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_F 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 0.000 175.818 175.800 0.029 0.000 0.967 238 F CA 0.000 58.023 58.000 0.038 0.000 1.383 238 F CB 0.000 39.005 39.000 0.009 0.000 1.145 239 S N 3.170 119.005 115.700 0.225 0.000 2.570 239 S HA 0.609 5.079 4.470 -0.000 0.000 0.270 239 S C 0.820 175.489 174.600 0.114 0.000 1.149 239 S CA -0.927 57.382 58.200 0.181 0.000 0.837 239 S CB 1.343 64.613 63.200 0.117 0.000 1.124 239 S HN 0.301 nan 8.310 nan 0.000 0.465 240 I N 1.084 121.714 120.570 0.101 0.000 2.335 240 I HA -0.193 3.977 4.170 -0.000 0.000 0.251 240 I C 2.213 178.342 176.117 0.020 0.000 1.129 240 I CA 1.514 62.843 61.300 0.049 0.000 1.402 240 I CB -0.513 37.499 38.000 0.020 0.000 1.069 240 I HN 0.670 nan 8.210 nan 0.000 0.424 241 E N 0.639 120.858 120.200 0.032 0.000 2.051 241 E HA -0.223 4.127 4.350 -0.000 0.000 0.192 241 E C 2.200 178.804 176.600 0.006 0.000 0.991 241 E CA 1.116 57.528 56.400 0.019 0.000 0.799 241 E CB -0.251 29.468 29.700 0.030 0.000 0.748 241 E HN 0.221 nan 8.360 nan 0.000 0.449 242 R N 0.373 120.876 120.500 0.005 0.000 2.062 242 R HA 0.066 4.405 4.340 -0.000 0.000 0.231 242 R C 2.271 178.552 176.300 -0.033 0.000 1.136 242 R CA 1.013 57.102 56.100 -0.019 0.000 0.948 242 R CB -0.642 29.636 30.300 -0.037 0.000 0.845 242 R HN 0.210 nan 8.270 nan 0.000 0.430 243 I N 0.286 120.837 120.570 -0.032 0.000 2.248 243 I HA -0.301 3.869 4.170 -0.000 0.000 0.248 243 I C 1.806 177.930 176.117 0.011 0.000 1.107 243 I CA 0.928 62.218 61.300 -0.018 0.000 1.373 243 I CB -0.317 37.688 38.000 0.007 0.000 1.055 243 I HN 0.153 nan 8.210 nan 0.000 0.418 244 I N 0.692 121.254 120.570 -0.013 0.000 2.252 244 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 244 I C 2.537 178.644 176.117 -0.017 0.000 1.102 244 I CA 1.572 62.854 61.300 -0.031 0.000 1.385 244 I CB -1.002 36.974 38.000 -0.040 0.000 1.064 244 I HN 0.357 nan 8.210 nan 0.000 0.414 245 E N 0.746 120.940 120.200 -0.010 0.000 2.118 245 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 245 E C 2.272 178.874 176.600 0.004 0.000 0.992 245 E CA 1.437 57.834 56.400 -0.006 0.000 0.804 245 E CB 0.095 29.790 29.700 -0.009 0.000 0.741 245 E HN 0.461 nan 8.360 nan 0.000 0.458 246 A N 1.001 123.830 122.820 0.016 0.000 1.858 246 A HA -0.241 4.079 4.320 -0.000 0.000 0.216 246 A C 1.936 179.599 177.584 0.132 0.000 1.190 246 A CA 1.723 53.790 52.037 0.050 0.000 0.617 246 A CB -0.543 18.461 19.000 0.006 0.000 0.827 246 A HN 0.295 nan 8.150 nan 0.000 0.443 247 E N -0.453 119.821 120.200 0.124 0.000 2.038 247 E HA -0.261 4.089 4.350 -0.000 0.000 0.195 247 E C 2.369 178.941 176.600 -0.046 0.000 1.000 247 E CA 1.610 57.988 56.400 -0.038 0.000 0.803 247 E CB -0.250 29.350 29.700 -0.166 0.000 0.750 247 E HN 0.720 nan 8.360 nan 0.000 0.448 248 Q N 0.330 120.110 119.800 -0.034 0.000 2.061 248 Q HA -0.172 4.168 4.340 -0.000 0.000 0.204 248 Q C 2.279 178.276 176.000 -0.005 0.000 0.984 248 Q CA 1.387 57.175 55.803 -0.024 0.000 0.846 248 Q CB -0.110 28.617 28.738 -0.019 0.000 0.902 248 Q HN 0.184 nan 8.270 nan 0.000 0.421 249 R N 0.043 120.547 120.500 0.005 0.000 2.081 249 R HA -0.077 4.263 4.340 -0.000 0.000 0.235 249 R C 2.276 178.590 176.300 0.023 0.000 1.131 249 R CA 1.086 57.193 56.100 0.012 0.000 0.960 249 R CB -0.380 29.926 30.300 0.009 0.000 0.856 249 R HN 0.200 nan 8.270 nan 0.000 0.436 250 A N 1.403 124.240 122.820 0.029 0.000 1.972 250 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 250 A C 2.015 179.623 177.584 0.040 0.000 1.169 250 A CA 1.527 53.590 52.037 0.042 0.000 0.635 250 A CB -0.377 18.659 19.000 0.060 0.000 0.810 250 A HN 0.466 nan 8.150 nan 0.000 0.446 251 E N -0.222 119.985 120.200 0.013 0.000 2.285 251 E HA -0.124 4.226 4.350 -0.000 0.000 0.194 251 E C 1.620 178.233 176.600 0.022 0.000 0.997 251 E CA 1.570 57.977 56.400 0.010 0.000 0.845 251 E CB -0.037 29.654 29.700 -0.014 0.000 0.782 251 E HN 0.680 nan 8.360 nan 0.000 0.491 252 T N -2.883 111.685 114.554 0.023 0.000 2.959 252 T HA 0.122 4.472 4.350 -0.000 0.000 0.254 252 T C 1.463 176.179 174.700 0.026 0.000 1.003 252 T CA -0.421 61.691 62.100 0.021 0.000 0.950 252 T CB 0.432 69.309 68.868 0.015 0.000 1.090 252 T HN -0.044 nan 8.240 nan 0.000 0.503 253 Q N 0.155 119.977 119.800 0.038 0.000 2.319 253 Q HA 0.310 4.650 4.340 -0.000 0.000 0.202 253 Q C 1.621 177.659 176.000 0.064 0.000 0.896 253 Q CA 0.159 55.987 55.803 0.043 0.000 0.942 253 Q CB -0.318 28.444 28.738 0.041 0.000 1.083 253 Q HN 0.599 nan 8.270 nan 0.000 0.510 254 C N -0.122 119.229 119.300 0.085 0.000 2.696 254 C HA 0.358 4.818 4.460 -0.000 0.000 0.264 254 C C 1.751 176.730 174.990 -0.019 0.000 1.288 254 C CA 0.212 59.297 59.018 0.112 0.000 1.717 254 C CB -0.882 27.017 27.740 0.266 0.000 1.893 254 C HN 0.714 nan 8.230 nan 0.000 0.577 255 G N 1.655 110.446 108.800 -0.014 0.000 2.629 255 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.313 255 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.313 255 G C 0.194 175.048 174.900 -0.077 0.000 1.217 255 G CA 0.859 45.932 45.100 -0.045 0.000 0.994 255 G HN 0.435 nan 8.290 nan 0.000 0.549 256 D N 1.745 122.077 120.400 -0.115 0.000 2.424 256 D HA 0.169 4.809 4.640 -0.000 0.000 0.220 256 D C 1.203 177.366 176.300 -0.228 0.000 1.150 256 D CA -0.049 53.872 54.000 -0.132 0.000 0.831 256 D CB 0.197 40.938 40.800 -0.098 0.000 0.981 256 D HN 0.328 nan 8.370 nan 0.000 0.500 257 R N 0.808 121.076 120.500 -0.386 0.000 2.590 257 R HA 0.441 4.781 4.340 -0.000 0.000 0.274 257 R C 0.011 175.879 176.300 -0.721 0.000 1.061 257 R CA 0.224 55.862 56.100 -0.770 0.000 1.081 257 R CB 0.875 30.312 30.300 -1.438 0.000 0.984 257 R HN -0.050 nan 8.270 nan 0.000 0.448 258 A N 2.587 125.092 122.820 -0.525 0.000 2.517 258 A HA 0.359 4.679 4.320 -0.000 0.000 0.297 258 A C -1.438 176.213 177.584 0.113 0.000 1.050 258 A CA -0.812 51.167 52.037 -0.096 0.000 0.694 258 A CB 1.394 20.357 19.000 -0.061 0.000 1.277 258 A HN 0.548 nan 8.150 nan 0.000 0.400 259 L N 2.844 124.231 121.223 0.274 0.000 2.315 259 L HA 0.531 4.871 4.340 -0.000 0.000 0.278 259 L C 0.593 177.511 176.870 0.080 0.000 1.088 259 L CA 0.103 55.062 54.840 0.199 0.000 0.899 259 L CB 0.045 42.209 42.059 0.174 0.000 1.277 259 L HN 0.680 nan 8.230 nan 0.000 0.431 260 T N 0.872 115.458 114.554 0.053 0.000 2.754 260 T HA 0.114 4.464 4.350 -0.000 0.000 0.282 260 T C 0.509 175.239 174.700 0.049 0.000 0.923 260 T CA -0.017 62.103 62.100 0.033 0.000 1.164 260 T CB -0.286 68.584 68.868 0.003 0.000 0.873 260 T HN 0.579 nan 8.240 nan 0.000 0.537 261 F N 3.487 123.349 119.950 -0.146 0.000 2.637 261 F HA 0.466 4.993 4.527 -0.000 0.000 0.284 261 F C -0.178 175.542 175.800 -0.133 0.000 1.105 261 F CA -0.715 57.160 58.000 -0.208 0.000 1.356 261 F CB 0.269 39.049 39.000 -0.367 0.000 1.096 261 F HN 0.403 nan 8.300 nan 0.000 0.616 262 L N 1.615 122.790 121.223 -0.080 0.000 2.309 262 L HA 0.754 5.094 4.340 -0.000 0.000 0.282 262 L C 0.183 177.006 176.870 -0.078 0.000 1.036 262 L CA -0.019 54.748 54.840 -0.121 0.000 0.806 262 L CB 1.215 43.292 42.059 0.030 0.000 1.220 262 L HN 0.077 nan 8.230 nan 0.000 0.429 263 R N 1.578 122.021 120.500 -0.094 0.000 2.604 263 R HA 0.682 5.022 4.340 -0.000 0.000 0.261 263 R C -0.458 175.820 176.300 -0.037 0.000 1.080 263 R CA -0.257 55.810 56.100 -0.055 0.000 0.917 263 R CB 0.213 30.472 30.300 -0.070 0.000 1.252 263 R HN 0.311 nan 8.270 nan 0.000 0.456 264 V N 1.380 121.288 119.914 -0.009 0.000 2.252 264 V HA 0.730 4.850 4.120 -0.000 0.000 0.167 264 V C 1.752 177.853 176.094 0.011 0.000 0.936 264 V CA 1.455 63.759 62.300 0.006 0.000 1.256 264 V CB -0.617 31.215 31.823 0.014 0.000 0.759 264 V HN 2.309 nan 8.190 nan 0.000 0.449 265 G N -0.407 108.406 108.800 0.022 0.000 2.655 265 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.680 265 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.680 265 G C -1.696 173.246 174.900 0.069 0.000 1.302 265 G CA -0.135 44.989 45.100 0.039 0.000 0.872 265 G HN 0.464 nan 8.290 nan 0.000 0.540 266 P HA -0.198 nan 4.420 nan 0.000 0.212 266 P C 1.417 178.784 177.300 0.112 0.000 1.178 266 P CA 2.329 65.493 63.100 0.107 0.000 0.915 266 P CB -0.114 31.679 31.700 0.155 0.000 0.788 267 Y N 0.894 121.192 120.300 -0.004 0.000 2.207 267 Y HA -0.064 4.486 4.550 -0.000 0.000 0.287 267 Y C 1.640 177.547 175.900 0.012 0.000 1.156 267 Y CA 0.493 58.595 58.100 0.003 0.000 1.182 267 Y CB -1.514 36.945 38.460 -0.002 0.000 0.979 267 Y HN -0.110 nan 8.280 nan 0.000 0.521 268 S N 0.602 116.400 115.700 0.162 0.000 2.702 268 S HA -0.103 4.367 4.470 -0.000 0.000 0.314 268 S C 0.960 175.606 174.600 0.077 0.000 1.244 268 S CA 0.301 58.563 58.200 0.103 0.000 1.058 268 S CB 0.200 63.438 63.200 0.064 0.000 0.783 268 S HN 0.258 nan 8.310 nan 0.000 0.503 269 T N 3.790 118.406 114.554 0.102 0.000 3.802 269 T HA 0.132 4.482 4.350 -0.000 0.000 0.243 269 T C 0.095 174.802 174.700 0.013 0.000 0.934 269 T CA 0.079 62.231 62.100 0.086 0.000 0.931 269 T CB -0.660 68.310 68.868 0.169 0.000 1.167 269 T HN 0.319 nan 8.240 nan 0.000 0.655 270 V N 2.245 122.150 119.914 -0.014 0.000 2.459 270 V HA 0.276 4.396 4.120 -0.000 0.000 0.295 270 V C 0.234 176.316 176.094 -0.019 0.000 1.029 270 V CA -1.246 61.017 62.300 -0.063 0.000 0.874 270 V CB 1.781 33.566 31.823 -0.063 0.000 0.985 270 V HN 0.310 nan 8.190 nan 0.000 0.438 271 Q N 6.312 126.106 119.800 -0.011 0.000 2.349 271 Q HA 0.090 4.430 4.340 -0.000 0.000 0.287 271 Q C -1.298 174.726 176.000 0.041 0.000 1.044 271 Q CA -1.387 54.434 55.803 0.029 0.000 0.918 271 Q CB 0.674 29.454 28.738 0.070 0.000 1.242 271 Q HN 0.461 nan 8.270 nan 0.000 0.405 272 P HA -0.227 nan 4.420 nan 0.000 0.216 272 P C 0.409 177.696 177.300 -0.021 0.000 1.150 272 P CA 1.278 64.378 63.100 -0.000 0.000 0.843 272 P CB 0.363 32.057 31.700 -0.010 0.000 0.787 273 D N -0.717 119.661 120.400 -0.035 0.000 2.123 273 D HA -0.166 4.474 4.640 -0.000 0.000 0.196 273 D C 1.391 177.516 176.300 -0.291 0.000 0.992 273 D CA 1.337 55.232 54.000 -0.176 0.000 0.833 273 D CB -0.424 40.241 40.800 -0.226 0.000 0.954 273 D HN 0.353 nan 8.370 nan 0.000 0.455 274 Y N 0.476 120.755 120.300 -0.036 0.000 2.524 274 Y HA 0.173 4.723 4.550 -0.000 0.000 0.266 274 Y C 1.904 177.785 175.900 -0.033 0.000 1.180 274 Y CA -0.257 57.821 58.100 -0.037 0.000 1.244 274 Y CB 0.347 38.769 38.460 -0.062 0.000 1.125 274 Y HN -0.195 nan 8.280 nan 0.000 0.524 275 K N 0.080 120.523 120.400 0.071 0.000 2.063 275 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 275 K C 2.378 179.008 176.600 0.050 0.000 1.048 275 K CA 1.346 57.659 56.287 0.045 0.000 0.928 275 K CB -0.483 32.028 32.500 0.020 0.000 0.713 275 K HN 0.514 nan 8.250 nan 0.000 0.442 276 G N 1.347 110.169 108.800 0.037 0.000 2.459 276 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.217 276 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.217 276 G C 1.643 176.597 174.900 0.091 0.000 1.183 276 G CA 1.196 46.323 45.100 0.045 0.000 0.776 276 G HN 0.379 nan 8.290 nan 0.000 0.552 277 A N -0.001 122.894 122.820 0.126 0.000 1.883 277 A HA 0.019 4.339 4.320 -0.000 0.000 0.217 277 A C 2.628 180.325 177.584 0.187 0.000 1.186 277 A CA 2.093 54.245 52.037 0.193 0.000 0.624 277 A CB -0.789 18.366 19.000 0.259 0.000 0.822 277 A HN 0.312 nan 8.150 nan 0.000 0.444 278 V N 1.030 121.018 119.914 0.123 0.000 2.407 278 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 278 V C 2.950 179.103 176.094 0.098 0.000 1.055 278 V CA 2.323 64.673 62.300 0.083 0.000 1.049 278 V CB -0.873 30.957 31.823 0.011 0.000 0.662 278 V HN 0.826 nan 8.190 nan 0.000 0.455 279 S N 0.825 116.574 115.700 0.080 0.000 2.423 279 S HA -0.060 4.410 4.470 -0.000 0.000 0.231 279 S C 2.033 176.674 174.600 0.069 0.000 1.014 279 S CA 1.111 59.347 58.200 0.060 0.000 0.965 279 S CB -0.334 62.889 63.200 0.040 0.000 0.785 279 S HN 0.546 nan 8.310 nan 0.000 0.495 280 A N 1.837 124.724 122.820 0.112 0.000 1.898 280 A HA 0.162 4.482 4.320 -0.000 0.000 0.216 280 A C 2.175 179.806 177.584 0.079 0.000 1.181 280 A CA 1.341 53.444 52.037 0.110 0.000 0.620 280 A CB -0.807 18.326 19.000 0.221 0.000 0.819 280 A HN 0.526 nan 8.150 nan 0.000 0.442 281 L N -0.208 121.145 121.223 0.217 0.000 2.083 281 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 281 L C 2.383 179.317 176.870 0.108 0.000 1.083 281 L CA 2.048 57.033 54.840 0.242 0.000 0.752 281 L CB -0.895 41.372 42.059 0.346 0.000 0.899 281 L HN 0.446 nan 8.230 nan 0.000 0.433 282 C N -0.720 118.635 119.300 0.093 0.000 2.429 282 C HA -0.186 4.274 4.460 -0.000 0.000 0.277 282 C C 2.771 177.779 174.990 0.030 0.000 1.262 282 C CA 1.156 60.216 59.018 0.070 0.000 1.733 282 C CB -0.892 26.876 27.740 0.048 0.000 2.010 282 C HN 0.667 nan 8.230 nan 0.000 0.483 283 Q N 0.233 120.028 119.800 -0.008 0.000 2.124 283 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 283 Q C 2.224 178.181 176.000 -0.072 0.000 0.977 283 Q CA 1.622 57.401 55.803 -0.039 0.000 0.850 283 Q CB -0.027 28.678 28.738 -0.055 0.000 0.901 283 Q HN 0.560 nan 8.270 nan 0.000 0.429 284 V N -0.269 119.557 119.914 -0.146 0.000 2.261 284 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 284 V C 2.251 178.320 176.094 -0.042 0.000 1.047 284 V CA 1.638 63.819 62.300 -0.197 0.000 1.015 284 V CB -0.423 31.132 31.823 -0.446 0.000 0.642 284 V HN 0.253 nan 8.190 nan 0.000 0.446 285 V N 0.598 120.532 119.914 0.034 0.000 2.343 285 V HA -0.226 3.893 4.120 -0.000 0.000 0.247 285 V C 2.256 178.423 176.094 0.122 0.000 1.051 285 V CA 2.017 64.394 62.300 0.127 0.000 1.036 285 V CB -0.911 31.039 31.823 0.212 0.000 0.654 285 V HN 0.574 nan 8.190 nan 0.000 0.451 286 N N 0.282 119.032 118.700 0.084 0.000 2.289 286 N HA -0.135 4.605 4.740 -0.000 0.000 0.184 286 N C 1.776 177.341 175.510 0.091 0.000 1.016 286 N CA 1.149 54.246 53.050 0.079 0.000 0.872 286 N CB -0.201 38.315 38.487 0.048 0.000 0.973 286 N HN 0.554 nan 8.380 nan 0.000 0.433 287 K N 0.739 121.174 120.400 0.057 0.000 2.116 287 K HA 0.027 4.347 4.320 -0.000 0.000 0.203 287 K C 1.893 178.565 176.600 0.119 0.000 1.052 287 K CA 0.636 56.960 56.287 0.061 0.000 0.952 287 K CB 0.021 32.517 32.500 -0.007 0.000 0.729 287 K HN 0.268 nan 8.250 nan 0.000 0.446 288 Q N 0.666 120.525 119.800 0.099 0.000 2.230 288 Q HA -0.043 4.297 4.340 -0.000 0.000 0.202 288 Q C 2.094 178.175 176.000 0.135 0.000 0.963 288 Q CA 0.779 56.645 55.803 0.105 0.000 0.866 288 Q CB 0.050 28.847 28.738 0.099 0.000 0.931 288 Q HN 0.297 nan 8.270 nan 0.000 0.452 289 L N -0.488 120.830 121.223 0.159 0.000 2.072 289 L HA -0.152 4.188 4.340 -0.000 0.000 0.205 289 L C 2.217 179.182 176.870 0.159 0.000 1.079 289 L CA 0.918 55.853 54.840 0.157 0.000 0.752 289 L CB -0.300 41.807 42.059 0.081 0.000 0.906 289 L HN 0.209 nan 8.230 nan 0.000 0.436 290 F N 0.827 120.805 119.950 0.047 0.000 2.095 290 F HA -0.305 4.222 4.527 -0.000 0.000 0.298 290 F C 2.626 178.443 175.800 0.028 0.000 1.104 290 F CA 1.783 59.806 58.000 0.038 0.000 1.232 290 F CB -0.146 38.865 39.000 0.018 0.000 0.987 290 F HN 0.052 nan 8.300 nan 0.000 0.475 291 Q N -0.293 119.648 119.800 0.234 0.000 2.135 291 Q HA -0.274 4.065 4.340 -0.000 0.000 0.204 291 Q C 2.370 178.382 176.000 0.019 0.000 0.981 291 Q CA 2.083 57.961 55.803 0.125 0.000 0.856 291 Q CB -0.354 28.451 28.738 0.111 0.000 0.902 291 Q HN 0.568 nan 8.270 nan 0.000 0.425 292 M N 0.138 119.749 119.600 0.019 0.000 2.108 292 M HA -0.185 4.295 4.480 -0.000 0.000 0.261 292 M C 1.901 178.166 176.300 -0.059 0.000 1.066 292 M CA 1.345 56.656 55.300 0.019 0.000 1.107 292 M CB 0.041 32.667 32.600 0.043 0.000 1.356 292 M HN 0.102 nan 8.290 nan 0.000 0.406 293 V N 0.858 120.672 119.914 -0.166 0.000 2.343 293 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 293 V C 2.304 178.212 176.094 -0.310 0.000 1.051 293 V CA 1.799 63.923 62.300 -0.293 0.000 1.036 293 V CB -0.838 30.815 31.823 -0.284 0.000 0.654 293 V HN 0.476 nan 8.190 nan 0.000 0.451 294 E N -0.696 119.343 120.200 -0.268 0.000 2.208 294 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 294 E C 1.947 178.457 176.600 -0.150 0.000 0.988 294 E CA 1.143 57.420 56.400 -0.204 0.000 0.828 294 E CB -0.390 29.226 29.700 -0.140 0.000 0.763 294 E HN 0.805 nan 8.360 nan 0.000 0.478 295 Y N 1.618 121.770 120.300 -0.247 0.000 2.114 295 Y HA -0.164 4.385 4.550 -0.000 0.000 0.284 295 Y C 2.280 177.960 175.900 -0.366 0.000 1.143 295 Y CA 1.771 59.722 58.100 -0.249 0.000 1.135 295 Y CB -0.697 37.630 38.460 -0.221 0.000 0.980 295 Y HN -0.026 nan 8.280 nan 0.000 0.499 296 A N 0.973 123.293 122.820 -0.833 0.000 1.940 296 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 296 A C 2.366 179.294 177.584 -1.092 0.000 1.176 296 A CA 1.966 53.184 52.037 -1.365 0.000 0.631 296 A CB -0.952 17.020 19.000 -1.713 0.000 0.814 296 A HN 0.609 nan 8.150 nan 0.000 0.446 297 R N -0.665 119.461 120.500 -0.624 0.000 2.139 297 R HA -0.068 4.272 4.340 -0.000 0.000 0.243 297 R C 1.722 177.902 176.300 -0.199 0.000 1.145 297 R CA 2.148 58.084 56.100 -0.274 0.000 0.976 297 R CB -0.342 29.850 30.300 -0.180 0.000 0.866 297 R HN 0.520 nan 8.270 nan 0.000 0.449 298 M N -0.153 119.288 119.600 -0.265 0.000 2.495 298 M HA 0.163 4.643 4.480 -0.000 0.000 0.237 298 M C -0.172 175.997 176.300 -0.218 0.000 1.131 298 M CA -0.136 55.052 55.300 -0.186 0.000 1.032 298 M CB 0.513 33.032 32.600 -0.135 0.000 1.513 298 M HN 0.062 nan 8.290 nan 0.000 0.488 299 M N 1.588 120.987 119.600 -0.336 0.000 2.217 299 M HA 0.259 4.739 4.480 -0.000 0.000 0.354 299 M C -2.168 174.090 176.300 -0.070 0.000 1.225 299 M CA -2.252 52.875 55.300 -0.288 0.000 1.137 299 M CB -0.362 31.941 32.600 -0.494 0.000 1.576 299 M HN -0.264 nan 8.290 nan 0.000 0.461 300 P HA -0.090 nan 4.420 nan 0.000 0.259 300 P C 0.055 177.505 177.300 0.251 0.000 1.163 300 P CA 0.974 64.047 63.100 -0.045 0.000 0.760 300 P CB -0.017 31.349 31.700 -0.557 0.000 0.762 301 H N -0.747 118.326 119.070 0.005 0.000 4.188 301 H HA -0.281 4.275 4.556 -0.000 0.000 0.157 301 H C 1.139 176.512 175.328 0.076 0.000 0.845 301 H CA 1.037 57.108 56.048 0.039 0.000 1.246 301 H CB -1.728 28.050 29.762 0.028 0.000 0.933 301 H HN 0.431 nan 8.280 nan 0.000 0.413 302 F N 1.864 121.885 119.950 0.119 0.000 2.069 302 F HA -0.087 4.440 4.527 -0.000 0.000 0.298 302 F C 2.563 178.358 175.800 -0.007 0.000 1.113 302 F CA 2.048 60.080 58.000 0.054 0.000 1.214 302 F CB -0.271 38.701 39.000 -0.046 0.000 0.978 302 F HN 0.184 nan 8.300 nan 0.000 0.474 303 A N -0.481 122.478 122.820 0.231 0.000 2.172 303 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 303 A C 1.752 179.325 177.584 -0.019 0.000 1.154 303 A CA 1.065 53.163 52.037 0.102 0.000 0.701 303 A CB -0.509 18.544 19.000 0.089 0.000 0.789 303 A HN 0.555 nan 8.150 nan 0.000 0.465 304 Q N -0.202 119.578 119.800 -0.033 0.000 2.425 304 Q HA 0.118 4.457 4.340 -0.000 0.000 0.204 304 Q C 0.862 176.819 176.000 -0.071 0.000 0.933 304 Q CA 0.681 56.451 55.803 -0.055 0.000 0.939 304 Q CB -1.074 27.622 28.738 -0.070 0.000 1.044 304 Q HN 0.626 nan 8.270 nan 0.000 0.513 305 V N -1.172 118.670 119.914 -0.121 0.000 3.109 305 V HA 0.547 4.666 4.120 -0.000 0.000 0.317 305 V C -2.407 173.606 176.094 -0.135 0.000 1.074 305 V CA -2.576 59.648 62.300 -0.128 0.000 1.033 305 V CB 0.679 32.401 31.823 -0.169 0.000 1.111 305 V HN -0.107 nan 8.190 nan 0.000 0.458 306 P HA 0.121 nan 4.420 nan 0.000 0.266 306 P C 1.032 178.270 177.300 -0.104 0.000 1.195 306 P CA 0.051 63.100 63.100 -0.084 0.000 0.768 306 P CB 0.855 32.520 31.700 -0.058 0.000 0.838 307 L N 1.794 122.972 121.223 -0.074 0.000 2.051 307 L HA -0.258 4.082 4.340 -0.000 0.000 0.214 307 L C 1.920 178.759 176.870 -0.053 0.000 1.076 307 L CA 1.846 56.648 54.840 -0.062 0.000 0.758 307 L CB -0.627 41.416 42.059 -0.027 0.000 0.890 307 L HN 0.347 nan 8.230 nan 0.000 0.433 308 D N -0.254 120.123 120.400 -0.037 0.000 2.133 308 D HA -0.206 4.434 4.640 -0.000 0.000 0.195 308 D C 1.785 178.064 176.300 -0.035 0.000 0.997 308 D CA 1.361 55.349 54.000 -0.020 0.000 0.840 308 D CB -0.314 40.478 40.800 -0.013 0.000 0.947 308 D HN 0.352 nan 8.370 nan 0.000 0.452 309 D N 0.353 120.710 120.400 -0.072 0.000 2.144 309 D HA -0.092 4.548 4.640 -0.000 0.000 0.200 309 D C 2.130 178.334 176.300 -0.161 0.000 0.978 309 D CA 0.633 54.574 54.000 -0.099 0.000 0.833 309 D CB -0.240 40.489 40.800 -0.119 0.000 0.961 309 D HN 0.340 nan 8.370 nan 0.000 0.470 310 Q N 0.127 119.778 119.800 -0.250 0.000 2.124 310 Q HA -0.084 4.256 4.340 -0.000 0.000 0.202 310 Q C 2.314 178.281 176.000 -0.056 0.000 0.977 310 Q CA 0.750 56.335 55.803 -0.363 0.000 0.850 310 Q CB 0.083 28.604 28.738 -0.361 0.000 0.901 310 Q HN 0.150 nan 8.270 nan 0.000 0.429 311 V N 0.979 120.883 119.914 -0.018 0.000 2.358 311 V HA -0.250 3.869 4.120 -0.000 0.000 0.246 311 V C 2.099 178.238 176.094 0.075 0.000 1.047 311 V CA 1.534 63.868 62.300 0.057 0.000 1.035 311 V CB -0.374 31.502 31.823 0.088 0.000 0.658 311 V HN 0.356 nan 8.190 nan 0.000 0.452 312 I N -0.536 120.061 120.570 0.045 0.000 2.286 312 I HA -0.246 3.924 4.170 -0.000 0.000 0.248 312 I C 2.294 178.452 176.117 0.068 0.000 1.115 312 I CA 1.462 62.801 61.300 0.064 0.000 1.392 312 I CB -0.286 37.736 38.000 0.037 0.000 1.065 312 I HN 0.269 nan 8.210 nan 0.000 0.418 313 L N 0.137 121.384 121.223 0.041 0.000 2.017 313 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 313 L C 2.533 179.444 176.870 0.069 0.000 1.073 313 L CA 1.398 56.281 54.840 0.072 0.000 0.745 313 L CB -0.543 41.582 42.059 0.109 0.000 0.894 313 L HN 0.246 nan 8.230 nan 0.000 0.432 314 L N -0.174 121.039 121.223 -0.016 0.000 2.046 314 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 314 L C 2.651 179.546 176.870 0.042 0.000 1.077 314 L CA 1.059 55.752 54.840 -0.245 0.000 0.747 314 L CB -0.421 41.052 42.059 -0.976 0.000 0.896 314 L HN 0.195 nan 8.230 nan 0.000 0.432 315 K N 0.710 121.247 120.400 0.229 0.000 2.209 315 K HA -0.116 4.204 4.320 -0.000 0.000 0.204 315 K C 1.794 178.644 176.600 0.417 0.000 1.048 315 K CA 1.522 58.088 56.287 0.465 0.000 0.940 315 K CB -0.117 32.577 32.500 0.323 0.000 0.729 315 K HN 0.244 nan 8.250 nan 0.000 0.451 316 A N -0.739 122.225 122.820 0.240 0.000 2.095 316 A HA 0.367 4.687 4.320 -0.000 0.000 0.212 316 A C 1.908 179.558 177.584 0.111 0.000 1.162 316 A CA 0.838 52.970 52.037 0.157 0.000 0.753 316 A CB -0.078 18.982 19.000 0.101 0.000 0.840 316 A HN 0.332 nan 8.150 nan 0.000 0.468 317 A N -0.743 122.158 122.820 0.134 0.000 2.382 317 A HA 0.233 4.553 4.320 -0.000 0.000 0.228 317 A C 1.738 179.389 177.584 0.112 0.000 1.217 317 A CA 0.411 52.494 52.037 0.077 0.000 0.923 317 A CB -0.689 18.341 19.000 0.050 0.000 0.979 317 A HN 0.871 nan 8.150 nan 0.000 0.515 318 W N 1.025 122.349 121.300 0.040 0.000 2.317 318 W HA -0.230 4.430 4.660 -0.000 0.000 0.318 318 W C 1.245 177.802 176.519 0.064 0.000 1.227 318 W CA 1.587 58.970 57.345 0.062 0.000 1.269 318 W CB -1.169 28.388 29.460 0.162 0.000 1.155 318 W HN 0.246 nan 8.180 nan 0.000 0.484 319 I N 1.553 121.676 120.570 -0.745 0.000 2.226 319 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 319 I C 2.650 178.609 176.117 -0.264 0.000 1.100 319 I CA 2.033 62.897 61.300 -0.727 0.000 1.374 319 I CB -0.639 36.826 38.000 -0.891 0.000 1.057 319 I HN 0.031 nan 8.210 nan 0.000 0.413 320 E N 0.745 120.836 120.200 -0.182 0.000 2.153 320 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 320 E C 2.331 178.901 176.600 -0.051 0.000 0.988 320 E CA 1.029 57.376 56.400 -0.090 0.000 0.811 320 E CB -0.067 29.596 29.700 -0.062 0.000 0.746 320 E HN 0.497 nan 8.360 nan 0.000 0.466 321 L N 0.582 121.787 121.223 -0.029 0.000 2.056 321 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 321 L C 2.419 179.278 176.870 -0.018 0.000 1.078 321 L CA 0.763 55.586 54.840 -0.028 0.000 0.749 321 L CB -0.309 41.745 42.059 -0.008 0.000 0.901 321 L HN 0.173 nan 8.230 nan 0.000 0.433 322 L N -0.370 120.869 121.223 0.026 0.000 2.027 322 L HA -0.219 4.121 4.340 -0.000 0.000 0.206 322 L C 2.500 179.392 176.870 0.037 0.000 1.074 322 L CA 1.422 56.296 54.840 0.057 0.000 0.745 322 L CB -0.434 41.702 42.059 0.128 0.000 0.898 322 L HN 0.231 nan 8.230 nan 0.000 0.433 323 I N 0.041 120.615 120.570 0.007 0.000 2.361 323 I HA -0.255 3.914 4.170 -0.000 0.000 0.251 323 I C 2.775 178.904 176.117 0.021 0.000 1.133 323 I CA 0.973 62.280 61.300 0.012 0.000 1.413 323 I CB -0.405 37.586 38.000 -0.015 0.000 1.073 323 I HN 0.203 nan 8.210 nan 0.000 0.424 324 A N 0.939 123.763 122.820 0.006 0.000 1.930 324 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 324 A C 2.024 179.637 177.584 0.049 0.000 1.175 324 A CA 2.067 54.113 52.037 0.014 0.000 0.627 324 A CB -0.916 18.069 19.000 -0.026 0.000 0.815 324 A HN 0.476 nan 8.150 nan 0.000 0.443 325 N N -0.219 118.499 118.700 0.030 0.000 2.188 325 N HA -0.119 4.621 4.740 -0.000 0.000 0.184 325 N C 1.757 177.352 175.510 0.142 0.000 1.018 325 N CA 1.539 54.629 53.050 0.066 0.000 0.858 325 N CB -0.229 38.270 38.487 0.020 0.000 0.989 325 N HN 0.476 nan 8.380 nan 0.000 0.426 326 V N -1.101 118.879 119.914 0.111 0.000 2.453 326 V HA 0.020 4.140 4.120 -0.000 0.000 0.247 326 V C 2.126 178.281 176.094 0.103 0.000 1.048 326 V CA 1.572 63.944 62.300 0.120 0.000 1.049 326 V CB -0.959 30.922 31.823 0.097 0.000 0.672 326 V HN 0.191 nan 8.190 nan 0.000 0.457 327 A N 0.435 123.309 122.820 0.089 0.000 1.877 327 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 327 A C 2.148 179.795 177.584 0.105 0.000 1.186 327 A CA 1.932 54.011 52.037 0.069 0.000 0.620 327 A CB -1.200 17.839 19.000 0.065 0.000 0.822 327 A HN 0.888 nan 8.150 nan 0.000 0.443 328 W N 0.294 121.576 121.300 -0.029 0.000 2.363 328 W HA -0.188 4.472 4.660 -0.000 0.000 0.296 328 W C 1.796 178.281 176.519 -0.056 0.000 1.212 328 W CA 1.676 58.996 57.345 -0.040 0.000 1.260 328 W CB -0.618 28.816 29.460 -0.043 0.000 1.131 328 W HN 0.387 nan 8.180 nan 0.000 0.530 329 C N 0.838 120.188 119.300 0.084 0.000 2.432 329 C HA -0.106 4.354 4.460 -0.000 0.000 0.280 329 C C 2.769 177.628 174.990 -0.219 0.000 1.353 329 C CA 1.599 60.572 59.018 -0.075 0.000 1.766 329 C CB -1.305 26.496 27.740 0.101 0.000 1.924 329 C HN 0.290 nan 8.230 nan 0.000 0.509 330 S N 0.667 116.328 115.700 -0.064 0.000 2.522 330 S HA 0.092 4.562 4.470 -0.000 0.000 0.227 330 S C 1.525 176.044 174.600 -0.135 0.000 0.986 330 S CA 0.509 58.705 58.200 -0.008 0.000 0.929 330 S CB -0.272 62.952 63.200 0.040 0.000 0.769 330 S HN 0.593 nan 8.310 nan 0.000 0.529 331 I N 0.785 121.208 120.570 -0.245 0.000 2.163 331 I HA -0.158 4.012 4.170 -0.000 0.000 0.243 331 I C 2.388 178.343 176.117 -0.270 0.000 1.085 331 I CA 0.926 62.066 61.300 -0.267 0.000 1.347 331 I CB -0.502 37.247 38.000 -0.418 0.000 1.044 331 I HN 0.191 nan 8.210 nan 0.000 0.408 332 V N 1.074 120.762 119.914 -0.376 0.000 2.439 332 V HA -0.289 3.831 4.120 -0.000 0.000 0.253 332 V C 2.113 178.068 176.094 -0.230 0.000 1.074 332 V CA 2.476 64.568 62.300 -0.346 0.000 1.076 332 V CB -0.390 31.141 31.823 -0.486 0.000 0.664 332 V HN 0.648 nan 8.190 nan 0.000 0.461 333 S N -1.286 114.312 115.700 -0.171 0.000 2.618 333 S HA 0.400 4.870 4.470 -0.000 0.000 0.242 333 S C 0.150 174.761 174.600 0.018 0.000 0.972 333 S CA -0.501 57.701 58.200 0.004 0.000 1.004 333 S CB -0.306 63.035 63.200 0.235 0.000 0.778 333 S HN 0.457 nan 8.310 nan 0.000 0.459 361 P HA 0.188 nan 4.420 nan 0.000 0.271 361 P C -0.070 177.356 177.300 0.210 0.000 1.244 361 P CA 0.340 63.517 63.100 0.128 0.000 0.793 361 P CB 0.724 32.483 31.700 0.099 0.000 0.984 362 Q N -0.868 119.073 119.800 0.235 0.000 2.245 362 Q HA 0.121 4.461 4.340 -0.000 0.000 0.250 362 Q C 0.918 177.188 176.000 0.449 0.000 0.830 362 Q CA 0.313 56.309 55.803 0.322 0.000 0.950 362 Q CB 0.260 29.140 28.738 0.236 0.000 1.124 362 Q HN 0.701 nan 8.270 nan 0.000 0.502 363 Q N -0.160 119.808 119.800 0.280 0.000 2.312 363 Q HA 0.709 5.049 4.340 -0.000 0.000 0.263 363 Q C -1.619 174.381 176.000 -0.001 0.000 0.995 363 Q CA -0.931 54.936 55.803 0.107 0.000 0.853 363 Q CB 2.260 30.995 28.738 -0.004 0.000 1.300 363 Q HN 0.372 nan 8.270 nan 0.000 0.448 364 L N 2.981 124.116 121.223 -0.146 0.000 2.343 364 L HA 0.509 4.849 4.340 -0.000 0.000 0.278 364 L C -1.734 175.057 176.870 -0.132 0.000 0.996 364 L CA -0.220 54.507 54.840 -0.189 0.000 0.831 364 L CB 0.776 42.561 42.059 -0.456 0.000 1.232 364 L HN 0.431 nan 8.230 nan 0.000 0.413 365 F N 5.071 124.971 119.950 -0.083 0.000 2.404 365 F HA 0.372 4.899 4.527 -0.000 0.000 0.339 365 F C 0.697 176.515 175.800 0.030 0.000 1.105 365 F CA -0.387 57.586 58.000 -0.046 0.000 1.087 365 F CB 1.407 40.380 39.000 -0.045 0.000 1.143 365 F HN 0.357 nan 8.300 nan 0.000 0.491 366 L N 1.804 123.173 121.223 0.243 0.000 2.470 366 L HA 0.245 4.585 4.340 -0.000 0.000 0.219 366 L C 0.313 177.319 176.870 0.226 0.000 1.071 366 L CA 0.636 55.624 54.840 0.247 0.000 0.850 366 L CB -0.502 41.756 42.059 0.333 0.000 1.040 366 L HN 0.561 nan 8.230 nan 0.000 0.475 367 N N -2.665 116.198 118.700 0.272 0.000 3.229 367 N HA 0.391 5.131 4.740 -0.000 0.000 0.315 367 N C 0.298 175.961 175.510 0.256 0.000 1.520 367 N CA 0.223 53.404 53.050 0.218 0.000 0.769 367 N CB 0.714 39.318 38.487 0.195 0.000 1.766 367 N HN -0.169 nan 8.380 nan 0.000 0.618 368 Q N -0.360 119.542 119.800 0.171 0.000 2.365 368 Q HA 0.135 4.474 4.340 -0.000 0.000 0.203 368 Q C 1.057 177.166 176.000 0.183 0.000 0.929 368 Q CA 1.147 57.018 55.803 0.113 0.000 0.948 368 Q CB -0.412 28.358 28.738 0.055 0.000 1.043 368 Q HN 0.624 nan 8.270 nan 0.000 0.505 369 S N -2.960 112.889 115.700 0.248 0.000 2.590 369 S HA 0.301 4.771 4.470 -0.000 0.000 0.281 369 S C 0.042 174.731 174.600 0.149 0.000 1.068 369 S CA -0.209 58.114 58.200 0.206 0.000 1.193 369 S CB -0.345 62.936 63.200 0.134 0.000 1.040 369 S HN 0.466 nan 8.310 nan 0.000 0.544 370 F N 4.796 124.741 119.950 -0.009 0.000 2.390 370 F HA 0.699 5.226 4.527 -0.000 0.000 0.361 370 F C 0.073 175.678 175.800 -0.324 0.000 1.124 370 F CA 0.026 57.928 58.000 -0.162 0.000 1.149 370 F CB 0.991 39.917 39.000 -0.122 0.000 1.160 370 F HN 0.392 nan 8.300 nan 0.000 0.501 371 S N 4.400 119.534 115.700 -0.943 0.000 2.651 371 S HA 0.690 5.159 4.470 -0.000 0.000 0.279 371 S C -1.733 172.184 174.600 -1.139 0.000 1.148 371 S CA -0.761 56.800 58.200 -1.066 0.000 0.837 371 S CB 1.772 64.013 63.200 -1.598 0.000 1.138 371 S HN 0.453 nan 8.310 nan 0.000 0.478 372 Y N -0.140 119.849 120.300 -0.517 0.000 2.536 372 Y HA 0.564 5.114 4.550 -0.000 0.000 0.347 372 Y C 0.393 176.149 175.900 -0.239 0.000 1.000 372 Y CA -0.814 57.100 58.100 -0.310 0.000 1.051 372 Y CB 1.397 39.811 38.460 -0.077 0.000 1.259 372 Y HN 0.701 nan 8.280 nan 0.000 0.468 373 H N 1.245 120.406 119.070 0.152 0.000 2.479 373 H HA 0.297 4.853 4.556 -0.000 0.000 0.335 373 H C 1.027 176.300 175.328 -0.093 0.000 1.142 373 H CA -0.424 55.666 56.048 0.071 0.000 1.234 373 H CB 1.824 31.582 29.762 -0.007 0.000 1.503 373 H HN 0.701 nan 8.280 nan 0.000 0.510 374 R N 1.956 122.346 120.500 -0.184 0.000 2.185 374 R HA -0.196 4.143 4.340 -0.000 0.000 0.247 374 R C 1.081 177.080 176.300 -0.501 0.000 1.159 374 R CA 1.711 57.255 56.100 -0.926 0.000 0.988 374 R CB 0.133 30.039 30.300 -0.656 0.000 0.871 374 R HN 0.601 nan 8.270 nan 0.000 0.458 375 N N 0.044 118.613 118.700 -0.217 0.000 2.069 375 N HA -0.160 4.580 4.740 -0.000 0.000 0.191 375 N C 1.691 177.093 175.510 -0.180 0.000 1.031 375 N CA 1.845 54.799 53.050 -0.159 0.000 0.852 375 N CB -0.585 37.852 38.487 -0.084 0.000 1.018 375 N HN 0.136 nan 8.380 nan 0.000 0.423 376 S N 1.236 116.844 115.700 -0.153 0.000 2.359 376 S HA -0.061 4.409 4.470 -0.000 0.000 0.224 376 S C 2.249 176.685 174.600 -0.273 0.000 1.035 376 S CA 1.214 59.294 58.200 -0.199 0.000 1.018 376 S CB -0.465 62.633 63.200 -0.171 0.000 0.876 376 S HN 0.577 nan 8.310 nan 0.000 0.448 377 A N 1.482 124.121 122.820 -0.301 0.000 1.908 377 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 377 A C 2.069 179.519 177.584 -0.223 0.000 1.181 377 A CA 1.413 53.296 52.037 -0.258 0.000 0.627 377 A CB -0.769 18.026 19.000 -0.341 0.000 0.818 377 A HN 0.531 nan 8.150 nan 0.000 0.445 378 I N -1.037 119.386 120.570 -0.245 0.000 2.353 378 I HA -0.181 3.989 4.170 -0.000 0.000 0.248 378 I C 2.403 178.426 176.117 -0.156 0.000 1.119 378 I CA 1.574 62.770 61.300 -0.173 0.000 1.417 378 I CB -0.274 37.630 38.000 -0.161 0.000 1.078 378 I HN 0.261 nan 8.210 nan 0.000 0.421 379 K N 1.289 121.573 120.400 -0.194 0.000 2.362 379 K HA -0.020 4.300 4.320 -0.000 0.000 0.200 379 K C 1.618 178.062 176.600 -0.260 0.000 1.046 379 K CA 0.995 57.150 56.287 -0.220 0.000 0.952 379 K CB 0.089 32.426 32.500 -0.272 0.000 0.753 379 K HN 0.339 nan 8.250 nan 0.000 0.466 380 A N -0.097 122.579 122.820 -0.240 0.000 2.470 380 A HA 0.283 4.603 4.320 -0.000 0.000 0.251 380 A C 0.773 178.300 177.584 -0.094 0.000 1.245 380 A CA 0.334 52.234 52.037 -0.228 0.000 0.932 380 A CB 0.211 19.049 19.000 -0.269 0.000 1.037 380 A HN 0.299 nan 8.150 nan 0.000 0.522 381 G N 0.003 108.757 108.800 -0.077 0.000 2.371 381 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.299 381 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.299 381 G C 0.429 175.331 174.900 0.002 0.000 1.014 381 G CA 0.859 45.952 45.100 -0.012 0.000 1.097 381 G HN 1.697 nan 8.290 nan 0.000 0.512 382 V N -2.970 116.909 119.914 -0.059 0.000 3.293 382 V HA 0.436 4.556 4.120 -0.000 0.000 0.381 382 V C 1.522 177.597 176.094 -0.033 0.000 1.465 382 V CA 0.909 63.136 62.300 -0.122 0.000 1.331 382 V CB -0.154 31.558 31.823 -0.185 0.000 1.160 382 V HN 0.867 nan 8.190 nan 0.000 0.565 383 S N 0.907 116.593 115.700 -0.025 0.000 2.447 383 S HA 0.040 4.510 4.470 -0.000 0.000 0.233 383 S C 2.053 176.709 174.600 0.094 0.000 1.006 383 S CA 1.243 59.448 58.200 0.007 0.000 0.957 383 S CB -0.030 63.118 63.200 -0.087 0.000 0.773 383 S HN 1.183 nan 8.310 nan 0.000 0.507 384 A N 2.587 125.446 122.820 0.065 0.000 1.865 384 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 384 A C 2.201 179.846 177.584 0.102 0.000 1.191 384 A CA 1.664 53.750 52.037 0.081 0.000 0.623 384 A CB -0.883 18.168 19.000 0.084 0.000 0.826 384 A HN 0.551 nan 8.150 nan 0.000 0.444 385 I N -2.094 118.532 120.570 0.093 0.000 2.163 385 I HA -0.213 3.957 4.170 -0.000 0.000 0.240 385 I C 2.366 178.553 176.117 0.117 0.000 1.081 385 I CA 1.647 63.000 61.300 0.088 0.000 1.353 385 I CB -0.466 37.568 38.000 0.056 0.000 1.054 385 I HN 0.443 nan 8.210 nan 0.000 0.407 386 F N 2.262 122.209 119.950 -0.004 0.000 2.085 386 F HA -0.361 4.166 4.527 -0.000 0.000 0.299 386 F C 2.197 178.009 175.800 0.021 0.000 1.096 386 F CA 2.107 60.113 58.000 0.009 0.000 1.227 386 F CB -0.401 38.595 39.000 -0.007 0.000 0.983 386 F HN 0.154 nan 8.300 nan 0.000 0.482 387 D N 0.128 120.743 120.400 0.357 0.000 2.091 387 D HA -0.147 4.493 4.640 -0.000 0.000 0.199 387 D C 2.224 178.579 176.300 0.091 0.000 0.980 387 D CA 1.636 55.778 54.000 0.236 0.000 0.831 387 D CB -0.423 40.496 40.800 0.198 0.000 0.987 387 D HN 0.475 nan 8.370 nan 0.000 0.460 388 R N 0.645 121.188 120.500 0.073 0.000 2.339 388 R HA 0.086 4.426 4.340 -0.000 0.000 0.199 388 R C 2.066 178.374 176.300 0.013 0.000 1.018 388 R CA 0.434 56.558 56.100 0.040 0.000 1.036 388 R CB -0.323 30.002 30.300 0.041 0.000 0.899 388 R HN 0.226 nan 8.270 nan 0.000 0.473 389 I N 0.802 121.364 120.570 -0.012 0.000 2.480 389 I HA -0.139 4.031 4.170 -0.000 0.000 0.251 389 I C 1.876 177.962 176.117 -0.052 0.000 1.124 389 I CA 0.806 62.083 61.300 -0.039 0.000 1.444 389 I CB 0.003 37.959 38.000 -0.074 0.000 1.098 389 I HN 0.112 nan 8.210 nan 0.000 0.428 390 L N 0.130 121.307 121.223 -0.076 0.000 2.095 390 L HA -0.112 4.228 4.340 -0.000 0.000 0.204 390 L C 2.774 179.636 176.870 -0.014 0.000 1.080 390 L CA 1.376 56.181 54.840 -0.059 0.000 0.759 390 L CB -0.646 41.370 42.059 -0.073 0.000 0.914 390 L HN 0.264 nan 8.230 nan 0.000 0.439 391 S N -0.309 115.395 115.700 0.005 0.000 2.345 391 S HA -0.145 4.324 4.470 -0.000 0.000 0.219 391 S C 1.782 176.389 174.600 0.011 0.000 1.031 391 S CA 0.969 59.179 58.200 0.016 0.000 0.984 391 S CB -0.375 62.842 63.200 0.028 0.000 0.874 391 S HN 0.450 nan 8.310 nan 0.000 0.451 392 E N 0.651 120.857 120.200 0.010 0.000 2.299 392 E HA 0.194 4.543 4.350 -0.000 0.000 0.193 392 E C 1.760 178.364 176.600 0.007 0.000 0.998 392 E CA 0.602 57.007 56.400 0.009 0.000 0.851 392 E CB -0.023 29.683 29.700 0.010 0.000 0.795 392 E HN 0.526 nan 8.360 nan 0.000 0.492 393 L N -0.641 120.586 121.223 0.005 0.000 2.783 393 L HA 0.080 4.420 4.340 -0.000 0.000 0.174 393 L C 2.356 179.235 176.870 0.014 0.000 1.235 393 L CA 0.129 54.976 54.840 0.012 0.000 0.862 393 L CB -0.435 41.632 42.059 0.013 0.000 1.249 393 L HN -0.083 nan 8.230 nan 0.000 0.518 394 S N 0.442 116.143 115.700 0.002 0.000 2.369 394 S HA -0.205 4.265 4.470 -0.000 0.000 0.225 394 S C 1.973 176.563 174.600 -0.017 0.000 1.043 394 S CA 1.713 59.905 58.200 -0.012 0.000 1.074 394 S CB -0.450 62.729 63.200 -0.034 0.000 0.962 394 S HN 0.154 nan 8.310 nan 0.000 0.433 395 V N 2.100 122.007 119.914 -0.011 0.000 2.255 395 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 395 V C 2.304 178.398 176.094 -0.000 0.000 1.051 395 V CA 1.816 64.112 62.300 -0.007 0.000 1.018 395 V CB -0.601 31.223 31.823 0.002 0.000 0.641 395 V HN 0.448 nan 8.190 nan 0.000 0.445 396 K N -0.825 119.579 120.400 0.007 0.000 2.147 396 K HA -0.110 4.210 4.320 -0.000 0.000 0.205 396 K C 2.138 178.750 176.600 0.019 0.000 1.049 396 K CA 1.436 57.730 56.287 0.012 0.000 0.936 396 K CB -0.232 32.275 32.500 0.011 0.000 0.722 396 K HN 0.426 nan 8.250 nan 0.000 0.446 397 M N 0.692 120.307 119.600 0.025 0.000 2.099 397 M HA -0.158 4.322 4.480 -0.000 0.000 0.262 397 M C 2.369 178.689 176.300 0.035 0.000 1.067 397 M CA 1.502 56.832 55.300 0.049 0.000 1.124 397 M CB -0.208 32.443 32.600 0.085 0.000 1.353 397 M HN 0.025 nan 8.290 nan 0.000 0.410 398 K N 0.739 121.137 120.400 -0.003 0.000 2.009 398 K HA -0.227 4.093 4.320 -0.000 0.000 0.210 398 K C 2.144 178.745 176.600 0.002 0.000 1.049 398 K CA 1.656 57.928 56.287 -0.025 0.000 0.929 398 K CB -0.216 32.253 32.500 -0.051 0.000 0.714 398 K HN 0.160 nan 8.250 nan 0.000 0.440 399 R N 0.601 121.106 120.500 0.007 0.000 2.139 399 R HA -0.122 4.218 4.340 -0.000 0.000 0.243 399 R C 1.985 178.302 176.300 0.029 0.000 1.145 399 R CA 1.421 57.530 56.100 0.015 0.000 0.976 399 R CB -0.145 30.163 30.300 0.013 0.000 0.866 399 R HN 0.291 nan 8.270 nan 0.000 0.449 400 L N 0.475 121.719 121.223 0.035 0.000 2.509 400 L HA 0.063 4.403 4.340 -0.000 0.000 0.222 400 L C -0.019 176.895 176.870 0.072 0.000 1.123 400 L CA 0.084 54.951 54.840 0.046 0.000 0.856 400 L CB 0.014 42.094 42.059 0.035 0.000 0.985 400 L HN 0.298 nan 8.230 nan 0.000 0.456 401 N N 0.584 119.330 118.700 0.076 0.000 2.780 401 N HA -0.179 4.561 4.740 -0.000 0.000 0.248 401 N C -0.172 175.431 175.510 0.154 0.000 1.102 401 N CA 0.378 53.495 53.050 0.110 0.000 0.697 401 N CB -1.462 37.114 38.487 0.150 0.000 1.028 401 N HN 0.108 nan 8.380 nan 0.000 0.554 402 L N 1.873 123.186 121.223 0.149 0.000 2.540 402 L HA 0.061 4.401 4.340 -0.000 0.000 0.276 402 L C 0.784 177.865 176.870 0.351 0.000 1.212 402 L CA 0.327 55.291 54.840 0.207 0.000 0.893 402 L CB 0.450 42.642 42.059 0.222 0.000 1.138 402 L HN 0.238 nan 8.230 nan 0.000 0.491 403 D N 2.508 123.082 120.400 0.290 0.000 2.442 403 D HA 0.281 4.921 4.640 -0.000 0.000 0.254 403 D C 0.869 177.201 176.300 0.054 0.000 1.069 403 D CA -0.648 53.544 54.000 0.320 0.000 1.017 403 D CB 0.645 41.608 40.800 0.271 0.000 1.172 403 D HN 0.447 nan 8.370 nan 0.000 0.561 404 R N -0.521 119.943 120.500 -0.059 0.000 2.091 404 R HA -0.102 4.238 4.340 -0.000 0.000 0.238 404 R C 2.049 178.141 176.300 -0.347 0.000 1.136 404 R CA 1.375 57.196 56.100 -0.466 0.000 0.959 404 R CB 0.035 30.197 30.300 -0.230 0.000 0.856 404 R HN 0.425 nan 8.270 nan 0.000 0.437 405 R N 0.046 120.405 120.500 -0.234 0.000 2.092 405 R HA -0.128 4.212 4.340 -0.000 0.000 0.231 405 R C 2.098 178.210 176.300 -0.314 0.000 1.119 405 R CA 1.677 57.598 56.100 -0.300 0.000 0.970 405 R CB -0.178 29.857 30.300 -0.441 0.000 0.864 405 R HN 0.426 nan 8.270 nan 0.000 0.440 406 E N 0.656 120.689 120.200 -0.279 0.000 2.150 406 E HA -0.175 4.174 4.350 -0.000 0.000 0.193 406 E C 1.911 178.433 176.600 -0.129 0.000 0.985 406 E CA 0.699 57.009 56.400 -0.150 0.000 0.814 406 E CB -0.057 29.627 29.700 -0.026 0.000 0.752 406 E HN 0.087 nan 8.360 nan 0.000 0.466 407 L N 0.802 121.900 121.223 -0.208 0.000 2.056 407 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 407 L C 2.145 178.886 176.870 -0.214 0.000 1.078 407 L CA 1.652 56.350 54.840 -0.238 0.000 0.749 407 L CB -0.389 41.383 42.059 -0.477 0.000 0.901 407 L HN -0.088 nan 8.230 nan 0.000 0.433 408 S N -1.281 114.277 115.700 -0.237 0.000 2.370 408 S HA -0.237 4.233 4.470 -0.000 0.000 0.226 408 S C 2.073 176.629 174.600 -0.073 0.000 1.033 408 S CA 1.528 59.631 58.200 -0.162 0.000 1.011 408 S CB -0.831 62.282 63.200 -0.144 0.000 0.852 408 S HN 0.639 nan 8.310 nan 0.000 0.457 409 C N 1.311 120.577 119.300 -0.057 0.000 2.432 409 C HA 0.019 4.479 4.460 -0.000 0.000 0.277 409 C C 2.516 177.515 174.990 0.015 0.000 1.249 409 C CA 0.427 59.454 59.018 0.014 0.000 1.725 409 C CB -1.534 26.229 27.740 0.039 0.000 2.028 409 C HN 0.536 nan 8.230 nan 0.000 0.477 410 L N 0.582 121.793 121.223 -0.019 0.000 2.042 410 L HA -0.193 4.146 4.340 -0.000 0.000 0.210 410 L C 2.651 179.508 176.870 -0.022 0.000 1.076 410 L CA 1.598 56.428 54.840 -0.016 0.000 0.749 410 L CB -0.647 41.392 42.059 -0.033 0.000 0.893 410 L HN 0.426 nan 8.230 nan 0.000 0.432 411 K N -0.054 120.318 120.400 -0.047 0.000 2.148 411 K HA -0.105 4.215 4.320 -0.000 0.000 0.204 411 K C 2.210 178.795 176.600 -0.025 0.000 1.050 411 K CA 1.245 57.502 56.287 -0.050 0.000 0.942 411 K CB -0.179 32.258 32.500 -0.106 0.000 0.724 411 K HN 0.280 nan 8.250 nan 0.000 0.446 412 A N 1.537 124.350 122.820 -0.012 0.000 1.897 412 A HA -0.098 4.221 4.320 -0.000 0.000 0.215 412 A C 2.112 179.673 177.584 -0.039 0.000 1.181 412 A CA 1.016 53.012 52.037 -0.068 0.000 0.620 412 A CB -0.471 18.563 19.000 0.057 0.000 0.821 412 A HN 0.137 nan 8.150 nan 0.000 0.443 413 I N -0.121 120.467 120.570 0.029 0.000 2.208 413 I HA -0.288 3.881 4.170 -0.000 0.000 0.245 413 I C 2.284 178.412 176.117 0.018 0.000 1.097 413 I CA 1.336 62.648 61.300 0.020 0.000 1.363 413 I CB -0.256 37.752 38.000 0.013 0.000 1.051 413 I HN 0.336 nan 8.210 nan 0.000 0.413 414 I N -0.209 120.360 120.570 -0.002 0.000 2.142 414 I HA -0.315 3.855 4.170 -0.000 0.000 0.240 414 I C 2.502 178.611 176.117 -0.013 0.000 1.078 414 I CA 1.201 62.499 61.300 -0.002 0.000 1.343 414 I CB -0.381 37.612 38.000 -0.012 0.000 1.046 414 I HN 0.230 nan 8.210 nan 0.000 0.405 415 L N 0.615 121.791 121.223 -0.078 0.000 1.970 415 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 415 L C 0.947 177.778 176.870 -0.065 0.000 1.071 415 L CA 1.834 56.595 54.840 -0.132 0.000 0.751 415 L CB -0.829 41.025 42.059 -0.342 0.000 0.889 415 L HN 0.135 nan 8.230 nan 0.000 0.432 416 Y N 1.143 121.467 120.300 0.041 0.000 2.758 416 Y HA 0.130 4.680 4.550 -0.000 0.000 0.351 416 Y C 0.470 176.367 175.900 -0.004 0.000 1.214 416 Y CA -0.315 57.798 58.100 0.021 0.000 1.983 416 Y CB -1.578 36.883 38.460 0.002 0.000 2.062 416 Y HN 0.320 nan 8.280 nan 0.000 0.416 417 N N 3.503 122.284 118.700 0.135 0.000 2.485 417 N HA 0.173 4.913 4.740 -0.000 0.000 0.243 417 N C -1.973 173.577 175.510 0.066 0.000 0.987 417 N CA -1.886 51.213 53.050 0.082 0.000 0.940 417 N CB 1.341 39.864 38.487 0.061 0.000 1.122 417 N HN 0.089 nan 8.380 nan 0.000 0.509 418 P HA 0.070 nan 4.420 nan 0.000 0.245 418 P C -0.417 176.899 177.300 0.026 0.000 1.206 418 P CA 0.528 63.646 63.100 0.031 0.000 0.781 418 P CB 0.452 32.164 31.700 0.020 0.000 0.994 419 D N 0.263 120.682 120.400 0.032 0.000 2.336 419 D HA 0.156 4.796 4.640 -0.000 0.000 0.228 419 D C 0.836 177.151 176.300 0.026 0.000 1.120 419 D CA 0.046 54.062 54.000 0.027 0.000 0.839 419 D CB 0.254 41.072 40.800 0.029 0.000 0.932 419 D HN 0.310 nan 8.370 nan 0.000 0.509 420 I N 0.976 121.563 120.570 0.029 0.000 2.428 420 I HA 0.090 4.260 4.170 -0.000 0.000 0.289 420 I C 1.126 177.258 176.117 0.025 0.000 1.019 420 I CA -0.722 60.597 61.300 0.031 0.000 1.351 420 I CB 1.093 39.116 38.000 0.039 0.000 1.412 420 I HN -0.303 nan 8.210 nan 0.000 0.513 421 R N 4.382 124.897 120.500 0.026 0.000 2.538 421 R HA 0.140 4.479 4.340 -0.000 0.000 0.282 421 R C 0.980 177.293 176.300 0.022 0.000 1.009 421 R CA 1.217 57.330 56.100 0.022 0.000 1.063 421 R CB 0.133 30.446 30.300 0.022 0.000 0.945 421 R HN 1.012 nan 8.270 nan 0.000 0.414 422 G N 3.976 112.785 108.800 0.015 0.000 2.217 422 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.246 422 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.246 422 G C 0.373 175.277 174.900 0.006 0.000 0.990 422 G CA 0.013 45.120 45.100 0.013 0.000 0.627 422 G HN 0.592 nan 8.290 nan 0.000 0.522 423 I N 0.630 121.203 120.570 0.005 0.000 2.752 423 I HA 0.176 4.346 4.170 -0.000 0.000 0.287 423 I C 1.576 177.687 176.117 -0.010 0.000 1.188 423 I CA 0.177 61.474 61.300 -0.005 0.000 1.427 423 I CB 1.218 39.217 38.000 -0.001 0.000 1.365 423 I HN 0.021 nan 8.210 nan 0.000 0.585 424 K N 2.541 122.929 120.400 -0.019 0.000 2.121 424 K HA 0.108 4.428 4.320 -0.000 0.000 0.203 424 K C 0.794 177.382 176.600 -0.021 0.000 1.041 424 K CA 0.838 57.113 56.287 -0.019 0.000 0.969 424 K CB 0.213 32.699 32.500 -0.025 0.000 0.799 424 K HN 0.487 nan 8.250 nan 0.000 0.456 425 S N 1.699 117.382 115.700 -0.030 0.000 3.513 425 S HA 0.205 4.675 4.470 -0.000 0.000 0.209 425 S C 0.687 175.273 174.600 -0.024 0.000 1.446 425 S CA -0.250 57.933 58.200 -0.028 0.000 1.150 425 S CB 0.078 63.255 63.200 -0.038 0.000 1.266 425 S HN 0.162 nan 8.310 nan 0.000 0.502 426 R N 1.644 122.134 120.500 -0.016 0.000 2.083 426 R HA -0.138 4.202 4.340 -0.000 0.000 0.237 426 R C 2.502 178.791 176.300 -0.019 0.000 1.137 426 R CA 1.537 57.631 56.100 -0.011 0.000 0.951 426 R CB -0.487 29.811 30.300 -0.005 0.000 0.851 426 R HN 0.564 nan 8.270 nan 0.000 0.434 427 A N 1.188 123.995 122.820 -0.021 0.000 1.883 427 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 427 A C 2.068 179.624 177.584 -0.047 0.000 1.186 427 A CA 1.787 53.807 52.037 -0.029 0.000 0.624 427 A CB -0.464 18.522 19.000 -0.023 0.000 0.822 427 A HN 0.280 nan 8.150 nan 0.000 0.444 428 E N 0.196 120.372 120.200 -0.041 0.000 2.118 428 E HA -0.143 4.207 4.350 -0.000 0.000 0.195 428 E C 1.664 178.204 176.600 -0.099 0.000 0.992 428 E CA 1.516 57.884 56.400 -0.053 0.000 0.804 428 E CB -0.365 29.327 29.700 -0.015 0.000 0.741 428 E HN 0.668 nan 8.360 nan 0.000 0.458 429 I N 0.052 120.581 120.570 -0.068 0.000 2.406 429 I HA -0.143 4.027 4.170 -0.000 0.000 0.249 429 I C 2.289 178.349 176.117 -0.095 0.000 1.122 429 I CA 1.106 62.369 61.300 -0.061 0.000 1.431 429 I CB -0.221 37.790 38.000 0.019 0.000 1.087 429 I HN 0.136 nan 8.210 nan 0.000 0.424 430 E N 1.234 121.392 120.200 -0.070 0.000 2.077 430 E HA -0.256 4.094 4.350 -0.000 0.000 0.193 430 E C 2.068 178.585 176.600 -0.138 0.000 0.989 430 E CA 1.552 57.909 56.400 -0.072 0.000 0.800 430 E CB -0.159 29.522 29.700 -0.032 0.000 0.746 430 E HN 0.144 nan 8.360 nan 0.000 0.452 431 M N -0.250 119.255 119.600 -0.157 0.000 2.149 431 M HA -0.128 4.351 4.480 -0.000 0.000 0.261 431 M C 2.097 178.184 176.300 -0.355 0.000 1.064 431 M CA 1.225 56.398 55.300 -0.211 0.000 1.102 431 M CB -0.575 31.918 32.600 -0.177 0.000 1.369 431 M HN 0.316 nan 8.290 nan 0.000 0.408 432 C N -1.146 117.899 119.300 -0.425 0.000 2.446 432 C HA -0.084 4.376 4.460 -0.000 0.000 0.277 432 C C 2.792 177.467 174.990 -0.526 0.000 1.275 432 C CA 1.088 59.725 59.018 -0.636 0.000 1.727 432 C CB -0.985 26.079 27.740 -1.126 0.000 2.010 432 C HN 0.604 nan 8.230 nan 0.000 0.486 433 R N 1.349 121.632 120.500 -0.361 0.000 2.081 433 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 433 R C 1.932 177.938 176.300 -0.490 0.000 1.131 433 R CA 1.729 57.665 56.100 -0.274 0.000 0.960 433 R CB -0.332 29.829 30.300 -0.232 0.000 0.856 433 R HN 0.591 nan 8.270 nan 0.000 0.436 434 E N 0.252 120.242 120.200 -0.349 0.000 2.150 434 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 434 E C 1.872 178.374 176.600 -0.163 0.000 0.985 434 E CA 1.166 57.471 56.400 -0.158 0.000 0.814 434 E CB 0.122 29.800 29.700 -0.038 0.000 0.752 434 E HN 0.397 nan 8.360 nan 0.000 0.466 435 K N 0.353 120.522 120.400 -0.385 0.000 2.148 435 K HA -0.066 4.254 4.320 -0.000 0.000 0.204 435 K C 2.073 178.512 176.600 -0.268 0.000 1.050 435 K CA 0.758 56.736 56.287 -0.515 0.000 0.942 435 K CB 0.138 31.872 32.500 -1.276 0.000 0.724 435 K HN -0.012 nan 8.250 nan 0.000 0.446 436 V N 0.599 120.434 119.914 -0.131 0.000 2.453 436 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 436 V C 1.866 178.064 176.094 0.173 0.000 1.048 436 V CA 1.425 63.787 62.300 0.104 0.000 1.049 436 V CB -0.574 31.345 31.823 0.160 0.000 0.672 436 V HN 0.186 nan 8.190 nan 0.000 0.457 437 Y N 1.065 121.437 120.300 0.119 0.000 2.128 437 Y HA -0.232 4.318 4.550 -0.000 0.000 0.284 437 Y C 2.620 178.610 175.900 0.150 0.000 1.154 437 Y CA 1.063 59.298 58.100 0.226 0.000 1.149 437 Y CB -1.382 37.199 38.460 0.202 0.000 0.976 437 Y HN 0.214 nan 8.280 nan 0.000 0.505 438 A N -1.170 121.766 122.820 0.193 0.000 1.972 438 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 438 A C 2.459 180.093 177.584 0.083 0.000 1.169 438 A CA 1.766 53.840 52.037 0.061 0.000 0.635 438 A CB -1.365 17.630 19.000 -0.008 0.000 0.810 438 A HN 0.561 nan 8.150 nan 0.000 0.446 439 C N -1.615 117.757 119.300 0.120 0.000 2.476 439 C HA 0.000 4.460 4.460 -0.000 0.000 0.278 439 C C 2.500 177.605 174.990 0.192 0.000 1.274 439 C CA 0.979 60.082 59.018 0.141 0.000 1.713 439 C CB -1.302 26.531 27.740 0.155 0.000 2.039 439 C HN 0.671 nan 8.230 nan 0.000 0.484 440 L N 1.676 123.050 121.223 0.252 0.000 2.012 440 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 440 L C 2.049 179.132 176.870 0.355 0.000 1.073 440 L CA 2.464 57.495 54.840 0.317 0.000 0.748 440 L CB -1.020 41.276 42.059 0.395 0.000 0.891 440 L HN 0.340 nan 8.230 nan 0.000 0.431 441 D N -0.969 119.593 120.400 0.269 0.000 2.104 441 D HA -0.278 4.362 4.640 -0.000 0.000 0.194 441 D C 2.154 178.476 176.300 0.037 0.000 0.994 441 D CA 1.532 55.528 54.000 -0.006 0.000 0.830 441 D CB -0.092 40.466 40.800 -0.404 0.000 0.959 441 D HN 0.559 nan 8.370 nan 0.000 0.452 442 E N -1.198 119.038 120.200 0.060 0.000 2.085 442 E HA -0.320 4.030 4.350 -0.000 0.000 0.194 442 E C 2.004 178.664 176.600 0.101 0.000 0.994 442 E CA 1.195 57.632 56.400 0.061 0.000 0.801 442 E CB -0.225 29.515 29.700 0.068 0.000 0.743 442 E HN 0.477 nan 8.360 nan 0.000 0.453 443 H N -0.246 118.872 119.070 0.080 0.000 2.387 443 H HA -0.141 4.415 4.556 -0.000 0.000 0.299 443 H C 2.011 177.410 175.328 0.117 0.000 1.099 443 H CA 2.103 58.209 56.048 0.096 0.000 1.315 443 H CB -0.462 29.359 29.762 0.098 0.000 1.380 443 H HN 0.245 nan 8.280 nan 0.000 0.513 444 C N 1.289 120.635 119.300 0.076 0.000 2.473 444 C HA -0.079 4.381 4.460 -0.000 0.000 0.279 444 C C 2.410 177.424 174.990 0.040 0.000 1.250 444 C CA 1.257 60.296 59.018 0.035 0.000 1.713 444 C CB -0.730 27.074 27.740 0.107 0.000 2.066 444 C HN 0.699 nan 8.230 nan 0.000 0.474 445 R N 0.749 121.262 120.500 0.023 0.000 2.325 445 R HA 0.118 4.458 4.340 -0.000 0.000 0.214 445 R C 1.204 177.506 176.300 0.002 0.000 0.961 445 R CA 0.497 56.606 56.100 0.015 0.000 1.086 445 R CB -0.320 29.977 30.300 -0.005 0.000 1.037 445 R HN 0.430 nan 8.270 nan 0.000 0.493 446 L N 0.035 121.250 121.223 -0.013 0.000 2.685 446 L HA 0.233 4.573 4.340 -0.000 0.000 0.235 446 L C 1.362 178.200 176.870 -0.054 0.000 1.070 446 L CA 1.085 55.909 54.840 -0.026 0.000 0.888 446 L CB 0.614 42.664 42.059 -0.015 0.000 1.203 446 L HN -0.091 nan 8.230 nan 0.000 0.499 447 E N -1.152 119.002 120.200 -0.076 0.000 2.473 447 E HA 0.170 4.520 4.350 -0.000 0.000 0.204 447 E C -0.187 176.316 176.600 -0.163 0.000 0.994 447 E CA 0.245 56.587 56.400 -0.097 0.000 0.945 447 E CB 0.474 30.063 29.700 -0.186 0.000 0.990 447 E HN 0.493 nan 8.360 nan 0.000 0.493 448 H N 0.083 119.099 119.070 -0.089 0.000 2.825 448 H HA 0.156 4.712 4.556 -0.000 0.000 0.226 448 H C -2.341 172.973 175.328 -0.024 0.000 1.414 448 H CA -1.578 54.447 56.048 -0.037 0.000 1.198 448 H CB 0.433 30.186 29.762 -0.014 0.000 2.013 448 H HN -0.059 nan 8.280 nan 0.000 0.530 449 P HA 0.128 nan 4.420 nan 0.000 0.245 449 P C 0.616 177.930 177.300 0.023 0.000 1.670 449 P CA 0.831 63.943 63.100 0.020 0.000 1.146 449 P CB 0.321 32.019 31.700 -0.004 0.000 1.954 450 G N 2.251 111.078 108.800 0.045 0.000 3.326 450 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.138 450 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.138 450 G C -0.697 174.231 174.900 0.048 0.000 1.172 450 G CA -0.336 44.786 45.100 0.038 0.000 1.485 450 G HN 0.362 nan 8.290 nan 0.000 0.725 451 D N 2.179 122.618 120.400 0.066 0.000 2.419 451 D HA 0.190 4.830 4.640 -0.000 0.000 0.281 451 D C 1.136 177.472 176.300 0.060 0.000 1.398 451 D CA 0.561 54.597 54.000 0.061 0.000 1.047 451 D CB 0.497 41.340 40.800 0.072 0.000 1.115 451 D HN 0.410 nan 8.370 nan 0.000 0.540 452 D N 1.017 121.443 120.400 0.044 0.000 2.363 452 D HA 0.006 4.646 4.640 -0.000 0.000 0.220 452 D C 1.716 178.049 176.300 0.056 0.000 0.994 452 D CA 0.264 54.287 54.000 0.039 0.000 0.890 452 D CB 0.122 40.933 40.800 0.019 0.000 0.906 452 D HN 0.376 nan 8.370 nan 0.000 0.530 453 G N -0.019 108.814 108.800 0.056 0.000 3.088 453 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.217 453 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.217 453 G C 1.392 176.334 174.900 0.070 0.000 1.159 453 G CA -0.386 44.750 45.100 0.061 0.000 0.760 453 G HN 0.140 nan 8.290 nan 0.000 0.550 454 R N -0.256 120.289 120.500 0.074 0.000 2.080 454 R HA -0.130 4.210 4.340 -0.000 0.000 0.236 454 R C 2.081 178.427 176.300 0.077 0.000 1.137 454 R CA 1.508 57.639 56.100 0.053 0.000 0.943 454 R CB -0.474 29.837 30.300 0.019 0.000 0.846 454 R HN 0.304 nan 8.270 nan 0.000 0.431 455 F N 1.144 121.080 119.950 -0.024 0.000 2.063 455 F HA -0.316 4.211 4.527 -0.000 0.000 0.298 455 F C 2.168 177.953 175.800 -0.025 0.000 1.109 455 F CA 2.080 60.068 58.000 -0.019 0.000 1.212 455 F CB -0.674 38.311 39.000 -0.025 0.000 0.973 455 F HN 0.171 nan 8.300 nan 0.000 0.480 456 A N -0.170 122.689 122.820 0.065 0.000 1.883 456 A HA -0.223 4.096 4.320 -0.000 0.000 0.217 456 A C 2.242 179.768 177.584 -0.097 0.000 1.186 456 A CA 2.750 54.757 52.037 -0.050 0.000 0.624 456 A CB -1.679 17.350 19.000 0.048 0.000 0.822 456 A HN 0.587 nan 8.150 nan 0.000 0.444 457 Q N -0.140 119.633 119.800 -0.045 0.000 2.084 457 Q HA -0.043 4.297 4.340 -0.000 0.000 0.202 457 Q C 2.158 178.118 176.000 -0.067 0.000 0.978 457 Q CA 1.688 57.467 55.803 -0.040 0.000 0.844 457 Q CB -1.084 27.648 28.738 -0.011 0.000 0.898 457 Q HN 0.722 nan 8.270 nan 0.000 0.426 458 L N -0.197 120.968 121.223 -0.096 0.000 2.079 458 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 458 L C 2.703 179.496 176.870 -0.128 0.000 1.081 458 L CA 1.178 55.958 54.840 -0.099 0.000 0.752 458 L CB -0.404 41.589 42.059 -0.110 0.000 0.896 458 L HN 0.388 nan 8.230 nan 0.000 0.433 459 L N -0.640 120.455 121.223 -0.213 0.000 2.201 459 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 459 L C 2.420 179.232 176.870 -0.098 0.000 1.105 459 L CA 0.688 55.417 54.840 -0.186 0.000 0.775 459 L CB -0.343 41.537 42.059 -0.298 0.000 0.913 459 L HN 0.306 nan 8.230 nan 0.000 0.440 460 L N -0.497 120.677 121.223 -0.081 0.000 2.265 460 L HA -0.168 4.172 4.340 -0.000 0.000 0.215 460 L C 2.655 179.508 176.870 -0.029 0.000 1.117 460 L CA 0.651 55.465 54.840 -0.045 0.000 0.782 460 L CB -0.439 41.599 42.059 -0.033 0.000 0.914 460 L HN 0.287 nan 8.230 nan 0.000 0.441 461 R N 0.002 120.484 120.500 -0.030 0.000 2.189 461 R HA -0.046 4.294 4.340 -0.000 0.000 0.223 461 R C 2.121 178.413 176.300 -0.013 0.000 1.092 461 R CA 0.832 56.923 56.100 -0.015 0.000 0.989 461 R CB -0.624 29.671 30.300 -0.009 0.000 0.876 461 R HN 0.410 nan 8.270 nan 0.000 0.457 462 L N 0.639 121.851 121.223 -0.018 0.000 2.012 462 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 462 L C -0.537 176.329 176.870 -0.007 0.000 1.073 462 L CA 1.644 56.477 54.840 -0.010 0.000 0.748 462 L CB -1.609 40.447 42.059 -0.004 0.000 0.891 462 L HN 0.103 nan 8.230 nan 0.000 0.431 463 P HA -0.148 nan 4.420 nan 0.000 0.217 463 P C 1.432 178.729 177.300 -0.006 0.000 1.150 463 P CA 1.658 64.755 63.100 -0.005 0.000 0.832 463 P CB 0.012 31.709 31.700 -0.005 0.000 0.787 464 A N -0.778 122.039 122.820 -0.006 0.000 1.930 464 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 464 A C 2.209 179.790 177.584 -0.005 0.000 1.175 464 A CA 1.134 53.170 52.037 -0.003 0.000 0.627 464 A CB -1.587 17.413 19.000 -0.001 0.000 0.815 464 A HN 0.130 nan 8.150 nan 0.000 0.443 465 L N -1.001 120.217 121.223 -0.008 0.000 2.056 465 L HA -0.162 4.178 4.340 -0.000 0.000 0.207 465 L C 2.822 179.680 176.870 -0.020 0.000 1.078 465 L CA 1.718 56.551 54.840 -0.012 0.000 0.749 465 L CB -0.318 41.733 42.059 -0.013 0.000 0.901 465 L HN 0.499 nan 8.230 nan 0.000 0.433 466 R N -0.942 119.547 120.500 -0.018 0.000 2.073 466 R HA -0.198 4.142 4.340 -0.000 0.000 0.234 466 R C 2.497 178.783 176.300 -0.023 0.000 1.134 466 R CA 1.814 57.900 56.100 -0.023 0.000 0.952 466 R CB -0.274 30.017 30.300 -0.014 0.000 0.850 466 R HN 0.243 nan 8.270 nan 0.000 0.433 467 S N 0.344 116.035 115.700 -0.015 0.000 2.353 467 S HA -0.117 4.353 4.470 -0.000 0.000 0.222 467 S C 1.967 176.562 174.600 -0.009 0.000 1.035 467 S CA 1.475 59.667 58.200 -0.012 0.000 1.025 467 S CB -0.215 62.982 63.200 -0.005 0.000 0.902 467 S HN 0.371 nan 8.310 nan 0.000 0.440 468 I N 0.969 121.536 120.570 -0.004 0.000 2.226 468 I HA -0.146 4.024 4.170 -0.000 0.000 0.245 468 I C 2.739 178.854 176.117 -0.005 0.000 1.100 468 I CA 1.384 62.687 61.300 0.005 0.000 1.374 468 I CB -0.556 37.447 38.000 0.005 0.000 1.057 468 I HN 0.372 nan 8.210 nan 0.000 0.413 469 S N 1.072 116.753 115.700 -0.031 0.000 2.383 469 S HA -0.142 4.328 4.470 -0.000 0.000 0.229 469 S C 2.050 176.609 174.600 -0.067 0.000 1.030 469 S CA 1.280 59.439 58.200 -0.069 0.000 1.002 469 S CB -0.278 62.865 63.200 -0.095 0.000 0.829 469 S HN 0.353 nan 8.310 nan 0.000 0.467 470 L N 0.427 121.623 121.223 -0.046 0.000 2.093 470 L HA -0.005 4.335 4.340 -0.000 0.000 0.208 470 L C 2.690 179.539 176.870 -0.035 0.000 1.085 470 L CA 1.200 56.012 54.840 -0.046 0.000 0.755 470 L CB -0.331 41.702 42.059 -0.044 0.000 0.904 470 L HN 0.260 nan 8.230 nan 0.000 0.435 471 K N -0.871 119.523 120.400 -0.009 0.000 2.155 471 K HA -0.107 4.213 4.320 -0.000 0.000 0.203 471 K C 2.209 178.868 176.600 0.099 0.000 1.052 471 K CA 1.137 57.433 56.287 0.016 0.000 0.948 471 K CB -0.170 32.366 32.500 0.059 0.000 0.728 471 K HN 0.341 nan 8.250 nan 0.000 0.448 472 C N 0.846 120.203 119.300 0.096 0.000 2.429 472 C HA -0.123 4.337 4.460 -0.000 0.000 0.277 472 C C 2.756 177.824 174.990 0.130 0.000 1.262 472 C CA 0.765 59.859 59.018 0.128 0.000 1.733 472 C CB -0.609 27.152 27.740 0.036 0.000 2.010 472 C HN 0.556 nan 8.230 nan 0.000 0.483 473 Q N 0.848 120.693 119.800 0.075 0.000 2.050 473 Q HA -0.222 4.117 4.340 -0.000 0.000 0.202 473 Q C 1.606 177.748 176.000 0.237 0.000 0.980 473 Q CA 1.958 57.876 55.803 0.191 0.000 0.840 473 Q CB -0.213 28.596 28.738 0.119 0.000 0.898 473 Q HN 0.529 nan 8.270 nan 0.000 0.424 474 D N -0.554 119.851 120.400 0.010 0.000 2.190 474 D HA -0.184 4.456 4.640 -0.000 0.000 0.200 474 D C 1.676 177.873 176.300 -0.172 0.000 0.992 474 D CA 1.056 54.980 54.000 -0.128 0.000 0.854 474 D CB -0.129 40.526 40.800 -0.242 0.000 0.936 474 D HN 0.423 nan 8.370 nan 0.000 0.462 475 H N -0.456 118.582 119.070 -0.054 0.000 2.470 475 H HA 0.102 4.658 4.556 -0.000 0.000 0.289 475 H C 2.316 177.466 175.328 -0.297 0.000 1.033 475 H CA 0.320 56.202 56.048 -0.278 0.000 1.331 475 H CB 0.141 29.769 29.762 -0.224 0.000 1.414 475 H HN 0.194 nan 8.280 nan 0.000 0.545 476 L N -0.239 121.067 121.223 0.138 0.000 2.027 476 L HA -0.164 4.176 4.340 -0.000 0.000 0.206 476 L C 2.038 178.937 176.870 0.048 0.000 1.074 476 L CA 1.082 56.002 54.840 0.133 0.000 0.745 476 L CB -0.447 41.727 42.059 0.190 0.000 0.898 476 L HN 0.121 nan 8.230 nan 0.000 0.433 477 F N -0.680 119.265 119.950 -0.008 0.000 2.451 477 F HA -0.138 4.389 4.527 -0.000 0.000 0.299 477 F C 2.182 177.956 175.800 -0.043 0.000 1.101 477 F CA 0.790 58.786 58.000 -0.007 0.000 1.436 477 F CB -0.410 38.589 39.000 -0.001 0.000 1.074 477 F HN -0.008 nan 8.300 nan 0.000 0.553 478 L N -1.604 119.632 121.223 0.022 0.000 2.162 478 L HA -0.106 4.234 4.340 -0.000 0.000 0.205 478 L C 1.840 178.746 176.870 0.060 0.000 1.086 478 L CA 0.784 55.584 54.840 -0.068 0.000 0.778 478 L CB -0.209 41.676 42.059 -0.290 0.000 0.928 478 L HN -0.017 nan 8.230 nan 0.000 0.446 479 F N 0.497 120.510 119.950 0.104 0.000 2.615 479 F HA 0.088 4.615 4.527 -0.000 0.000 0.297 479 F C 1.093 176.918 175.800 0.041 0.000 1.124 479 F CA -0.132 57.909 58.000 0.069 0.000 1.451 479 F CB -0.492 38.547 39.000 0.066 0.000 1.103 479 F HN 0.030 nan 8.300 nan 0.000 0.569 480 R N 0.333 120.941 120.500 0.180 0.000 3.423 480 R HA -0.186 4.154 4.340 -0.000 0.000 0.271 480 R C 0.353 176.677 176.300 0.040 0.000 1.093 480 R CA 0.860 57.008 56.100 0.081 0.000 0.730 480 R CB -2.793 27.580 30.300 0.122 0.000 1.190 480 R HN 0.514 nan 8.270 nan 0.000 0.437 481 I N -2.753 117.832 120.570 0.025 0.000 3.889 481 I HA 0.175 4.345 4.170 -0.000 0.000 0.332 481 I C 0.592 176.607 176.117 -0.170 0.000 1.493 481 I CA -0.391 60.898 61.300 -0.019 0.000 1.158 481 I CB 0.563 38.604 38.000 0.068 0.000 1.117 481 I HN 0.130 nan 8.210 nan 0.000 0.411 482 T N -1.887 112.480 114.554 -0.312 0.000 2.945 482 T HA 0.435 4.785 4.350 -0.000 0.000 0.286 482 T C 0.197 174.568 174.700 -0.549 0.000 1.025 482 T CA -0.520 61.188 62.100 -0.654 0.000 1.039 482 T CB 2.005 70.340 68.868 -0.889 0.000 1.068 482 T HN 0.191 nan 8.240 nan 0.000 0.497 483 S N 0.247 115.531 115.700 -0.694 0.000 2.573 483 S HA 0.052 4.522 4.470 -0.000 0.000 0.277 483 S C 0.843 175.291 174.600 -0.254 0.000 1.346 483 S CA -0.395 57.585 58.200 -0.367 0.000 1.034 483 S CB -0.185 62.862 63.200 -0.255 0.000 0.879 483 S HN 0.720 nan 8.310 nan 0.000 0.528 484 D N 1.536 121.835 120.400 -0.168 0.000 2.269 484 D HA 0.005 4.645 4.640 -0.000 0.000 0.208 484 D C 0.764 177.018 176.300 -0.076 0.000 0.963 484 D CA 0.734 54.657 54.000 -0.128 0.000 0.864 484 D CB -0.023 40.702 40.800 -0.125 0.000 0.936 484 D HN 0.400 nan 8.370 nan 0.000 0.505 485 R N 1.554 122.018 120.500 -0.061 0.000 2.308 485 R HA 0.202 4.542 4.340 -0.000 0.000 0.305 485 R C -2.365 173.952 176.300 0.029 0.000 1.053 485 R CA -1.460 54.629 56.100 -0.019 0.000 0.957 485 R CB 1.083 31.371 30.300 -0.020 0.000 1.022 485 R HN -0.106 nan 8.270 nan 0.000 0.461 486 P HA -0.070 nan 4.420 nan 0.000 0.271 486 P C 0.408 177.703 177.300 -0.008 0.000 1.220 486 P CA -0.143 62.993 63.100 0.060 0.000 0.768 486 P CB 0.901 32.626 31.700 0.042 0.000 0.848 487 L N 4.091 125.276 121.223 -0.064 0.000 2.089 487 L HA -0.252 4.088 4.340 -0.000 0.000 0.213 487 L C 2.075 178.649 176.870 -0.493 0.000 1.079 487 L CA 2.105 56.613 54.840 -0.553 0.000 0.758 487 L CB -1.159 40.218 42.059 -1.137 0.000 0.891 487 L HN 0.276 nan 8.230 nan 0.000 0.433 488 E N -0.042 120.052 120.200 -0.176 0.000 2.086 488 E HA -0.260 4.090 4.350 -0.000 0.000 0.200 488 E C 2.140 178.735 176.600 -0.008 0.000 1.012 488 E CA 1.908 58.304 56.400 -0.007 0.000 0.812 488 E CB -0.254 29.472 29.700 0.044 0.000 0.743 488 E HN 0.618 nan 8.360 nan 0.000 0.453 489 E N -0.322 119.855 120.200 -0.039 0.000 2.051 489 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 489 E C 1.914 178.493 176.600 -0.035 0.000 0.991 489 E CA 0.883 57.272 56.400 -0.019 0.000 0.799 489 E CB -0.098 29.592 29.700 -0.016 0.000 0.748 489 E HN 0.098 nan 8.360 nan 0.000 0.449 490 L N -0.027 121.125 121.223 -0.119 0.000 2.042 490 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 490 L C 2.131 178.969 176.870 -0.053 0.000 1.076 490 L CA 1.530 56.292 54.840 -0.131 0.000 0.749 490 L CB -0.713 41.197 42.059 -0.249 0.000 0.893 490 L HN 0.102 nan 8.230 nan 0.000 0.432 491 F N -0.816 119.075 119.950 -0.099 0.000 2.102 491 F HA -0.167 4.360 4.527 -0.000 0.000 0.298 491 F C 2.440 178.208 175.800 -0.053 0.000 1.105 491 F CA 0.741 58.683 58.000 -0.096 0.000 1.239 491 F CB -1.028 37.914 39.000 -0.097 0.000 0.991 491 F HN -0.048 nan 8.300 nan 0.000 0.474 492 L N -0.045 121.279 121.223 0.169 0.000 2.042 492 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 492 L C 2.280 179.185 176.870 0.058 0.000 1.076 492 L CA 1.663 56.557 54.840 0.090 0.000 0.749 492 L CB -0.362 41.734 42.059 0.061 0.000 0.893 492 L HN 0.222 nan 8.230 nan 0.000 0.432 493 E N -0.927 119.302 120.200 0.049 0.000 2.106 493 E HA -0.297 4.053 4.350 -0.000 0.000 0.192 493 E C 2.039 178.662 176.600 0.038 0.000 0.984 493 E CA 1.096 57.518 56.400 0.036 0.000 0.806 493 E CB -0.078 29.639 29.700 0.029 0.000 0.750 493 E HN 0.563 nan 8.360 nan 0.000 0.458 494 Q N 0.762 120.586 119.800 0.040 0.000 2.123 494 Q HA -0.105 4.235 4.340 -0.000 0.000 0.199 494 Q C 2.273 178.260 176.000 -0.022 0.000 0.966 494 Q CA 0.659 56.463 55.803 0.001 0.000 0.845 494 Q CB 0.112 28.811 28.738 -0.064 0.000 0.907 494 Q HN 0.271 nan 8.270 nan 0.000 0.439 495 L N 0.543 121.767 121.223 0.002 0.000 2.046 495 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 495 L C 1.910 178.785 176.870 0.009 0.000 1.077 495 L CA 1.357 56.200 54.840 0.004 0.000 0.747 495 L CB -0.276 41.806 42.059 0.038 0.000 0.896 495 L HN 0.255 nan 8.230 nan 0.000 0.432 496 E N -0.036 120.174 120.200 0.017 0.000 2.515 496 E HA 0.030 4.380 4.350 -0.000 0.000 0.201 496 E C 0.452 177.060 176.600 0.014 0.000 1.071 496 E CA 0.060 56.469 56.400 0.014 0.000 0.880 496 E CB 0.087 29.797 29.700 0.016 0.000 0.828 496 E HN 0.419 nan 8.360 nan 0.000 0.540 497 A N 2.243 125.072 122.820 0.014 0.000 2.320 497 A HA 0.465 4.785 4.320 -0.000 0.000 0.334 497 A C -2.388 175.204 177.584 0.015 0.000 1.147 497 A CA -1.656 50.394 52.037 0.021 0.000 0.820 497 A CB 0.586 19.609 19.000 0.038 0.000 1.218 497 A HN -0.119 nan 8.150 nan 0.000 0.482 498 P HA 0.264 nan 4.420 nan 0.000 0.272 498 P C -2.569 174.747 177.300 0.027 0.000 1.223 498 P CA -0.811 62.300 63.100 0.018 0.000 0.784 498 P CB -0.073 31.639 31.700 0.021 0.000 0.923 499 P HA 0.193 nan 4.420 nan 0.000 0.272 499 P C -2.179 175.161 177.300 0.066 0.000 1.240 499 P CA -1.157 61.958 63.100 0.025 0.000 0.791 499 P CB -0.956 30.744 31.700 0.001 0.000 0.978 500 P HA 0.217 nan 4.420 nan 0.000 0.273 500 P C -2.442 174.896 177.300 0.064 0.000 1.250 500 P CA -1.525 61.642 63.100 0.113 0.000 0.793 500 P CB -1.398 30.407 31.700 0.174 0.000 1.011 501 P HA -0.004 nan 4.420 nan 0.000 0.252 501 P C -0.535 176.782 177.300 0.028 0.000 1.147 501 P CA 2.169 65.287 63.100 0.029 0.000 0.779 501 P CB -0.538 31.175 31.700 0.021 0.000 0.733 502 G N 0.000 108.813 108.800 0.021 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 45.110 45.100 0.017 0.000 0.502 502 G HN 0.000 nan 8.290 nan 0.000 0.925