.000 0.044 0.000 0.890 452 D CB 0.254 41.067 40.800 0.022 0.000 0.906 452 D HN 0.348 nan 8.370 nan 0.000 0.530 453 G N -0.020 108.818 108.800 0.063 0.000 3.042 453 G HA2 -0.075 3.885 3.960 0.000 0.000 0.212 453 G HA3 -0.075 3.885 3.960 0.000 0.000 0.212 453 G C 1.387 176.337 174.900 0.083 0.000 1.166 453 G CA -0.400 44.741 45.100 0.069 0.000 0.767 453 G HN 0.138 nan 8.290 nan 0.000 0.546 454 R N -0.268 120.291 120.500 0.097 0.000 2.070 454 R HA -0.120 4.220 4.340 0.000 0.000 0.233 454 R C 2.077 178.443 176.300 0.109 0.000 1.137 454 R CA 1.454 57.609 56.100 0.092 0.000 0.945 454 R CB -0.463 29.900 30.300 0.105 0.000 0.845 454 R HN 0.309 nan 8.270 nan 0.000 0.430 455 F N 1.158 121.114 119.950 0.010 0.000 2.063 455 F HA -0.307 4.220 4.527 -0.000 0.000 0.298 455 F C 2.169 177.961 175.800 -0.013 0.000 1.109 455 F CA 2.095 60.097 58.000 0.003 0.000 1.212 455 F CB -0.667 38.329 39.000 -0.006 0.000 0.973 455 F HN 0.162 nan 8.300 nan 0.000 0.480 456 A N -0.205 122.663 122.820 0.080 0.000 1.902 456 A HA -0.214 4.106 4.320 0.000 0.000 0.217 456 A C 2.223 179.751 177.584 -0.094 0.000 1.181 456 A CA 2.619 54.630 52.037 -0.044 0.000 0.623 456 A CB -1.651 17.382 19.000 0.055 0.000 0.818 456 A HN 0.596 nan 8.150 nan 0.000 0.443 457 Q N -0.138 119.636 119.800 -0.042 0.000 2.084 457 Q HA 0.005 4.345 4.340 0.000 0.000 0.202 457 Q C 2.149 178.108 176.000 -0.068 0.000 0.978 457 Q CA 1.580 57.360 55.803 -0.039 0.000 0.844 457 Q CB -1.035 27.698 28.738 -0.008 0.000 0.898 457 Q HN 0.720 nan 8.270 nan 0.000 0.426 458 L N -0.161 121.003 121.223 -0.098 0.000 2.042 458 L HA -0.153 4.187 4.340 0.000 0.000 0.210 458 L C 2.696 179.485 176.870 -0.135 0.000 1.076 458 L CA 1.191 55.967 54.840 -0.108 0.000 0.749 458 L CB -0.405 41.581 42.059 -0.122 0.000 0.893 458 L HN 0.388 nan 8.230 nan 0.000 0.432 459 L N -0.625 120.467 121.223 -0.217 0.000 2.275 459 L HA -0.192 4.148 4.340 0.000 0.000 0.215 459 L C 2.424 179.234 176.870 -0.100 0.000 1.119 459 L CA 0.702 55.429 54.840 -0.188 0.000 0.790 459 L CB -0.357 41.523 42.059 -0.297 0.000 0.919 459 L HN 0.308 nan 8.230 nan 0.000 0.443 460 L N -0.507 120.666 121.223 -0.083 0.000 2.265 460 L HA -0.168 4.172 4.340 0.000 0.000 0.215 460 L C 2.655 179.506 176.870 -0.032 0.000 1.117 460 L CA 0.659 55.471 54.840 -0.047 0.000 0.782 460 L CB -0.446 41.592 42.059 -0.035 0.000 0.914 460 L HN 0.285 nan 8.230 nan 0.000 0.441 461 R N 0.008 120.488 120.500 -0.034 0.000 2.189 461 R HA -0.043 4.297 4.340 0.000 0.000 0.223 461 R C 2.118 178.407 176.300 -0.017 0.000 1.092 461 R CA 0.830 56.918 56.100 -0.020 0.000 0.989 461 R CB -0.604 29.687 30.300 -0.016 0.000 0.876 461 R HN 0.413 nan 8.270 nan 0.000 0.457 462 L N 0.610 121.821 121.223 -0.021 0.000 2.012 462 L HA -0.141 4.199 4.340 0.000 0.000 0.210 462 L C -0.541 176.324 176.870 -0.008 0.000 1.073 462 L CA 1.592 56.425 54.840 -0.012 0.000 0.748 462 L CB -1.590 40.467 42.059 -0.004 0.000 0.891 462 L HN 0.099 nan 8.230 nan 0.000 0.431 463 P HA -0.149 nan 4.420 nan 0.000 0.217 463 P C 1.465 178.760 177.300 -0.007 0.000 1.150 463 P CA 1.686 64.782 63.100 -0.006 0.000 0.832 463 P CB 0.015 31.711 31.700 -0.006 0.000 0.787 464 A N -0.664 122.151 122.820 -0.008 0.000 1.898 464 A HA -0.157 4.163 4.320 0.000 0.000 0.216 464 A C 2.230 179.809 177.584 -0.009 0.000 1.181 464 A CA 1.187 53.220 52.037 -0.006 0.000 0.620 464 A CB -1.638 17.360 19.000 -0.004 0.000 0.819 464 A HN 0.119 nan 8.150 nan 0.000 0.442 465 L N -0.889 120.327 121.223 -0.011 0.000 2.012 465 L HA -0.213 4.127 4.340 0.000 0.000 0.210 465 L C 2.844 179.700 176.870 -0.024 0.000 1.073 465 L CA 1.950 56.780 54.840 -0.017 0.000 0.748 465 L CB -0.330 41.719 42.059 -0.017 0.000 0.891 465 L HN 0.514 nan 8.230 nan 0.000 0.431 466 R N -0.950 119.538 120.500 -0.020 0.000 2.073 466 R HA -0.202 4.138 4.340 0.000 0.000 0.234 466 R C 2.507 178.792 176.300 -0.025 0.000 1.134 466 R CA 1.841 57.927 56.100 -0.024 0.000 0.952 466 R CB -0.294 29.997 30.300 -0.014 0.000 0.850 466 R HN 0.255 nan 8.270 nan 0.000 0.433 467 S N 0.318 116.008 115.700 -0.016 0.000 2.359 467 S HA -0.121 4.349 4.470 0.000 0.000 0.224 467 S C 1.963 176.556 174.600 -0.012 0.000 1.035 467 S CA 1.498 59.690 58.200 -0.013 0.000 1.018 467 S CB -0.217 62.978 63.200 -0.007 0.000 0.876 467 S HN 0.373 nan 8.310 nan 0.000 0.448 468 I N 0.949 121.513 120.570 -0.009 0.000 2.226 468 I HA -0.144 4.026 4.170 0.000 0.000 0.245 468 I C 2.740 178.849 176.117 -0.014 0.000 1.100 468 I CA 1.382 62.681 61.300 -0.002 0.000 1.374 468 I CB -0.561 37.437 38.000 -0.003 0.000 1.057 468 I HN 0.373 nan 8.210 nan 0.000 0.413 469 S N 1.085 116.762 115.700 -0.039 0.000 2.383 469 S HA -0.147 4.323 4.470 0.000 0.000 0.229 469 S C 2.057 176.612 174.600 -0.075 0.000 1.030 469 S CA 1.291 59.445 58.200 -0.077 0.000 1.002 469 S CB -0.276 62.864 63.200 -0.101 0.000 0.829 469 S HN 0.345 nan 8.310 nan 0.000 0.467 470 L N 0.349 121.541 121.223 -0.051 0.000 2.056 470 L HA -0.030 4.310 4.340 0.000 0.000 0.207 470 L C 2.635 179.485 176.870 -0.033 0.000 1.078 470 L CA 1.362 56.174 54.840 -0.047 0.000 0.749 470 L CB -0.358 41.677 42.059 -0.040 0.000 0.901 470 L HN 0.250 nan 8.230 nan 0.000 0.433 471 K N -0.954 119.438 120.400 -0.013 0.000 2.211 471 K HA -0.105 4.215 4.320 0.000 0.000 0.203 471 K C 2.163 178.800 176.600 0.060 0.000 1.050 471 K CA 1.056 57.346 56.287 0.006 0.000 0.945 471 K CB -0.274 32.244 32.500 0.030 0.000 0.732 471 K HN 0.302 nan 8.250 nan 0.000 0.451 472 C N 0.851 120.187 119.300 0.060 0.000 2.429 472 C HA -0.131 4.329 4.460 0.000 0.000 0.277 472 C C 2.702 177.753 174.990 0.101 0.000 1.262 472 C CA 0.751 59.825 59.018 0.093 0.000 1.733 472 C CB -0.578 27.175 27.740 0.021 0.000 2.010 472 C HN 0.549 nan 8.230 nan 0.000 0.483 473 Q N 0.473 120.302 119.800 0.048 0.000 2.124 473 Q HA -0.201 4.139 4.340 0.000 0.000 0.202 473 Q C 1.528 177.615 176.000 0.145 0.000 0.977 473 Q CA 1.670 57.544 55.803 0.119 0.000 0.850 473 Q CB -0.089 28.676 28.738 0.044 0.000 0.901 473 Q HN 0.614 nan 8.270 nan 0.000 0.429 474 D N -0.776 119.631 120.400 0.012 0.000 2.149 474 D HA -0.148 4.492 4.640 0.000 0.000 0.201 474 D C 1.782 178.017 176.300 -0.109 0.000 0.972 474 D CA 0.894 54.853 54.000 -0.068 0.000 0.835 474 D CB -0.197 40.512 40.800 -0.152 0.000 0.966 474 D HN 0.367 nan 8.370 nan 0.000 0.476 475 H N 0.484 119.477 119.070 -0.127 0.000 2.357 475 H HA 0.038 4.594 4.556 0.000 0.000 0.301 475 H C 2.369 177.382 175.328 -0.524 0.000 1.082 475 H CA 0.476 56.288 56.048 -0.393 0.000 1.342 475 H CB -0.204 29.451 29.762 -0.178 0.000 1.389 475 H HN 0.141 nan 8.280 nan 0.000 0.511 476 L N -0.265 120.996 121.223 0.062 0.000 2.127 476 L HA -0.205 4.135 4.340 0.000 0.000 0.211 476 L C 2.073 178.960 176.870 0.027 0.000 1.089 476 L CA 1.029 55.949 54.840 0.132 0.000 0.757 476 L CB -0.332 41.883 42.059 0.259 0.000 0.899 476 L HN 0.151 nan 8.230 nan 0.000 0.434 477 F N -0.723 119.180 119.950 -0.079 0.000 2.456 477 F HA -0.107 4.420 4.527 -0.000 0.000 0.298 477 F C 2.168 177.904 175.800 -0.107 0.000 1.104 477 F CA 0.687 58.652 58.000 -0.059 0.000 1.435 477 F CB -0.189 38.793 39.000 -0.030 0.000 1.078 477 F HN -0.050 nan 8.300 nan 0.000 0.546 478 L N -1.404 119.755 121.223 -0.106 0.000 1.988 478 L HA -0.207 4.133 4.340 0.000 0.000 0.207 478 L C 2.276 179.125 176.870 -0.036 0.000 1.071 478 L CA 1.099 55.846 54.840 -0.156 0.000 0.744 478 L CB -0.750 41.092 42.059 -0.362 0.000 0.893 478 L HN 0.012 nan 8.230 nan 0.000 0.433 479 F N 0.085 120.075 119.950 0.067 0.000 2.346 479 F HA -0.159 4.368 4.527 0.000 0.000 0.301 479 F C 1.436 177.230 175.800 -0.009 0.000 1.070 479 F CA 0.735 58.751 58.000 0.027 0.000 1.407 479 F CB -1.057 37.956 39.000 0.021 0.000 1.072 479 F HN 0.164 nan 8.300 nan 0.000 0.543 480 R N 0.848 121.402 120.500 0.090 0.000 3.267 480 R HA -0.198 4.142 4.340 0.000 0.000 0.254 480 R C -0.035 176.247 176.300 -0.030 0.000 0.993 480 R CA 0.642 56.739 56.100 -0.006 0.000 0.670 480 R CB -1.777 28.550 30.300 0.044 0.000 1.125 480 R HN 0.575 nan 8.270 nan 0.000 0.434 481 I N -1.996 118.528 120.570 -0.076 0.000 3.833 481 I HA 0.249 4.419 4.170 0.000 0.000 0.328 481 I C 0.270 176.228 176.117 -0.265 0.000 1.554 481 I CA -0.312 60.928 61.300 -0.100 0.000 1.116 481 I CB 0.910 38.908 38.000 -0.004 0.000 1.182 481 I HN 0.197 nan 8.210 nan 0.000 0.459 482 T N -1.750 112.553 114.554 -0.419 0.000 2.945 482 T HA 0.453 4.803 4.350 0.000 0.000 0.286 482 T C 0.220 174.618 174.700 -0.504 0.000 1.025 482 T CA -0.481 61.175 62.100 -0.741 0.000 1.039 482 T CB 2.046 70.330 68.868 -0.972 0.000 1.068 482 T HN 0.192 nan 8.240 nan 0.000 0.497 483 S N 0.167 115.550 115.700 -0.529 0.000 2.576 483 S HA 0.058 4.528 4.470 0.000 0.000 0.272 483 S C 0.572 175.132 174.600 -0.068 0.000 1.352 483 S CA -0.105 57.995 58.200 -0.167 0.000 1.021 483 S CB -0.302 62.907 63.200 0.016 0.000 0.887 483 S HN 0.748 nan 8.310 nan 0.000 0.542 484 D N 1.170 121.556 120.400 -0.023 0.000 2.224 484 D HA 0.065 4.705 4.640 0.000 0.000 0.205 484 D C 0.806 177.127 176.300 0.035 0.000 0.965 484 D CA 0.738 54.740 54.000 0.004 0.000 0.852 484 D CB 0.023 40.827 40.800 0.007 0.000 0.947 484 D HN 0.352 nan 8.370 nan 0.000 0.494 485 R N 1.378 121.905 120.500 0.045 0.000 2.390 485 R HA 0.230 4.570 4.340 0.000 0.000 0.291 485 R C -2.365 173.981 176.300 0.075 0.000 1.070 485 R CA -1.760 54.368 56.100 0.047 0.000 1.014 485 R CB 0.731 31.048 30.300 0.028 0.000 1.007 485 R HN -0.050 nan 8.270 nan 0.000 0.466 486 P HA -0.068 nan 4.420 nan 0.000 0.271 486 P C 0.391 177.625 177.300 -0.109 0.000 1.220 486 P CA -0.149 62.969 63.100 0.030 0.000 0.768 486 P CB 0.910 32.627 31.700 0.029 0.000 0.848 487 L N 4.092 125.147 121.223 -0.280 0.000 2.089 487 L HA -0.255 4.085 4.340 0.000 0.000 0.213 487 L C 2.085 178.600 176.870 -0.593 0.000 1.079 487 L CA 2.114 56.491 54.840 -0.772 0.000 0.758 487 L CB -1.169 40.146 42.059 -1.239 0.000 0.891 487 L HN 0.278 nan 8.230 nan 0.000 0.433 488 E N -0.023 120.032 120.200 -0.241 0.000 2.086 488 E HA -0.266 4.084 4.350 0.000 0.000 0.200 488 E C 2.137 178.712 176.600 -0.042 0.000 1.012 488 E CA 1.953 58.326 56.400 -0.044 0.000 0.812 488 E CB -0.276 29.435 29.700 0.019 0.000 0.743 488 E HN 0.616 nan 8.360 nan 0.000 0.453 489 E N -0.322 119.835 120.200 -0.072 0.000 2.085 489 E HA -0.191 4.159 4.350 0.000 0.000 0.194 489 E C 1.923 178.487 176.600 -0.060 0.000 0.994 489 E CA 0.933 57.308 56.400 -0.042 0.000 0.801 489 E CB -0.108 29.573 29.700 -0.032 0.000 0.743 489 E HN 0.100 nan 8.360 nan 0.000 0.453 490 L N -0.069 121.057 121.223 -0.162 0.000 2.046 490 L HA -0.178 4.162 4.340 0.000 0.000 0.208 490 L C 2.130 178.952 176.870 -0.081 0.000 1.077 490 L CA 1.515 56.254 54.840 -0.169 0.000 0.747 490 L CB -0.711 41.160 42.059 -0.313 0.000 0.896 490 L HN 0.100 nan 8.230 nan 0.000 0.432 491 F N -0.789 119.085 119.950 -0.128 0.000 2.102 491 F HA -0.169 4.358 4.527 -0.000 0.000 0.298 491 F C 2.441 178.202 175.800 -0.065 0.000 1.105 491 F CA 0.746 58.678 58.000 -0.113 0.000 1.239 491 F CB -1.029 37.903 39.000 -0.113 0.000 0.991 491 F HN -0.045 nan 8.300 nan 0.000 0.474 492 L N -0.057 121.260 121.223 0.156 0.000 2.042 492 L HA -0.249 4.091 4.340 0.000 0.000 0.210 492 L C 2.275 179.176 176.870 0.052 0.000 1.076 492 L CA 1.645 56.534 54.840 0.082 0.000 0.749 492 L CB -0.359 41.732 42.059 0.053 0.000 0.893 492 L HN 0.217 nan 8.230 nan 0.000 0.432 493 E N -0.917 119.308 120.200 0.042 0.000 2.106 493 E HA -0.297 4.053 4.350 0.000 0.000 0.192 493 E C 2.037 178.658 176.600 0.035 0.000 0.984 493 E CA 1.092 57.511 56.400 0.032 0.000 0.806 493 E CB -0.076 29.639 29.700 0.026 0.000 0.750 493 E HN 0.561 nan 8.360 nan 0.000 0.458 494 Q N 0.774 120.596 119.800 0.037 0.000 2.123 494 Q HA -0.108 4.232 4.340 0.000 0.000 0.199 494 Q C 2.274 178.260 176.000 -0.022 0.000 0.966 494 Q CA 0.682 56.485 55.803 0.001 0.000 0.845 494 Q CB 0.104 28.804 28.738 -0.064 0.000 0.907 494 Q HN 0.270 nan 8.270 nan 0.000 0.439 495 L N 0.518 121.741 121.223 -0.000 0.000 2.046 495 L HA -0.193 4.147 4.340 0.000 0.000 0.208 495 L C 2.026 178.899 176.870 0.005 0.000 1.077 495 L CA 1.399 56.239 54.840 -0.000 0.000 0.747 495 L CB -0.283 41.794 42.059 0.029 0.000 0.896 495 L HN 0.267 nan 8.230 nan 0.000 0.432 496 E N -0.010 120.199 120.200 0.013 0.000 2.409 496 E HA 0.003 4.353 4.350 0.000 0.000 0.198 496 E C 0.685 177.293 176.600 0.013 0.000 1.024 496 E CA 0.187 56.594 56.400 0.012 0.000 0.861 496 E CB 0.083 29.792 29.700 0.015 0.000 0.788 496 E HN 0.450 nan 8.360 nan 0.000 0.521 497 A N 2.278 125.107 122.820 0.015 0.000 2.252 497 A HA 0.417 4.737 4.320 0.000 0.000 0.305 497 A C -2.312 175.282 177.584 0.017 0.000 1.097 497 A CA -1.415 50.636 52.037 0.023 0.000 0.849 497 A CB 0.262 19.287 19.000 0.041 0.000 1.142 497 A HN -0.107 nan 8.150 nan 0.000 0.499 498 P HA 0.314 nan 4.420 nan 0.000 0.284 498 P C -2.612 174.706 177.300 0.030 0.000 1.253 498 P CA -1.157 61.955 63.100 0.021 0.000 0.800 498 P CB 0.363 32.076 31.700 0.022 0.000 0.961 499 P HA 0.092 nan 4.420 nan 0.000 0.270 499 P C -2.182 175.159 177.300 0.069 0.000 1.221 499 P CA -0.706 62.408 63.100 0.024 0.000 0.788 499 P CB -0.960 30.741 31.700 0.001 0.000 0.904 500 P HA 0.237 nan 4.420 nan 0.000 0.277 500 P C -2.455 174.887 177.300 0.071 0.000 1.276 500 P CA -1.778 61.395 63.100 0.122 0.000 0.788 500 P CB -1.281 30.534 31.700 0.192 0.000 1.114 501 P HA 0.198 nan 4.420 nan 0.000 0.258 501 P C -1.214 176.107 177.300 0.035 0.000 1.563 501 P CA 1.251 64.371 63.100 0.035 0.000 1.241 501 P CB -0.309 31.406 31.700 0.026 0.000 1.811 502 G N 0.000 108.820 108.800 0.033 0.000 5.446 502 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 502 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 502 G CA 0.000 45.117 45.100 0.028 0.000 0.502 502 G HN 0.000 nan 8.290 nan 0.000 0.925