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 2a8d_1_F DATA FIRST_RESID 1 DATA SEQUENCE MDKIKQLFAN NYSWAQRMKE ENSTYFKELA DHQTPHYLWI GCSDSRVPAE DATA SEQUENCE KLTNLEPGEL FVHRNVANQV IHTDFNCLSV VQYAVDVLKI EHIIICGHTN DATA SEQUENCE CGGIHAAMAD KDLGLINNWL LHIRDIWFKH GHLLGKLSPE KRADMLTKIN DATA SEQUENCE VAEQVYNLGR TSIVKSAWER GQKLSLHGWV YDVNDGFLVD QGVMATSRET DATA SEQUENCE LEISYRNAIA RLSILDEEN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.317 176.300 0.029 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 D N 1.327 121.739 120.400 0.020 0.000 2.421 2 D HA -0.228 4.412 4.640 -0.000 0.000 0.195 2 D C 1.143 177.460 176.300 0.028 0.000 1.022 2 D CA 2.610 56.623 54.000 0.021 0.000 0.871 2 D CB -0.049 40.760 40.800 0.014 0.000 1.026 2 D HN 0.414 nan 8.370 nan 0.000 0.462 3 K N -0.041 120.373 120.400 0.022 0.000 2.059 3 K HA -0.114 4.205 4.320 -0.000 0.000 0.212 3 K C 2.083 178.704 176.600 0.034 0.000 1.050 3 K CA 0.687 56.987 56.287 0.021 0.000 0.927 3 K CB -0.351 32.155 32.500 0.009 0.000 0.714 3 K HN 0.219 nan 8.250 nan 0.000 0.447 4 I N 1.118 121.716 120.570 0.046 0.000 2.252 4 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 4 I C 1.851 178.055 176.117 0.145 0.000 1.102 4 I CA 1.478 62.826 61.300 0.080 0.000 1.385 4 I CB -0.704 37.349 38.000 0.089 0.000 1.064 4 I HN 0.222 nan 8.210 nan 0.000 0.414 5 K N 0.113 120.582 120.400 0.115 0.000 2.026 5 K HA -0.256 4.063 4.320 -0.000 0.000 0.208 5 K C 2.095 178.773 176.600 0.130 0.000 1.048 5 K CA 1.432 57.790 56.287 0.119 0.000 0.929 5 K CB -0.152 32.379 32.500 0.052 0.000 0.713 5 K HN 0.141 nan 8.250 nan 0.000 0.439 6 Q N 1.495 121.348 119.800 0.088 0.000 2.050 6 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 6 Q C 1.921 177.978 176.000 0.094 0.000 0.980 6 Q CA 1.373 57.223 55.803 0.077 0.000 0.840 6 Q CB -0.372 28.394 28.738 0.046 0.000 0.898 6 Q HN 0.341 nan 8.270 nan 0.000 0.424 7 L N -0.796 120.473 121.223 0.077 0.000 2.012 7 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 7 L C 2.016 178.938 176.870 0.085 0.000 1.073 7 L CA 1.511 56.374 54.840 0.038 0.000 0.748 7 L CB -0.363 41.684 42.059 -0.020 0.000 0.891 7 L HN 0.288 nan 8.230 nan 0.000 0.431 8 F N 0.276 120.250 119.950 0.040 0.000 2.126 8 F HA -0.229 4.298 4.527 -0.000 0.000 0.299 8 F C 2.517 178.376 175.800 0.097 0.000 1.096 8 F CA 1.307 59.344 58.000 0.061 0.000 1.255 8 F CB -0.801 38.219 39.000 0.032 0.000 0.997 8 F HN 0.191 nan 8.300 nan 0.000 0.479 9 A N -0.019 122.979 122.820 0.298 0.000 1.877 9 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 9 A C 2.080 179.808 177.584 0.239 0.000 1.186 9 A CA 2.001 54.172 52.037 0.223 0.000 0.620 9 A CB -0.914 18.167 19.000 0.134 0.000 0.822 9 A HN 0.402 nan 8.150 nan 0.000 0.443 10 N N 0.479 119.287 118.700 0.179 0.000 2.104 10 N HA -0.177 4.563 4.740 -0.000 0.000 0.190 10 N C 1.702 177.343 175.510 0.218 0.000 1.024 10 N CA 1.432 54.574 53.050 0.154 0.000 0.853 10 N CB -0.595 37.939 38.487 0.078 0.000 1.008 10 N HN 0.695 nan 8.380 nan 0.000 0.424 11 N N -0.342 118.494 118.700 0.226 0.000 2.084 11 N HA -0.220 4.520 4.740 -0.000 0.000 0.190 11 N C 1.732 177.476 175.510 0.390 0.000 1.030 11 N CA 0.989 54.216 53.050 0.295 0.000 0.849 11 N CB -0.258 38.348 38.487 0.198 0.000 1.012 11 N HN 0.248 nan 8.380 nan 0.000 0.423 12 Y N 1.951 122.395 120.300 0.240 0.000 2.097 12 Y HA -0.168 4.382 4.550 -0.000 0.000 0.282 12 Y C 2.845 178.827 175.900 0.136 0.000 1.152 12 Y CA 2.017 60.224 58.100 0.179 0.000 1.136 12 Y CB -0.673 37.873 38.460 0.145 0.000 0.975 12 Y HN 0.057 nan 8.280 nan 0.000 0.498 13 S N -0.356 115.475 115.700 0.219 0.000 2.365 13 S HA -0.280 4.189 4.470 -0.000 0.000 0.225 13 S C 1.582 176.218 174.600 0.059 0.000 1.039 13 S CA 1.538 59.801 58.200 0.104 0.000 1.033 13 S CB -0.996 62.297 63.200 0.154 0.000 0.887 13 S HN 0.768 nan 8.310 nan 0.000 0.447 14 W N 2.445 123.742 121.300 -0.005 0.000 2.353 14 W HA -0.129 4.531 4.660 -0.000 0.000 0.319 14 W C 2.512 179.022 176.519 -0.015 0.000 1.207 14 W CA 1.413 58.748 57.345 -0.017 0.000 1.291 14 W CB -0.981 28.473 29.460 -0.010 0.000 1.159 14 W HN 0.223 nan 8.180 nan 0.000 0.478 15 A N 0.215 122.850 122.820 -0.309 0.000 1.940 15 A HA -0.277 4.043 4.320 -0.000 0.000 0.219 15 A C 1.986 179.307 177.584 -0.439 0.000 1.176 15 A CA 1.997 53.699 52.037 -0.559 0.000 0.631 15 A CB -0.929 17.965 19.000 -0.177 0.000 0.814 15 A HN 0.594 nan 8.150 nan 0.000 0.446 16 Q N -1.068 118.495 119.800 -0.394 0.000 2.020 16 Q HA -0.203 4.136 4.340 -0.000 0.000 0.202 16 Q C 2.440 178.286 176.000 -0.257 0.000 0.982 16 Q CA 1.609 57.201 55.803 -0.352 0.000 0.838 16 Q CB -0.242 28.258 28.738 -0.398 0.000 0.899 16 Q HN 0.720 nan 8.270 nan 0.000 0.423 17 R N 0.076 120.431 120.500 -0.242 0.000 2.113 17 R HA -0.197 4.143 4.340 -0.000 0.000 0.244 17 R C 2.231 178.402 176.300 -0.215 0.000 1.142 17 R CA 1.791 57.780 56.100 -0.186 0.000 0.953 17 R CB -0.066 30.144 30.300 -0.150 0.000 0.860 17 R HN 0.220 nan 8.270 nan 0.000 0.438 18 M N 0.644 120.032 119.600 -0.353 0.000 2.108 18 M HA -0.183 4.297 4.480 -0.000 0.000 0.261 18 M C 2.218 178.447 176.300 -0.118 0.000 1.066 18 M CA 1.667 56.800 55.300 -0.279 0.000 1.107 18 M CB -0.872 31.477 32.600 -0.418 0.000 1.356 18 M HN 0.173 nan 8.290 nan 0.000 0.406 19 K N 0.472 120.790 120.400 -0.137 0.000 2.057 19 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 19 K C 1.787 178.344 176.600 -0.070 0.000 1.050 19 K CA 1.315 57.550 56.287 -0.086 0.000 0.935 19 K CB 0.113 32.540 32.500 -0.121 0.000 0.715 19 K HN 0.366 nan 8.250 nan 0.000 0.439 20 E N 0.172 120.318 120.200 -0.089 0.000 2.107 20 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 20 E C 1.652 178.223 176.600 -0.049 0.000 0.982 20 E CA 0.860 57.221 56.400 -0.064 0.000 0.809 20 E CB 0.130 29.789 29.700 -0.068 0.000 0.756 20 E HN 0.246 nan 8.360 nan 0.000 0.459 21 E N 0.662 120.826 120.200 -0.060 0.000 2.472 21 E HA -0.123 4.226 4.350 -0.000 0.000 0.200 21 E C 0.193 176.777 176.600 -0.026 0.000 1.046 21 E CA 0.259 56.632 56.400 -0.044 0.000 0.871 21 E CB -0.148 29.518 29.700 -0.058 0.000 0.806 21 E HN 0.139 nan 8.360 nan 0.000 0.533 22 N N -0.607 118.080 118.700 -0.021 0.000 2.741 22 N HA -0.225 4.515 4.740 -0.000 0.000 0.250 22 N C -0.833 174.687 175.510 0.017 0.000 1.115 22 N CA 0.780 53.830 53.050 -0.000 0.000 0.724 22 N CB -1.375 37.112 38.487 -0.001 0.000 1.090 22 N HN 0.101 nan 8.380 nan 0.000 0.558 23 S N -1.276 114.431 115.700 0.013 0.000 2.554 23 S HA 0.098 4.567 4.470 -0.000 0.000 0.290 23 S C 1.614 176.257 174.600 0.072 0.000 1.309 23 S CA 0.781 58.995 58.200 0.024 0.000 1.047 23 S CB 0.444 63.632 63.200 -0.019 0.000 0.828 23 S HN 0.464 nan 8.310 nan 0.000 0.509 24 T N 2.328 116.921 114.554 0.065 0.000 3.069 24 T HA 0.058 4.407 4.350 -0.000 0.000 0.252 24 T C 1.348 176.088 174.700 0.067 0.000 1.053 24 T CA 0.191 62.335 62.100 0.074 0.000 0.964 24 T CB -0.411 68.489 68.868 0.053 0.000 1.005 24 T HN 0.707 nan 8.240 nan 0.000 0.532 25 Y N 2.416 122.643 120.300 -0.122 0.000 2.030 25 Y HA -0.285 4.265 4.550 -0.000 0.000 0.272 25 Y C 1.542 177.324 175.900 -0.196 0.000 1.185 25 Y CA 1.636 59.596 58.100 -0.234 0.000 1.120 25 Y CB -0.909 37.270 38.460 -0.468 0.000 0.955 25 Y HN 0.280 nan 8.280 nan 0.000 0.495 26 F N 0.323 120.273 119.950 -0.001 0.000 2.161 26 F HA -0.183 4.344 4.527 -0.000 0.000 0.300 26 F C 2.615 178.365 175.800 -0.083 0.000 1.089 26 F CA 1.873 59.815 58.000 -0.096 0.000 1.282 26 F CB -0.537 38.489 39.000 0.043 0.000 1.010 26 F HN 0.010 nan 8.300 nan 0.000 0.485 27 K N 0.734 121.210 120.400 0.127 0.000 2.148 27 K HA -0.154 4.166 4.320 -0.000 0.000 0.204 27 K C 1.757 178.375 176.600 0.030 0.000 1.050 27 K CA 1.396 57.728 56.287 0.074 0.000 0.942 27 K CB -0.064 32.476 32.500 0.067 0.000 0.724 27 K HN 0.313 nan 8.250 nan 0.000 0.446 28 E N 0.815 121.018 120.200 0.006 0.000 2.107 28 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 28 E C 2.063 178.731 176.600 0.114 0.000 0.982 28 E CA 0.620 57.050 56.400 0.050 0.000 0.809 28 E CB -0.043 29.689 29.700 0.054 0.000 0.756 28 E HN 0.304 nan 8.360 nan 0.000 0.459 29 L N 0.893 122.069 121.223 -0.079 0.000 2.017 29 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 29 L C 2.406 179.318 176.870 0.070 0.000 1.073 29 L CA 1.272 56.069 54.840 -0.072 0.000 0.745 29 L CB -0.312 41.577 42.059 -0.284 0.000 0.894 29 L HN 0.117 nan 8.230 nan 0.000 0.432 30 A N -0.770 122.077 122.820 0.044 0.000 2.076 30 A HA -0.279 4.041 4.320 -0.000 0.000 0.220 30 A C 2.012 179.606 177.584 0.017 0.000 1.160 30 A CA 1.815 53.878 52.037 0.044 0.000 0.653 30 A CB -0.627 18.399 19.000 0.042 0.000 0.801 30 A HN 0.630 nan 8.150 nan 0.000 0.455 31 D N -0.638 119.757 120.400 -0.009 0.000 2.234 31 D HA -0.103 4.537 4.640 -0.000 0.000 0.205 31 D C -0.150 176.002 176.300 -0.247 0.000 0.962 31 D CA 0.682 54.592 54.000 -0.151 0.000 0.855 31 D CB -0.067 40.582 40.800 -0.252 0.000 0.951 31 D HN 0.610 nan 8.370 nan 0.000 0.500 32 H N 1.107 120.179 119.070 0.004 0.000 2.565 32 H HA 0.237 4.793 4.556 -0.000 0.000 0.231 32 H C 1.057 176.381 175.328 -0.006 0.000 1.692 32 H CA -0.374 55.681 56.048 0.012 0.000 1.269 32 H CB 0.945 30.725 29.762 0.029 0.000 1.615 32 H HN -0.043 nan 8.280 nan 0.000 0.554 33 Q N 0.571 120.399 119.800 0.046 0.000 2.083 33 Q HA 0.008 4.348 4.340 -0.000 0.000 0.198 33 Q C 0.288 176.285 176.000 -0.005 0.000 0.969 33 Q CA 0.955 56.773 55.803 0.026 0.000 0.838 33 Q CB 0.304 29.043 28.738 0.002 0.000 0.900 33 Q HN 0.419 nan 8.270 nan 0.000 0.436 34 T N 3.343 117.854 114.554 -0.071 0.000 2.771 34 T HA 0.408 4.758 4.350 -0.000 0.000 0.281 34 T C -2.450 172.068 174.700 -0.304 0.000 0.982 34 T CA -1.405 60.593 62.100 -0.170 0.000 0.978 34 T CB 1.838 70.582 68.868 -0.208 0.000 0.930 34 T HN -0.066 nan 8.240 nan 0.000 0.447 35 P HA 0.262 nan 4.420 nan 0.000 0.274 35 P C 0.398 177.463 177.300 -0.391 0.000 1.237 35 P CA -0.417 62.583 63.100 -0.166 0.000 0.793 35 P CB 0.570 32.319 31.700 0.083 0.000 0.977 36 H N -0.317 118.710 119.070 -0.072 0.000 2.827 36 H HA 0.217 4.773 4.556 -0.000 0.000 0.269 36 H C -0.324 174.721 175.328 -0.472 0.000 1.031 36 H CA 0.447 56.279 56.048 -0.361 0.000 1.202 36 H CB 0.273 29.694 29.762 -0.568 0.000 1.511 36 H HN 0.439 nan 8.280 nan 0.000 0.517 37 Y N 0.413 120.875 120.300 0.270 0.000 2.470 37 Y HA 0.321 4.871 4.550 -0.000 0.000 0.341 37 Y C -0.664 175.414 175.900 0.297 0.000 1.021 37 Y CA -1.256 57.023 58.100 0.298 0.000 1.025 37 Y CB 2.028 40.686 38.460 0.331 0.000 1.266 37 Y HN -0.173 nan 8.280 nan 0.000 0.448 38 L N 3.975 125.453 121.223 0.426 0.000 2.272 38 L HA 0.468 4.808 4.340 -0.000 0.000 0.289 38 L C -1.339 175.749 176.870 0.363 0.000 1.032 38 L CA -0.898 54.182 54.840 0.400 0.000 0.810 38 L CB 0.679 42.927 42.059 0.314 0.000 1.205 38 L HN 0.792 nan 8.230 nan 0.000 0.422 39 W N 8.218 129.613 121.300 0.159 0.000 2.376 39 W HA 0.472 5.131 4.660 -0.000 0.000 0.312 39 W C -1.436 175.130 176.519 0.079 0.000 1.060 39 W CA -0.908 56.485 57.345 0.081 0.000 1.221 39 W CB 1.408 30.903 29.460 0.059 0.000 1.281 39 W HN 0.446 nan 8.180 nan 0.000 0.456 40 I N 6.988 127.514 120.570 -0.073 0.000 2.359 40 I HA 0.403 4.573 4.170 -0.000 0.000 0.284 40 I C 0.673 176.740 176.117 -0.084 0.000 1.018 40 I CA -0.226 61.094 61.300 0.034 0.000 1.173 40 I CB 0.881 38.908 38.000 0.046 0.000 1.326 40 I HN 0.419 nan 8.210 nan 0.000 0.462 41 G N 4.259 113.126 108.800 0.112 0.000 3.042 41 G HA2 0.446 4.406 3.960 -0.000 0.000 0.278 41 G HA3 0.446 4.406 3.960 -0.000 0.000 0.278 41 G C -1.372 173.605 174.900 0.129 0.000 1.371 41 G CA -0.477 44.723 45.100 0.167 0.000 1.009 41 G HN 0.572 nan 8.290 nan 0.000 0.523 42 C N -0.363 119.042 119.300 0.176 0.000 2.466 42 C HA 0.546 5.006 4.460 -0.000 0.000 0.379 42 C C 2.179 177.210 174.990 0.069 0.000 1.251 42 C CA -0.066 59.037 59.018 0.142 0.000 2.263 42 C CB 0.829 28.732 27.740 0.272 0.000 2.511 42 C HN 0.664 nan 8.230 nan 0.000 0.573 43 S N 2.178 117.894 115.700 0.027 0.000 2.469 43 S HA -0.121 4.349 4.470 -0.000 0.000 0.238 43 S C 1.390 175.981 174.600 -0.016 0.000 0.998 43 S CA 1.269 59.456 58.200 -0.022 0.000 0.957 43 S CB -0.280 62.889 63.200 -0.052 0.000 0.764 43 S HN 0.825 nan 8.310 nan 0.000 0.514 44 D N 1.199 121.606 120.400 0.012 0.000 2.149 44 D HA -0.075 4.565 4.640 -0.000 0.000 0.198 44 D C 0.953 177.202 176.300 -0.086 0.000 0.990 44 D CA 0.909 54.892 54.000 -0.028 0.000 0.839 44 D CB -0.375 40.412 40.800 -0.023 0.000 0.948 44 D HN 0.303 nan 8.370 nan 0.000 0.460 45 S N 0.019 115.664 115.700 -0.092 0.000 3.447 45 S HA -0.236 4.234 4.470 -0.000 0.000 0.371 45 S C 1.240 175.791 174.600 -0.081 0.000 0.951 45 S CA 0.091 58.254 58.200 -0.063 0.000 1.269 45 S CB -0.510 62.658 63.200 -0.053 0.000 0.919 45 S HN 0.173 nan 8.310 nan 0.000 0.516 46 R N 0.391 120.812 120.500 -0.131 0.000 2.070 46 R HA 0.029 4.369 4.340 -0.000 0.000 0.232 46 R C 0.961 177.262 176.300 0.002 0.000 1.138 46 R CA 1.679 57.745 56.100 -0.055 0.000 0.936 46 R CB -0.644 29.619 30.300 -0.061 0.000 0.839 46 R HN 0.457 nan 8.270 nan 0.000 0.429 47 V N 3.553 123.497 119.914 0.050 0.000 2.350 47 V HA 0.248 4.368 4.120 -0.000 0.000 0.285 47 V C -2.250 173.745 176.094 -0.166 0.000 1.014 47 V CA -2.074 60.155 62.300 -0.118 0.000 0.831 47 V CB 1.586 33.221 31.823 -0.314 0.000 1.000 47 V HN 0.081 nan 8.190 nan 0.000 0.433 48 P HA -0.003 nan 4.420 nan 0.000 0.264 48 P C 0.831 177.925 177.300 -0.344 0.000 1.179 48 P CA 0.363 63.331 63.100 -0.219 0.000 0.763 48 P CB 0.753 32.330 31.700 -0.205 0.000 0.806 49 A N 3.366 125.877 122.820 -0.515 0.000 1.972 49 A HA -0.222 4.097 4.320 -0.000 0.000 0.219 49 A C 1.847 179.020 177.584 -0.685 0.000 1.169 49 A CA 1.681 53.123 52.037 -0.990 0.000 0.635 49 A CB -0.865 17.070 19.000 -1.775 0.000 0.810 49 A HN 0.542 nan 8.150 nan 0.000 0.446 50 E N -0.204 119.728 120.200 -0.447 0.000 2.077 50 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 50 E C 2.001 178.445 176.600 -0.260 0.000 0.989 50 E CA 1.608 57.826 56.400 -0.303 0.000 0.800 50 E CB -0.182 29.389 29.700 -0.215 0.000 0.746 50 E HN 0.702 nan 8.360 nan 0.000 0.452 51 K N 0.375 120.620 120.400 -0.258 0.000 2.097 51 K HA -0.032 4.288 4.320 -0.000 0.000 0.205 51 K C 1.870 178.326 176.600 -0.240 0.000 1.050 51 K CA 0.755 56.909 56.287 -0.223 0.000 0.938 51 K CB -0.064 32.311 32.500 -0.209 0.000 0.718 51 K HN 0.060 nan 8.250 nan 0.000 0.442 52 L N 0.396 121.445 121.223 -0.290 0.000 2.131 52 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 52 L C 2.240 178.997 176.870 -0.188 0.000 1.092 52 L CA 1.724 56.408 54.840 -0.260 0.000 0.759 52 L CB -0.436 41.474 42.059 -0.249 0.000 0.903 52 L HN 0.461 nan 8.230 nan 0.000 0.435 53 T N -5.786 108.640 114.554 -0.213 0.000 2.990 53 T HA 0.013 4.363 4.350 -0.000 0.000 0.250 53 T C 1.070 175.682 174.700 -0.146 0.000 1.041 53 T CA 0.181 62.186 62.100 -0.157 0.000 1.010 53 T CB -0.172 68.587 68.868 -0.182 0.000 1.003 53 T HN 0.388 nan 8.240 nan 0.000 0.499 54 N N 0.747 119.354 118.700 -0.156 0.000 2.693 54 N HA -0.147 4.593 4.740 -0.000 0.000 0.249 54 N C -0.535 174.919 175.510 -0.093 0.000 1.119 54 N CA -0.081 52.899 53.050 -0.118 0.000 0.717 54 N CB -1.285 37.143 38.487 -0.099 0.000 1.071 54 N HN 0.545 nan 8.380 nan 0.000 0.555 55 L N 1.010 122.168 121.223 -0.110 0.000 2.472 55 L HA 0.131 4.471 4.340 -0.000 0.000 0.260 55 L C 0.923 177.751 176.870 -0.069 0.000 1.209 55 L CA 0.033 54.831 54.840 -0.070 0.000 0.817 55 L CB 0.346 42.360 42.059 -0.076 0.000 1.106 55 L HN 0.182 nan 8.230 nan 0.000 0.479 56 E N 2.413 122.568 120.200 -0.076 0.000 2.373 56 E HA 0.113 4.463 4.350 -0.000 0.000 0.267 56 E C -2.171 174.278 176.600 -0.252 0.000 1.032 56 E CA -1.692 54.587 56.400 -0.202 0.000 0.889 56 E CB -0.007 29.474 29.700 -0.365 0.000 0.984 56 E HN 0.326 nan 8.360 nan 0.000 0.425 57 P HA -0.116 nan 4.420 nan 0.000 0.264 57 P C 0.626 177.821 177.300 -0.175 0.000 1.183 57 P CA 0.788 63.799 63.100 -0.148 0.000 0.763 57 P CB 0.608 32.215 31.700 -0.154 0.000 0.807 58 G N 2.834 111.609 108.800 -0.042 0.000 2.176 58 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.253 58 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.253 58 G C 0.846 175.796 174.900 0.084 0.000 0.979 58 G CA -0.097 45.025 45.100 0.036 0.000 0.641 58 G HN 0.532 nan 8.290 nan 0.000 0.530 59 E N -0.312 119.936 120.200 0.081 0.000 2.481 59 E HA 0.198 4.548 4.350 -0.000 0.000 0.195 59 E C 1.142 177.933 176.600 0.318 0.000 1.047 59 E CA 0.355 56.883 56.400 0.213 0.000 0.867 59 E CB 0.202 30.086 29.700 0.306 0.000 0.858 59 E HN 0.603 nan 8.360 nan 0.000 0.513 60 L N 0.830 122.192 121.223 0.231 0.000 2.307 60 L HA 0.335 4.675 4.340 -0.000 0.000 0.284 60 L C -0.473 176.576 176.870 0.300 0.000 1.023 60 L CA -0.848 54.155 54.840 0.271 0.000 0.810 60 L CB 1.095 43.222 42.059 0.113 0.000 1.231 60 L HN -0.150 nan 8.230 nan 0.000 0.423 61 F N 3.974 124.034 119.950 0.184 0.000 2.411 61 F HA 0.603 5.130 4.527 -0.000 0.000 0.352 61 F C -0.374 175.550 175.800 0.206 0.000 1.123 61 F CA -0.621 57.478 58.000 0.164 0.000 1.044 61 F CB 1.308 40.402 39.000 0.156 0.000 1.135 61 F HN 0.007 nan 8.300 nan 0.000 0.461 62 V N 5.213 125.034 119.914 -0.155 0.000 2.715 62 V HA 0.416 4.535 4.120 -0.000 0.000 0.310 62 V C -1.244 174.824 176.094 -0.044 0.000 1.054 62 V CA -0.842 61.451 62.300 -0.011 0.000 0.928 62 V CB 1.800 33.620 31.823 -0.004 0.000 1.007 62 V HN 0.772 nan 8.190 nan 0.000 0.437 63 H N 3.396 122.471 119.070 0.009 0.000 2.759 63 H HA 0.721 5.277 4.556 -0.000 0.000 0.354 63 H C -0.818 174.549 175.328 0.064 0.000 1.074 63 H CA -0.629 55.418 56.048 -0.002 0.000 1.226 63 H CB 1.441 31.212 29.762 0.015 0.000 1.648 63 H HN 0.635 nan 8.280 nan 0.000 0.529 64 R N 3.531 123.654 120.500 -0.628 0.000 2.621 64 R HA 0.390 4.730 4.340 -0.000 0.000 0.284 64 R C -1.080 174.930 176.300 -0.482 0.000 0.998 64 R CA -1.063 54.799 56.100 -0.396 0.000 0.895 64 R CB 1.737 31.949 30.300 -0.146 0.000 1.195 64 R HN 0.892 nan 8.270 nan 0.000 0.450 65 N N -1.300 117.259 118.700 -0.235 0.000 2.853 65 N HA 0.221 4.960 4.740 -0.000 0.000 0.258 65 N C -1.204 174.330 175.510 0.039 0.000 1.444 65 N CA -0.908 52.080 53.050 -0.103 0.000 0.837 65 N CB 0.963 39.516 38.487 0.110 0.000 1.489 65 N HN 0.119 nan 8.380 nan 0.000 0.529 66 V N 0.464 120.401 119.914 0.039 0.000 2.425 66 V HA 0.428 4.548 4.120 -0.000 0.000 0.276 66 V C 1.003 177.288 176.094 0.317 0.000 1.017 66 V CA 0.704 63.088 62.300 0.141 0.000 1.062 66 V CB -0.674 31.176 31.823 0.045 0.000 0.997 66 V HN 1.224 nan 8.190 nan 0.000 0.476 67 A N 5.291 128.218 122.820 0.177 0.000 3.061 67 A HA -0.169 4.151 4.320 -0.000 0.000 0.244 67 A C 0.856 178.497 177.584 0.095 0.000 1.357 67 A CA 0.520 52.621 52.037 0.108 0.000 0.889 67 A CB -2.195 16.854 19.000 0.082 0.000 1.092 67 A HN 1.917 nan 8.150 nan 0.000 0.694 68 N N -1.398 117.375 118.700 0.122 0.000 2.678 68 N HA -0.245 4.495 4.740 -0.000 0.000 0.268 68 N C -0.205 175.345 175.510 0.066 0.000 1.010 68 N CA 1.638 54.742 53.050 0.090 0.000 0.784 68 N CB -1.263 37.252 38.487 0.047 0.000 0.905 68 N HN 0.922 nan 8.380 nan 0.000 0.552 69 Q N -0.112 119.757 119.800 0.115 0.000 2.214 69 Q HA 0.567 4.907 4.340 -0.000 0.000 0.251 69 Q C -0.140 175.853 176.000 -0.011 0.000 0.936 69 Q CA -0.804 54.990 55.803 -0.014 0.000 0.894 69 Q CB 2.179 30.805 28.738 -0.186 0.000 1.252 69 Q HN 0.245 nan 8.270 nan 0.000 0.448 70 V N 3.803 123.641 119.914 -0.127 0.000 2.315 70 V HA 0.285 4.405 4.120 -0.000 0.000 0.265 70 V C -0.238 175.687 176.094 -0.281 0.000 1.019 70 V CA -0.308 61.913 62.300 -0.132 0.000 0.824 70 V CB 0.415 32.179 31.823 -0.098 0.000 1.072 70 V HN 0.658 nan 8.190 nan 0.000 0.448 71 I N 3.416 123.762 120.570 -0.373 0.000 2.529 71 I HA 0.206 4.376 4.170 -0.000 0.000 0.284 71 I C 1.796 177.711 176.117 -0.336 0.000 1.082 71 I CA -0.376 60.582 61.300 -0.570 0.000 1.406 71 I CB 0.883 38.415 38.000 -0.780 0.000 1.405 71 I HN 0.590 nan 8.210 nan 0.000 0.548 72 H N 3.192 122.131 119.070 -0.218 0.000 2.357 72 H HA -0.138 4.417 4.556 -0.000 0.000 0.296 72 H C 1.629 176.885 175.328 -0.119 0.000 1.108 72 H CA 2.080 58.040 56.048 -0.146 0.000 1.273 72 H CB -0.496 29.203 29.762 -0.105 0.000 1.367 72 H HN 0.655 nan 8.280 nan 0.000 0.498 73 T N -1.162 113.407 114.554 0.024 0.000 3.243 73 T HA 0.105 4.455 4.350 -0.000 0.000 0.264 73 T C 0.066 174.791 174.700 0.041 0.000 1.000 73 T CA -0.442 61.675 62.100 0.028 0.000 0.901 73 T CB -0.132 68.778 68.868 0.069 0.000 1.083 73 T HN 0.002 nan 8.240 nan 0.000 0.559 74 D N 0.634 121.036 120.400 0.003 0.000 2.380 74 D HA 0.258 4.898 4.640 -0.000 0.000 0.230 74 D C 0.524 176.872 176.300 0.081 0.000 1.154 74 D CA -1.218 52.835 54.000 0.089 0.000 0.859 74 D CB 0.055 40.912 40.800 0.095 0.000 1.045 74 D HN 0.159 nan 8.370 nan 0.000 0.495 75 F N 3.489 123.464 119.950 0.041 0.000 2.161 75 F HA -0.213 4.314 4.527 -0.000 0.000 0.300 75 F C 2.138 177.941 175.800 0.004 0.000 1.089 75 F CA 1.118 59.129 58.000 0.019 0.000 1.282 75 F CB 0.009 39.024 39.000 0.024 0.000 1.010 75 F HN 0.432 nan 8.300 nan 0.000 0.485 76 N N 0.133 118.977 118.700 0.240 0.000 2.013 76 N HA -0.259 4.481 4.740 -0.000 0.000 0.195 76 N C 2.239 177.717 175.510 -0.053 0.000 1.051 76 N CA 1.937 55.065 53.050 0.130 0.000 0.851 76 N CB -1.116 37.465 38.487 0.155 0.000 1.044 76 N HN 0.427 nan 8.380 nan 0.000 0.422 77 C N 1.016 120.235 119.300 -0.135 0.000 2.432 77 C HA 0.056 4.516 4.460 -0.000 0.000 0.277 77 C C 2.915 177.770 174.990 -0.225 0.000 1.249 77 C CA 0.316 59.097 59.018 -0.394 0.000 1.725 77 C CB -1.395 26.225 27.740 -0.200 0.000 2.028 77 C HN 0.506 nan 8.230 nan 0.000 0.477 78 L N 0.461 121.591 121.223 -0.156 0.000 2.131 78 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 78 L C 2.763 179.547 176.870 -0.144 0.000 1.092 78 L CA 1.622 56.359 54.840 -0.172 0.000 0.759 78 L CB -0.843 41.070 42.059 -0.243 0.000 0.903 78 L HN 0.396 nan 8.230 nan 0.000 0.435 79 S N -0.359 115.277 115.700 -0.107 0.000 2.355 79 S HA -0.133 4.336 4.470 -0.000 0.000 0.222 79 S C 2.061 176.701 174.600 0.066 0.000 1.031 79 S CA 1.051 59.248 58.200 -0.005 0.000 0.993 79 S CB -0.107 63.153 63.200 0.099 0.000 0.859 79 S HN 0.159 nan 8.310 nan 0.000 0.453 80 V N 1.490 121.425 119.914 0.036 0.000 2.287 80 V HA -0.157 3.963 4.120 -0.000 0.000 0.248 80 V C 2.320 178.543 176.094 0.215 0.000 1.053 80 V CA 1.556 63.955 62.300 0.165 0.000 1.027 80 V CB -0.791 31.027 31.823 -0.008 0.000 0.646 80 V HN 0.326 nan 8.190 nan 0.000 0.447 81 V N -0.210 119.736 119.914 0.053 0.000 2.295 81 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 81 V C 2.532 178.627 176.094 0.001 0.000 1.049 81 V CA 2.286 64.599 62.300 0.021 0.000 1.024 81 V CB -0.693 31.093 31.823 -0.062 0.000 0.648 81 V HN 0.567 nan 8.190 nan 0.000 0.447 82 Q N -0.884 118.910 119.800 -0.011 0.000 2.119 82 Q HA -0.239 4.101 4.340 -0.000 0.000 0.201 82 Q C 2.175 178.188 176.000 0.021 0.000 0.972 82 Q CA 2.032 57.818 55.803 -0.027 0.000 0.847 82 Q CB -0.277 28.435 28.738 -0.044 0.000 0.903 82 Q HN 0.765 nan 8.270 nan 0.000 0.433 83 Y N 0.434 120.712 120.300 -0.036 0.000 2.184 83 Y HA -0.067 4.483 4.550 -0.000 0.000 0.290 83 Y C 2.159 177.971 175.900 -0.147 0.000 1.129 83 Y CA 1.720 59.786 58.100 -0.055 0.000 1.144 83 Y CB -0.491 37.981 38.460 0.020 0.000 0.995 83 Y HN 0.147 nan 8.280 nan 0.000 0.513 84 A N -0.746 122.015 122.820 -0.099 0.000 1.933 84 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 84 A C 2.270 179.709 177.584 -0.242 0.000 1.175 84 A CA 2.076 53.948 52.037 -0.274 0.000 0.628 84 A CB -1.186 17.825 19.000 0.019 0.000 0.814 84 A HN 0.343 nan 8.150 nan 0.000 0.444 85 V N 0.103 119.922 119.914 -0.159 0.000 2.300 85 V HA -0.122 3.998 4.120 -0.000 0.000 0.241 85 V C 2.031 178.020 176.094 -0.174 0.000 1.034 85 V CA 2.022 64.225 62.300 -0.160 0.000 1.021 85 V CB -0.698 31.033 31.823 -0.153 0.000 0.662 85 V HN 0.449 nan 8.190 nan 0.000 0.458 86 D N -0.219 120.086 120.400 -0.158 0.000 2.224 86 D HA -0.069 4.571 4.640 -0.000 0.000 0.205 86 D C 1.903 178.098 176.300 -0.175 0.000 0.965 86 D CA 1.001 54.918 54.000 -0.139 0.000 0.852 86 D CB 0.132 40.874 40.800 -0.096 0.000 0.947 86 D HN 0.332 nan 8.370 nan 0.000 0.494 87 V N 0.122 119.868 119.914 -0.280 0.000 2.627 87 V HA 0.037 4.157 4.120 -0.000 0.000 0.239 87 V C 2.288 178.124 176.094 -0.431 0.000 1.077 87 V CA 0.406 62.486 62.300 -0.368 0.000 1.103 87 V CB -0.079 31.415 31.823 -0.549 0.000 0.802 87 V HN 0.094 nan 8.190 nan 0.000 0.482 88 L N -0.215 120.662 121.223 -0.576 0.000 2.395 88 L HA 0.111 4.451 4.340 -0.000 0.000 0.218 88 L C 0.900 177.590 176.870 -0.301 0.000 1.130 88 L CA 0.355 54.907 54.840 -0.479 0.000 0.826 88 L CB -0.253 41.436 42.059 -0.617 0.000 0.941 88 L HN 0.294 nan 8.230 nan 0.000 0.451 89 K N 0.301 120.549 120.400 -0.253 0.000 3.129 89 K HA -0.159 4.161 4.320 -0.000 0.000 0.273 89 K C -0.055 176.453 176.600 -0.155 0.000 1.123 89 K CA 0.659 56.843 56.287 -0.172 0.000 0.800 89 K CB -2.331 30.088 32.500 -0.134 0.000 1.238 89 K HN 0.323 nan 8.250 nan 0.000 0.492 90 I N 0.979 121.446 120.570 -0.173 0.000 2.692 90 I HA -0.088 4.082 4.170 -0.000 0.000 0.284 90 I C 1.604 177.637 176.117 -0.139 0.000 1.159 90 I CA 0.564 61.782 61.300 -0.136 0.000 1.423 90 I CB 0.434 38.382 38.000 -0.088 0.000 1.380 90 I HN 0.148 nan 8.210 nan 0.000 0.580 91 E N 3.428 123.491 120.200 -0.228 0.000 2.489 91 E HA 0.114 4.464 4.350 -0.000 0.000 0.204 91 E C -0.736 175.661 176.600 -0.338 0.000 1.006 91 E CA 0.130 56.335 56.400 -0.325 0.000 0.936 91 E CB 0.440 29.859 29.700 -0.468 0.000 1.002 91 E HN 0.459 nan 8.360 nan 0.000 0.488 92 H N 0.293 119.451 119.070 0.147 0.000 2.823 92 H HA 0.394 4.950 4.556 -0.000 0.000 0.332 92 H C -0.612 174.864 175.328 0.248 0.000 0.980 92 H CA -0.554 55.657 56.048 0.273 0.000 1.286 92 H CB 1.021 31.021 29.762 0.397 0.000 1.541 92 H HN -0.037 nan 8.280 nan 0.000 0.521 93 I N 4.871 125.623 120.570 0.304 0.000 2.389 93 I HA 0.321 4.491 4.170 -0.000 0.000 0.288 93 I C -0.036 176.124 176.117 0.071 0.000 0.999 93 I CA -0.480 60.917 61.300 0.161 0.000 1.129 93 I CB 1.581 39.617 38.000 0.060 0.000 1.288 93 I HN 0.332 nan 8.210 nan 0.000 0.444 94 I N 7.175 127.694 120.570 -0.084 0.000 2.382 94 I HA 0.420 4.590 4.170 -0.000 0.000 0.286 94 I C -0.250 175.502 176.117 -0.609 0.000 1.002 94 I CA -0.463 60.551 61.300 -0.476 0.000 1.135 94 I CB 1.683 39.213 38.000 -0.783 0.000 1.288 94 I HN 0.383 nan 8.210 nan 0.000 0.448 95 I N 5.693 125.948 120.570 -0.526 0.000 2.331 95 I HA 0.293 4.463 4.170 -0.000 0.000 0.292 95 I C -0.382 175.433 176.117 -0.503 0.000 0.998 95 I CA -0.346 60.707 61.300 -0.412 0.000 1.267 95 I CB 1.546 39.420 38.000 -0.210 0.000 1.386 95 I HN 0.571 nan 8.210 nan 0.000 0.476 96 C N 5.762 124.781 119.300 -0.467 0.000 2.397 96 C HA 0.811 5.271 4.460 -0.000 0.000 0.325 96 C C 0.445 175.439 174.990 0.007 0.000 1.201 96 C CA -0.180 58.687 59.018 -0.251 0.000 1.377 96 C CB 0.085 27.582 27.740 -0.405 0.000 2.038 96 C HN 0.948 nan 8.230 nan 0.000 0.457 97 G N 3.224 112.046 108.800 0.037 0.000 2.552 97 G HA2 0.782 4.742 3.960 -0.000 0.000 0.324 97 G HA3 0.782 4.742 3.960 -0.000 0.000 0.324 97 G C -1.212 173.647 174.900 -0.068 0.000 1.217 97 G CA -0.399 44.702 45.100 0.001 0.000 0.989 97 G HN 1.087 nan 8.290 nan 0.000 0.490 98 H N -2.804 116.095 119.070 -0.285 0.000 3.012 98 H HA 0.671 5.227 4.556 -0.000 0.000 0.367 98 H C 0.029 175.160 175.328 -0.329 0.000 1.211 98 H CA -0.550 55.152 56.048 -0.577 0.000 1.139 98 H CB 1.023 30.311 29.762 -0.789 0.000 1.838 98 H HN 0.657 nan 8.280 nan 0.000 0.550 99 T N 0.097 114.474 114.554 -0.295 0.000 2.860 99 T HA 0.126 4.476 4.350 -0.000 0.000 0.299 99 T C 0.653 175.281 174.700 -0.120 0.000 1.045 99 T CA -0.159 61.821 62.100 -0.200 0.000 1.071 99 T CB 0.371 69.194 68.868 -0.075 0.000 0.985 99 T HN 0.991 nan 8.240 nan 0.000 0.537 100 N N -0.320 118.308 118.700 -0.119 0.000 2.756 100 N HA -0.183 4.557 4.740 -0.000 0.000 0.248 100 N C -0.467 175.034 175.510 -0.015 0.000 1.062 100 N CA 0.478 53.554 53.050 0.044 0.000 0.696 100 N CB -1.507 37.069 38.487 0.148 0.000 0.946 100 N HN 0.903 nan 8.380 nan 0.000 0.548 101 C N -0.151 118.924 119.300 -0.376 0.000 2.415 101 C HA 0.637 5.097 4.460 -0.000 0.000 0.369 101 C C 2.297 177.195 174.990 -0.153 0.000 1.279 101 C CA 0.198 59.017 59.018 -0.331 0.000 1.886 101 C CB -0.009 27.333 27.740 -0.663 0.000 2.468 101 C HN 0.537 nan 8.230 nan 0.000 0.553 102 G N 4.082 112.929 108.800 0.078 0.000 2.432 102 G HA2 -0.007 3.952 3.960 -0.000 0.000 0.219 102 G HA3 -0.007 3.952 3.960 -0.000 0.000 0.219 102 G C 1.522 176.450 174.900 0.047 0.000 1.135 102 G CA 1.014 46.184 45.100 0.117 0.000 0.767 102 G HN 1.055 nan 8.290 nan 0.000 0.550 103 G N 1.000 109.808 108.800 0.014 0.000 2.408 103 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.217 103 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.217 103 G C 1.644 176.509 174.900 -0.059 0.000 1.150 103 G CA 0.745 45.855 45.100 0.016 0.000 0.776 103 G HN 0.305 nan 8.290 nan 0.000 0.542 104 I N 0.847 121.313 120.570 -0.172 0.000 2.163 104 I HA -0.114 4.056 4.170 -0.000 0.000 0.240 104 I C 2.373 178.340 176.117 -0.250 0.000 1.081 104 I CA 1.386 62.525 61.300 -0.268 0.000 1.353 104 I CB -1.575 36.184 38.000 -0.402 0.000 1.054 104 I HN 0.277 nan 8.210 nan 0.000 0.407 105 H N 0.709 119.696 119.070 -0.138 0.000 2.390 105 H HA -0.127 4.429 4.556 -0.000 0.000 0.298 105 H C 2.268 177.526 175.328 -0.116 0.000 1.106 105 H CA 1.476 57.447 56.048 -0.129 0.000 1.297 105 H CB 0.029 29.743 29.762 -0.079 0.000 1.375 105 H HN 0.390 nan 8.280 nan 0.000 0.509 106 A N 0.882 123.727 122.820 0.042 0.000 1.930 106 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 106 A C 2.526 180.094 177.584 -0.026 0.000 1.175 106 A CA 1.195 53.243 52.037 0.018 0.000 0.627 106 A CB -0.869 18.153 19.000 0.037 0.000 0.815 106 A HN 0.469 nan 8.150 nan 0.000 0.443 107 A N -0.164 122.611 122.820 -0.075 0.000 1.883 107 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 107 A C 2.229 179.686 177.584 -0.212 0.000 1.186 107 A CA 1.904 53.870 52.037 -0.117 0.000 0.624 107 A CB -0.562 18.343 19.000 -0.158 0.000 0.822 107 A HN 0.536 nan 8.150 nan 0.000 0.444 108 M N -0.223 119.149 119.600 -0.381 0.000 2.394 108 M HA 0.098 4.578 4.480 -0.000 0.000 0.264 108 M C 1.426 177.601 176.300 -0.208 0.000 1.073 108 M CA 0.397 55.305 55.300 -0.654 0.000 1.111 108 M CB -0.566 31.583 32.600 -0.752 0.000 1.401 108 M HN 0.421 nan 8.290 nan 0.000 0.448 109 A N 0.666 123.438 122.820 -0.079 0.000 2.407 109 A HA -0.084 4.235 4.320 -0.000 0.000 0.257 109 A C 0.999 178.626 177.584 0.071 0.000 1.131 109 A CA 0.384 52.427 52.037 0.011 0.000 0.803 109 A CB 0.077 19.085 19.000 0.015 0.000 1.083 109 A HN 0.350 nan 8.150 nan 0.000 0.512 110 D N -1.210 119.237 120.400 0.079 0.000 2.479 110 D HA 0.093 4.733 4.640 -0.000 0.000 0.216 110 D C -0.219 176.125 176.300 0.074 0.000 1.110 110 D CA 0.229 54.289 54.000 0.100 0.000 0.841 110 D CB 0.169 41.031 40.800 0.103 0.000 1.040 110 D HN 0.520 nan 8.370 nan 0.000 0.505 111 K N 1.645 122.078 120.400 0.055 0.000 2.298 111 K HA 0.115 4.435 4.320 -0.000 0.000 0.280 111 K C -0.470 176.158 176.600 0.046 0.000 1.032 111 K CA -0.214 56.099 56.287 0.045 0.000 0.958 111 K CB 0.994 33.514 32.500 0.033 0.000 0.978 111 K HN -0.061 nan 8.250 nan 0.000 0.472 112 D N 4.121 124.547 120.400 0.044 0.000 2.374 112 D HA 0.032 4.672 4.640 -0.000 0.000 0.240 112 D C 0.797 177.119 176.300 0.037 0.000 1.229 112 D CA 0.086 54.112 54.000 0.044 0.000 0.895 112 D CB 0.718 41.543 40.800 0.042 0.000 1.046 112 D HN 0.355 nan 8.370 nan 0.000 0.498 113 L N 1.562 122.808 121.223 0.039 0.000 2.599 113 L HA 0.162 4.502 4.340 -0.000 0.000 0.230 113 L C 1.507 178.396 176.870 0.031 0.000 1.141 113 L CA 0.017 54.877 54.840 0.033 0.000 0.877 113 L CB -0.452 41.627 42.059 0.034 0.000 1.009 113 L HN 0.578 nan 8.230 nan 0.000 0.447 114 G N 0.109 108.931 108.800 0.036 0.000 2.451 114 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.208 114 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.208 114 G C 0.162 175.088 174.900 0.045 0.000 1.248 114 G CA -0.133 44.988 45.100 0.034 0.000 0.989 114 G HN -0.040 nan 8.290 nan 0.000 0.559 115 L N 0.201 121.447 121.223 0.040 0.000 2.064 115 L HA -0.093 4.247 4.340 -0.000 0.000 0.216 115 L C 2.713 179.632 176.870 0.082 0.000 1.077 115 L CA 3.342 58.214 54.840 0.053 0.000 0.766 115 L CB -0.656 41.422 42.059 0.032 0.000 0.890 115 L HN 0.912 nan 8.230 nan 0.000 0.435 116 I N -0.184 120.426 120.570 0.065 0.000 2.423 116 I HA -0.304 3.866 4.170 -0.000 0.000 0.254 116 I C 2.040 178.253 176.117 0.160 0.000 1.151 116 I CA 1.388 62.748 61.300 0.101 0.000 1.421 116 I CB -0.637 37.395 38.000 0.053 0.000 1.079 116 I HN 0.401 nan 8.210 nan 0.000 0.431 117 N N 1.042 119.808 118.700 0.110 0.000 2.104 117 N HA -0.190 4.550 4.740 -0.000 0.000 0.190 117 N C 1.590 177.162 175.510 0.104 0.000 1.024 117 N CA 1.546 54.654 53.050 0.095 0.000 0.853 117 N CB -0.413 38.114 38.487 0.067 0.000 1.008 117 N HN 0.448 nan 8.380 nan 0.000 0.424 118 N N -0.215 118.556 118.700 0.119 0.000 2.104 118 N HA -0.209 4.531 4.740 -0.000 0.000 0.190 118 N C 1.576 177.181 175.510 0.159 0.000 1.024 118 N CA 0.806 53.919 53.050 0.106 0.000 0.853 118 N CB -0.478 38.083 38.487 0.123 0.000 1.008 118 N HN 0.496 nan 8.380 nan 0.000 0.424 119 W N 1.396 122.733 121.300 0.062 0.000 2.358 119 W HA -0.095 4.565 4.660 -0.000 0.000 0.303 119 W C 1.090 177.687 176.519 0.131 0.000 1.208 119 W CA 0.549 57.970 57.345 0.126 0.000 1.274 119 W CB -0.051 29.456 29.460 0.079 0.000 1.138 119 W HN 0.001 nan 8.180 nan 0.000 0.515 120 L N 0.857 122.208 121.223 0.214 0.000 2.478 120 L HA -0.069 4.270 4.340 -0.000 0.000 0.223 120 L C 2.340 179.191 176.870 -0.032 0.000 1.140 120 L CA 0.999 55.885 54.840 0.077 0.000 0.842 120 L CB -1.392 40.727 42.059 0.101 0.000 0.953 120 L HN -0.010 nan 8.230 nan 0.000 0.452 121 L N -1.359 119.817 121.223 -0.079 0.000 2.187 121 L HA -0.240 4.100 4.340 -0.000 0.000 0.213 121 L C 2.503 179.226 176.870 -0.244 0.000 1.100 121 L CA 0.804 55.545 54.840 -0.164 0.000 0.765 121 L CB -0.561 41.380 42.059 -0.196 0.000 0.904 121 L HN 0.430 nan 8.230 nan 0.000 0.437 122 H N -0.453 118.523 119.070 -0.156 0.000 2.423 122 H HA -0.078 4.478 4.556 -0.000 0.000 0.297 122 H C 2.232 177.471 175.328 -0.149 0.000 1.075 122 H CA 1.152 57.090 56.048 -0.184 0.000 1.342 122 H CB 0.315 29.889 29.762 -0.314 0.000 1.395 122 H HN 0.265 nan 8.280 nan 0.000 0.530 123 I N 0.675 121.220 120.570 -0.042 0.000 2.353 123 I HA -0.148 4.022 4.170 -0.000 0.000 0.248 123 I C 2.364 178.446 176.117 -0.059 0.000 1.119 123 I CA 0.775 62.043 61.300 -0.053 0.000 1.417 123 I CB -0.669 37.285 38.000 -0.078 0.000 1.078 123 I HN 0.133 nan 8.210 nan 0.000 0.421 124 R N 0.717 121.148 120.500 -0.115 0.000 2.115 124 R HA -0.138 4.202 4.340 -0.000 0.000 0.230 124 R C 1.735 177.784 176.300 -0.417 0.000 1.111 124 R CA 1.182 57.145 56.100 -0.229 0.000 0.976 124 R CB -0.139 30.000 30.300 -0.269 0.000 0.870 124 R HN 0.362 nan 8.270 nan 0.000 0.445 125 D N 0.622 120.895 120.400 -0.212 0.000 2.178 125 D HA -0.115 4.525 4.640 -0.000 0.000 0.202 125 D C 1.776 178.090 176.300 0.023 0.000 0.974 125 D CA 1.038 54.989 54.000 -0.081 0.000 0.841 125 D CB 0.000 40.799 40.800 -0.003 0.000 0.953 125 D HN 0.269 nan 8.370 nan 0.000 0.478 126 I N -0.430 120.174 120.570 0.057 0.000 2.617 126 I HA -0.158 4.012 4.170 -0.000 0.000 0.256 126 I C 2.148 178.442 176.117 0.296 0.000 1.167 126 I CA 0.241 61.650 61.300 0.181 0.000 1.469 126 I CB 0.038 38.131 38.000 0.156 0.000 1.098 126 I HN 0.071 nan 8.210 nan 0.000 0.436 127 W N 1.579 122.848 121.300 -0.052 0.000 2.409 127 W HA -0.145 4.515 4.660 -0.000 0.000 0.299 127 W C 2.046 178.649 176.519 0.140 0.000 1.203 127 W CA 1.128 58.464 57.345 -0.014 0.000 1.298 127 W CB -0.497 28.865 29.460 -0.164 0.000 1.127 127 W HN 0.022 nan 8.180 nan 0.000 0.528 128 F N 1.130 121.116 119.950 0.060 0.000 2.128 128 F HA -0.060 4.466 4.527 -0.000 0.000 0.295 128 F C 2.476 178.239 175.800 -0.063 0.000 1.100 128 F CA 1.604 59.532 58.000 -0.120 0.000 1.260 128 F CB -1.637 37.308 39.000 -0.090 0.000 1.009 128 F HN -0.125 nan 8.300 nan 0.000 0.476 129 K N -0.433 120.062 120.400 0.158 0.000 2.089 129 K HA -0.213 4.107 4.320 -0.000 0.000 0.210 129 K C 1.166 177.652 176.600 -0.189 0.000 1.048 129 K CA 1.819 58.075 56.287 -0.051 0.000 0.926 129 K CB -0.249 32.172 32.500 -0.133 0.000 0.714 129 K HN 0.325 nan 8.250 nan 0.000 0.448 130 H N -1.283 117.866 119.070 0.132 0.000 2.487 130 H HA 0.123 4.679 4.556 -0.000 0.000 0.290 130 H C 1.469 176.875 175.328 0.130 0.000 1.081 130 H CA 0.387 56.508 56.048 0.122 0.000 1.116 130 H CB 0.729 30.567 29.762 0.127 0.000 1.560 130 H HN 0.421 nan 8.280 nan 0.000 0.548 131 G N 0.652 109.542 108.800 0.150 0.000 2.469 131 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.219 131 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.219 131 G C 1.577 176.526 174.900 0.082 0.000 1.150 131 G CA 0.774 45.904 45.100 0.050 0.000 0.763 131 G HN 0.447 nan 8.290 nan 0.000 0.561 132 H N 0.560 119.640 119.070 0.017 0.000 2.290 132 H HA -0.030 4.526 4.556 -0.000 0.000 0.298 132 H C 2.524 177.878 175.328 0.043 0.000 1.087 132 H CA 1.672 57.728 56.048 0.015 0.000 1.291 132 H CB -0.417 29.348 29.762 0.005 0.000 1.369 132 H HN 0.315 nan 8.280 nan 0.000 0.492 133 L N 0.275 121.679 121.223 0.301 0.000 1.989 133 L HA -0.192 4.148 4.340 -0.000 0.000 0.211 133 L C 2.688 179.643 176.870 0.142 0.000 1.071 133 L CA 1.267 56.240 54.840 0.221 0.000 0.749 133 L CB -0.367 41.811 42.059 0.199 0.000 0.890 133 L HN 0.229 nan 8.230 nan 0.000 0.431 134 L N -0.402 120.922 121.223 0.168 0.000 2.046 134 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 134 L C 2.652 179.600 176.870 0.130 0.000 1.077 134 L CA 1.347 56.293 54.840 0.178 0.000 0.747 134 L CB -1.204 41.041 42.059 0.310 0.000 0.896 134 L HN 0.401 nan 8.230 nan 0.000 0.432 135 G N -0.397 108.447 108.800 0.073 0.000 2.422 135 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.218 135 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.218 135 G C 1.583 176.477 174.900 -0.009 0.000 1.146 135 G CA 0.429 45.540 45.100 0.018 0.000 0.769 135 G HN 0.267 nan 8.290 nan 0.000 0.547 136 K N -0.654 119.727 120.400 -0.033 0.000 2.589 136 K HA 0.183 4.503 4.320 -0.000 0.000 0.192 136 K C -0.006 176.601 176.600 0.012 0.000 1.029 136 K CA -0.334 55.932 56.287 -0.035 0.000 1.031 136 K CB -0.189 32.285 32.500 -0.044 0.000 0.821 136 K HN 0.232 nan 8.250 nan 0.000 0.502 137 L N -0.453 120.791 121.223 0.035 0.000 2.319 137 L HA 0.292 4.632 4.340 -0.000 0.000 0.267 137 L C -0.576 176.321 176.870 0.044 0.000 1.011 137 L CA -0.396 54.470 54.840 0.043 0.000 0.818 137 L CB 1.834 43.929 42.059 0.059 0.000 1.316 137 L HN -0.172 nan 8.230 nan 0.000 0.432 138 S N 3.074 118.796 115.700 0.037 0.000 2.516 138 S HA 0.214 4.683 4.470 -0.000 0.000 0.282 138 S C -1.723 172.905 174.600 0.047 0.000 1.286 138 S CA -0.738 57.483 58.200 0.035 0.000 1.066 138 S CB 0.604 63.820 63.200 0.026 0.000 0.884 138 S HN 0.578 nan 8.310 nan 0.000 0.491 139 P HA -0.223 nan 4.420 nan 0.000 0.216 139 P C 1.370 178.702 177.300 0.054 0.000 1.167 139 P CA 1.497 64.636 63.100 0.066 0.000 0.914 139 P CB -0.032 31.703 31.700 0.058 0.000 0.793 140 E N -0.537 119.687 120.200 0.039 0.000 2.463 140 E HA -0.176 4.174 4.350 -0.000 0.000 0.201 140 E C 1.139 177.758 176.600 0.032 0.000 1.045 140 E CA 1.148 57.568 56.400 0.033 0.000 0.872 140 E CB -0.587 29.128 29.700 0.024 0.000 0.797 140 E HN 0.288 nan 8.360 nan 0.000 0.538 141 K N 0.564 120.983 120.400 0.032 0.000 2.367 141 K HA 0.211 4.531 4.320 -0.000 0.000 0.195 141 K C 1.991 178.603 176.600 0.020 0.000 1.060 141 K CA -0.088 56.213 56.287 0.023 0.000 1.022 141 K CB 0.328 32.841 32.500 0.022 0.000 0.894 141 K HN 0.068 nan 8.250 nan 0.000 0.540 142 R N 0.987 121.509 120.500 0.037 0.000 2.091 142 R HA -0.066 4.274 4.340 -0.000 0.000 0.238 142 R C 2.282 178.566 176.300 -0.026 0.000 1.136 142 R CA 1.512 57.637 56.100 0.042 0.000 0.959 142 R CB -0.383 29.979 30.300 0.104 0.000 0.856 142 R HN 0.111 nan 8.270 nan 0.000 0.437 143 A N 1.398 124.190 122.820 -0.047 0.000 1.883 143 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 143 A C 1.589 179.085 177.584 -0.146 0.000 1.186 143 A CA 1.936 53.896 52.037 -0.129 0.000 0.624 143 A CB -0.478 18.479 19.000 -0.072 0.000 0.822 143 A HN 0.161 nan 8.150 nan 0.000 0.444 144 D N -1.257 119.091 120.400 -0.086 0.000 2.144 144 D HA -0.136 4.504 4.640 -0.000 0.000 0.199 144 D C 1.816 178.068 176.300 -0.080 0.000 0.984 144 D CA 1.599 55.548 54.000 -0.086 0.000 0.834 144 D CB -0.267 40.508 40.800 -0.042 0.000 0.955 144 D HN 0.377 nan 8.370 nan 0.000 0.465 145 M N 0.009 119.577 119.600 -0.054 0.000 2.132 145 M HA -0.027 4.453 4.480 -0.000 0.000 0.263 145 M C 1.716 177.976 176.300 -0.067 0.000 1.065 145 M CA 0.947 56.221 55.300 -0.044 0.000 1.122 145 M CB -0.413 32.183 32.600 -0.007 0.000 1.365 145 M HN 0.054 nan 8.290 nan 0.000 0.411 146 L N -0.432 120.742 121.223 -0.081 0.000 2.093 146 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 146 L C 1.951 178.743 176.870 -0.128 0.000 1.085 146 L CA 2.027 56.806 54.840 -0.101 0.000 0.755 146 L CB -1.212 40.740 42.059 -0.178 0.000 0.904 146 L HN 0.366 nan 8.230 nan 0.000 0.435 147 T N -0.442 114.017 114.554 -0.159 0.000 2.746 147 T HA -0.191 4.159 4.350 -0.000 0.000 0.267 147 T C 1.857 176.486 174.700 -0.118 0.000 1.039 147 T CA 1.779 63.773 62.100 -0.176 0.000 1.142 147 T CB -0.122 68.609 68.868 -0.228 0.000 0.866 147 T HN 0.386 nan 8.240 nan 0.000 0.444 148 K N 0.473 120.819 120.400 -0.091 0.000 2.062 148 K HA 0.145 4.464 4.320 -0.000 0.000 0.205 148 K C 2.231 178.797 176.600 -0.056 0.000 1.051 148 K CA 0.889 57.143 56.287 -0.055 0.000 0.941 148 K CB -0.202 32.273 32.500 -0.042 0.000 0.719 148 K HN 0.304 nan 8.250 nan 0.000 0.440 149 I N 1.619 122.133 120.570 -0.093 0.000 2.252 149 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 149 I C 2.263 178.348 176.117 -0.054 0.000 1.102 149 I CA 0.964 62.184 61.300 -0.133 0.000 1.385 149 I CB -0.349 37.490 38.000 -0.268 0.000 1.064 149 I HN 0.208 nan 8.210 nan 0.000 0.414 150 N N 1.041 119.711 118.700 -0.050 0.000 2.061 150 N HA -0.184 4.556 4.740 -0.000 0.000 0.193 150 N C 1.763 177.267 175.510 -0.010 0.000 1.030 150 N CA 1.704 54.737 53.050 -0.028 0.000 0.856 150 N CB -0.273 38.174 38.487 -0.066 0.000 1.023 150 N HN 0.077 nan 8.380 nan 0.000 0.424 151 V N 0.612 120.514 119.914 -0.020 0.000 2.287 151 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 151 V C 2.408 178.525 176.094 0.038 0.000 1.053 151 V CA 1.980 64.277 62.300 -0.005 0.000 1.027 151 V CB -1.241 30.579 31.823 -0.004 0.000 0.646 151 V HN 0.539 nan 8.190 nan 0.000 0.447 152 A N -0.673 122.187 122.820 0.067 0.000 1.933 152 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 152 A C 2.177 179.892 177.584 0.218 0.000 1.175 152 A CA 1.673 53.799 52.037 0.148 0.000 0.628 152 A CB -0.379 18.701 19.000 0.133 0.000 0.814 152 A HN 0.561 nan 8.150 nan 0.000 0.444 153 E N -0.341 119.968 120.200 0.182 0.000 2.152 153 E HA -0.138 4.211 4.350 -0.000 0.000 0.192 153 E C 2.091 178.750 176.600 0.098 0.000 0.983 153 E CA 0.830 57.345 56.400 0.191 0.000 0.818 153 E CB -0.222 29.587 29.700 0.181 0.000 0.758 153 E HN 0.595 nan 8.360 nan 0.000 0.467 154 Q N 0.308 120.132 119.800 0.040 0.000 2.123 154 Q HA -0.037 4.302 4.340 -0.000 0.000 0.199 154 Q C 2.464 178.460 176.000 -0.007 0.000 0.966 154 Q CA 0.585 56.378 55.803 -0.018 0.000 0.845 154 Q CB -0.498 28.215 28.738 -0.041 0.000 0.907 154 Q HN 0.158 nan 8.270 nan 0.000 0.439 155 V N 0.449 120.380 119.914 0.029 0.000 2.407 155 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 155 V C 2.055 178.185 176.094 0.060 0.000 1.055 155 V CA 1.607 63.928 62.300 0.034 0.000 1.049 155 V CB -0.735 31.128 31.823 0.067 0.000 0.662 155 V HN 0.250 nan 8.190 nan 0.000 0.455 156 Y N 1.786 122.026 120.300 -0.100 0.000 2.242 156 Y HA -0.161 4.388 4.550 -0.000 0.000 0.291 156 Y C 2.442 178.265 175.900 -0.128 0.000 1.137 156 Y CA 1.496 59.461 58.100 -0.225 0.000 1.181 156 Y CB -0.300 37.781 38.460 -0.631 0.000 0.989 156 Y HN 0.315 nan 8.280 nan 0.000 0.527 157 N N 0.063 118.716 118.700 -0.079 0.000 2.135 157 N HA -0.153 4.587 4.740 -0.000 0.000 0.186 157 N C 1.906 177.359 175.510 -0.096 0.000 1.027 157 N CA 1.276 54.288 53.050 -0.063 0.000 0.849 157 N CB -0.831 37.607 38.487 -0.082 0.000 1.002 157 N HN 0.379 nan 8.380 nan 0.000 0.425 158 L N 1.215 122.383 121.223 -0.092 0.000 1.989 158 L HA -0.025 4.315 4.340 -0.000 0.000 0.211 158 L C 1.985 178.767 176.870 -0.147 0.000 1.071 158 L CA 1.936 56.711 54.840 -0.108 0.000 0.749 158 L CB -1.225 40.784 42.059 -0.084 0.000 0.890 158 L HN 0.186 nan 8.230 nan 0.000 0.431 159 G N -1.318 107.420 108.800 -0.104 0.000 2.535 159 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.218 159 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.218 159 G C 1.612 176.451 174.900 -0.101 0.000 1.122 159 G CA 0.588 45.662 45.100 -0.044 0.000 0.769 159 G HN 0.445 nan 8.290 nan 0.000 0.549 160 R N 0.140 120.514 120.500 -0.210 0.000 2.362 160 R HA 0.129 4.469 4.340 -0.000 0.000 0.227 160 R C 0.968 177.157 176.300 -0.185 0.000 0.905 160 R CA 0.354 56.317 56.100 -0.229 0.000 1.067 160 R CB 0.238 30.317 30.300 -0.369 0.000 1.078 160 R HN 0.338 nan 8.270 nan 0.000 0.516 161 T N -1.196 113.253 114.554 -0.176 0.000 2.926 161 T HA -0.018 4.332 4.350 -0.000 0.000 0.307 161 T C 1.510 176.109 174.700 -0.168 0.000 1.059 161 T CA -0.059 61.944 62.100 -0.162 0.000 1.122 161 T CB 1.609 70.379 68.868 -0.163 0.000 0.972 161 T HN 0.155 nan 8.240 nan 0.000 0.545 162 S N 2.600 118.214 115.700 -0.144 0.000 2.419 162 S HA -0.130 4.339 4.470 -0.000 0.000 0.235 162 S C 1.858 176.371 174.600 -0.145 0.000 1.019 162 S CA 0.859 58.984 58.200 -0.125 0.000 0.982 162 S CB -0.901 62.236 63.200 -0.105 0.000 0.789 162 S HN 0.737 nan 8.310 nan 0.000 0.490 163 I N 1.243 121.711 120.570 -0.170 0.000 2.113 163 I HA -0.125 4.045 4.170 -0.000 0.000 0.238 163 I C 2.492 178.452 176.117 -0.263 0.000 1.070 163 I CA 1.155 62.343 61.300 -0.187 0.000 1.332 163 I CB -0.573 37.320 38.000 -0.178 0.000 1.044 163 I HN 0.198 nan 8.210 nan 0.000 0.402 164 V N 0.965 120.666 119.914 -0.355 0.000 2.358 164 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 164 V C 2.424 178.083 176.094 -0.726 0.000 1.047 164 V CA 1.742 63.664 62.300 -0.629 0.000 1.035 164 V CB -0.732 30.646 31.823 -0.741 0.000 0.658 164 V HN 0.378 nan 8.190 nan 0.000 0.452 165 K N 0.021 120.192 120.400 -0.382 0.000 2.057 165 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 165 K C 2.432 179.009 176.600 -0.038 0.000 1.049 165 K CA 1.683 57.915 56.287 -0.092 0.000 0.931 165 K CB -0.373 32.124 32.500 -0.005 0.000 0.714 165 K HN 0.354 nan 8.250 nan 0.000 0.440 166 S N 1.031 116.674 115.700 -0.096 0.000 2.383 166 S HA -0.157 4.313 4.470 -0.000 0.000 0.229 166 S C 2.119 176.686 174.600 -0.054 0.000 1.030 166 S CA 1.261 59.427 58.200 -0.057 0.000 1.002 166 S CB -0.219 62.937 63.200 -0.074 0.000 0.829 166 S HN 0.440 nan 8.310 nan 0.000 0.467 167 A N 0.956 123.692 122.820 -0.140 0.000 1.902 167 A HA -0.109 4.210 4.320 -0.000 0.000 0.217 167 A C 1.866 179.457 177.584 0.011 0.000 1.181 167 A CA 1.193 53.154 52.037 -0.127 0.000 0.623 167 A CB -0.758 18.089 19.000 -0.255 0.000 0.818 167 A HN 0.627 nan 8.150 nan 0.000 0.443 168 W N 0.415 121.694 121.300 -0.035 0.000 2.381 168 W HA -0.042 4.618 4.660 -0.000 0.000 0.301 168 W C 2.222 178.726 176.519 -0.025 0.000 1.205 168 W CA 1.016 58.344 57.345 -0.028 0.000 1.285 168 W CB -0.954 28.490 29.460 -0.028 0.000 1.133 168 W HN 0.407 nan 8.180 nan 0.000 0.521 169 E N 0.418 120.742 120.200 0.207 0.000 2.070 169 E HA -0.214 4.136 4.350 -0.000 0.000 0.197 169 E C 1.832 178.474 176.600 0.070 0.000 1.004 169 E CA 1.648 58.113 56.400 0.108 0.000 0.805 169 E CB -0.508 29.231 29.700 0.066 0.000 0.744 169 E HN 0.468 nan 8.360 nan 0.000 0.451 170 R N -0.140 120.392 120.500 0.054 0.000 2.346 170 R HA 0.195 4.535 4.340 -0.000 0.000 0.225 170 R C 1.060 177.383 176.300 0.040 0.000 0.987 170 R CA 0.693 56.812 56.100 0.031 0.000 1.106 170 R CB -0.331 29.974 30.300 0.008 0.000 1.090 170 R HN 0.087 nan 8.270 nan 0.000 0.502 171 G N 0.818 109.660 108.800 0.069 0.000 2.160 171 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.251 171 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.251 171 G C -0.206 174.737 174.900 0.071 0.000 1.008 171 G CA 0.471 45.611 45.100 0.068 0.000 0.724 171 G HN 0.598 nan 8.290 nan 0.000 0.514 172 Q N -0.055 119.794 119.800 0.082 0.000 2.288 172 Q HA 0.417 4.757 4.340 -0.000 0.000 0.254 172 Q C 0.615 176.684 176.000 0.115 0.000 0.932 172 Q CA -0.525 55.312 55.803 0.057 0.000 0.902 172 Q CB 0.460 29.200 28.738 0.004 0.000 1.203 172 Q HN 0.355 nan 8.270 nan 0.000 0.415 173 K N 3.988 124.431 120.400 0.072 0.000 2.349 173 K HA 0.260 4.580 4.320 -0.000 0.000 0.288 173 K C -1.520 175.136 176.600 0.094 0.000 1.058 173 K CA -0.230 56.113 56.287 0.094 0.000 0.953 173 K CB 0.261 32.786 32.500 0.041 0.000 0.997 173 K HN 0.453 nan 8.250 nan 0.000 0.477 174 L N 3.482 124.840 121.223 0.225 0.000 2.676 174 L HA 0.284 4.624 4.340 -0.000 0.000 0.262 174 L C -1.542 175.573 176.870 0.408 0.000 0.932 174 L CA -0.015 54.954 54.840 0.215 0.000 0.932 174 L CB 1.909 43.999 42.059 0.052 0.000 1.355 174 L HN 0.688 nan 8.230 nan 0.000 0.421 175 S N 4.880 120.758 115.700 0.297 0.000 2.503 175 S HA 0.896 5.366 4.470 -0.000 0.000 0.301 175 S C -0.679 173.962 174.600 0.067 0.000 1.087 175 S CA -0.856 57.485 58.200 0.236 0.000 1.042 175 S CB 1.622 64.982 63.200 0.266 0.000 1.043 175 S HN 0.631 nan 8.310 nan 0.000 0.489 176 L N 3.137 124.305 121.223 -0.093 0.000 2.331 176 L HA 0.658 4.998 4.340 -0.000 0.000 0.275 176 L C -0.114 176.455 176.870 -0.503 0.000 1.022 176 L CA -0.851 53.897 54.840 -0.153 0.000 0.812 176 L CB 1.257 43.329 42.059 0.022 0.000 1.257 176 L HN 0.713 nan 8.230 nan 0.000 0.435 177 H N 0.703 119.733 119.070 -0.067 0.000 2.961 177 H HA 0.533 5.089 4.556 -0.000 0.000 0.371 177 H C -0.686 174.412 175.328 -0.383 0.000 1.190 177 H CA -0.799 55.137 56.048 -0.188 0.000 1.138 177 H CB 2.566 32.105 29.762 -0.370 0.000 1.816 177 H HN 0.741 nan 8.280 nan 0.000 0.551 178 G N 1.755 110.463 108.800 -0.154 0.000 2.760 178 G HA2 0.408 4.368 3.960 -0.000 0.000 0.285 178 G HA3 0.408 4.368 3.960 -0.000 0.000 0.285 178 G C -1.522 173.443 174.900 0.108 0.000 1.496 178 G CA -0.458 44.563 45.100 -0.131 0.000 1.026 178 G HN 0.273 nan 8.290 nan 0.000 0.536 179 W N 1.294 122.588 121.300 -0.011 0.000 2.929 179 W HA 0.800 5.460 4.660 -0.000 0.000 0.345 179 W C -0.642 175.893 176.519 0.027 0.000 1.151 179 W CA -1.340 56.017 57.345 0.021 0.000 1.111 179 W CB 1.820 31.300 29.460 0.034 0.000 1.449 179 W HN 0.347 nan 8.180 nan 0.000 0.572 180 V N 1.120 121.228 119.914 0.325 0.000 3.012 180 V HA 0.470 4.590 4.120 -0.000 0.000 0.307 180 V C -1.418 174.828 176.094 0.254 0.000 1.166 180 V CA -1.085 61.325 62.300 0.183 0.000 0.974 180 V CB 2.173 34.032 31.823 0.060 0.000 1.040 180 V HN 0.414 nan 8.190 nan 0.000 0.428 181 Y N -0.076 120.336 120.300 0.186 0.000 2.512 181 Y HA 0.746 5.296 4.550 -0.000 0.000 0.348 181 Y C -0.766 175.230 175.900 0.159 0.000 0.990 181 Y CA -1.320 56.886 58.100 0.177 0.000 1.033 181 Y CB 1.494 40.070 38.460 0.192 0.000 1.259 181 Y HN 0.627 nan 8.280 nan 0.000 0.461 182 D N 2.529 123.091 120.400 0.271 0.000 2.308 182 D HA 0.104 4.744 4.640 -0.000 0.000 0.251 182 D C 1.241 177.721 176.300 0.301 0.000 1.127 182 D CA -0.047 54.055 54.000 0.171 0.000 0.876 182 D CB 2.144 43.037 40.800 0.154 0.000 1.176 182 D HN 0.744 nan 8.370 nan 0.000 0.446 183 V N 2.131 122.169 119.914 0.207 0.000 3.186 183 V HA -0.121 3.999 4.120 -0.000 0.000 0.270 183 V C 1.178 177.393 176.094 0.202 0.000 1.149 183 V CA 1.001 63.466 62.300 0.275 0.000 1.160 183 V CB -0.534 31.405 31.823 0.194 0.000 0.758 183 V HN 0.428 nan 8.190 nan 0.000 0.516 184 N N 1.529 120.331 118.700 0.171 0.000 2.373 184 N HA 0.036 4.776 4.740 -0.000 0.000 0.181 184 N C 0.925 176.525 175.510 0.149 0.000 1.082 184 N CA 1.315 54.444 53.050 0.132 0.000 0.885 184 N CB 0.451 38.998 38.487 0.101 0.000 0.977 184 N HN 0.955 nan 8.380 nan 0.000 0.462 185 D N -2.810 117.716 120.400 0.209 0.000 2.401 185 D HA 0.178 4.818 4.640 -0.000 0.000 0.269 185 D C 1.103 177.515 176.300 0.185 0.000 1.117 185 D CA 0.452 54.610 54.000 0.264 0.000 0.829 185 D CB -0.123 40.927 40.800 0.416 0.000 1.350 185 D HN -0.015 nan 8.370 nan 0.000 0.529 186 G N -0.073 108.836 108.800 0.182 0.000 2.155 186 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.257 186 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.257 186 G C -0.252 174.599 174.900 -0.081 0.000 0.983 186 G CA 0.090 45.179 45.100 -0.018 0.000 0.676 186 G HN 0.298 nan 8.290 nan 0.000 0.528 187 F N 0.576 120.574 119.950 0.080 0.000 2.438 187 F HA 0.533 5.060 4.527 -0.000 0.000 0.356 187 F C 1.238 177.096 175.800 0.097 0.000 1.099 187 F CA -0.621 57.406 58.000 0.046 0.000 1.185 187 F CB 0.869 39.884 39.000 0.025 0.000 1.115 187 F HN -0.048 nan 8.300 nan 0.000 0.526 188 L N 4.772 126.097 121.223 0.170 0.000 2.360 188 L HA 0.360 4.700 4.340 -0.000 0.000 0.276 188 L C -0.527 176.360 176.870 0.028 0.000 1.121 188 L CA -0.526 54.392 54.840 0.130 0.000 0.845 188 L CB 0.607 42.642 42.059 -0.040 0.000 1.143 188 L HN 0.279 nan 8.230 nan 0.000 0.452 189 V N 2.506 122.469 119.914 0.082 0.000 2.407 189 V HA 0.168 4.288 4.120 -0.000 0.000 0.291 189 V C -0.068 176.055 176.094 0.049 0.000 1.018 189 V CA -0.826 61.491 62.300 0.028 0.000 0.842 189 V CB 1.740 33.603 31.823 0.068 0.000 0.996 189 V HN 0.627 nan 8.190 nan 0.000 0.426 190 D N 3.855 124.235 120.400 -0.033 0.000 2.458 190 D HA 0.037 4.677 4.640 -0.000 0.000 0.243 190 D C 0.765 177.163 176.300 0.165 0.000 1.146 190 D CA 0.174 54.252 54.000 0.131 0.000 0.877 190 D CB 1.417 42.261 40.800 0.074 0.000 1.176 190 D HN 0.457 nan 8.370 nan 0.000 0.461 191 Q N 2.477 122.414 119.800 0.228 0.000 2.403 191 Q HA 0.159 4.499 4.340 -0.000 0.000 0.203 191 Q C 1.366 177.433 176.000 0.111 0.000 0.932 191 Q CA 0.614 56.499 55.803 0.137 0.000 0.945 191 Q CB 0.847 29.658 28.738 0.121 0.000 1.045 191 Q HN 0.847 nan 8.270 nan 0.000 0.511 192 G N -0.167 108.716 108.800 0.138 0.000 2.349 192 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.213 192 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.213 192 G C 0.204 175.178 174.900 0.122 0.000 1.044 192 G CA 0.024 45.187 45.100 0.106 0.000 0.633 192 G HN 0.211 nan 8.290 nan 0.000 0.506 193 V N 2.907 122.907 119.914 0.143 0.000 2.470 193 V HA 0.687 4.807 4.120 -0.000 0.000 0.276 193 V C 0.420 176.599 176.094 0.141 0.000 1.040 193 V CA 0.553 62.949 62.300 0.161 0.000 1.008 193 V CB 1.370 33.316 31.823 0.206 0.000 0.990 193 V HN 0.521 nan 8.190 nan 0.000 0.477 194 M N 5.246 124.914 119.600 0.112 0.000 2.234 194 M HA 0.677 5.157 4.480 -0.000 0.000 0.267 194 M C -1.031 175.284 176.300 0.026 0.000 1.022 194 M CA -0.285 55.049 55.300 0.056 0.000 0.993 194 M CB 1.738 34.412 32.600 0.124 0.000 1.836 194 M HN 0.726 nan 8.290 nan 0.000 0.479 195 A N 2.926 125.748 122.820 0.004 0.000 2.423 195 A HA 0.916 5.236 4.320 -0.000 0.000 0.304 195 A C 0.299 177.879 177.584 -0.006 0.000 1.104 195 A CA -0.041 51.989 52.037 -0.011 0.000 0.757 195 A CB 1.279 20.310 19.000 0.052 0.000 1.313 195 A HN 0.902 nan 8.150 nan 0.000 0.423 196 T N -2.682 111.733 114.554 -0.231 0.000 3.192 196 T HA 0.484 4.834 4.350 -0.000 0.000 0.295 196 T C 0.127 174.245 174.700 -0.971 0.000 0.947 196 T CA 0.614 62.578 62.100 -0.228 0.000 0.916 196 T CB -0.939 67.874 68.868 -0.092 0.000 1.169 196 T HN 1.954 nan 8.240 nan 0.000 0.540 197 S N -0.388 114.389 115.700 -1.538 0.000 2.615 197 S HA 0.511 4.981 4.470 -0.000 0.000 0.268 197 S C 0.145 173.925 174.600 -1.367 0.000 1.146 197 S CA -1.068 56.088 58.200 -1.740 0.000 0.818 197 S CB 1.776 64.546 63.200 -0.717 0.000 1.111 197 S HN 0.044 nan 8.310 nan 0.000 0.465 198 R N 0.097 120.169 120.500 -0.713 0.000 2.189 198 R HA -0.013 4.327 4.340 -0.000 0.000 0.218 198 R C 1.054 177.275 176.300 -0.131 0.000 1.074 198 R CA 1.453 57.441 56.100 -0.188 0.000 0.991 198 R CB -0.318 30.026 30.300 0.074 0.000 0.883 198 R HN 0.737 nan 8.270 nan 0.000 0.457 199 E N -0.616 119.475 120.200 -0.181 0.000 2.031 199 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 199 E C 1.917 178.468 176.600 -0.081 0.000 0.994 199 E CA 2.195 58.536 56.400 -0.098 0.000 0.800 199 E CB -0.464 29.172 29.700 -0.107 0.000 0.752 199 E HN 0.409 nan 8.360 nan 0.000 0.447 200 T N -0.431 114.032 114.554 -0.150 0.000 2.962 200 T HA -0.078 4.272 4.350 -0.000 0.000 0.270 200 T C 1.814 176.498 174.700 -0.025 0.000 1.088 200 T CA 0.713 62.757 62.100 -0.093 0.000 1.127 200 T CB -0.212 68.576 68.868 -0.134 0.000 0.883 200 T HN 0.026 nan 8.240 nan 0.000 0.493 201 L N 1.164 122.367 121.223 -0.032 0.000 2.005 201 L HA 0.034 4.374 4.340 -0.000 0.000 0.207 201 L C 2.602 179.608 176.870 0.226 0.000 1.072 201 L CA 1.796 56.706 54.840 0.116 0.000 0.744 201 L CB -0.665 41.484 42.059 0.150 0.000 0.895 201 L HN 0.020 nan 8.230 nan 0.000 0.433 202 E N 0.028 120.348 120.200 0.200 0.000 2.038 202 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 202 E C 2.314 179.019 176.600 0.174 0.000 1.000 202 E CA 1.970 58.518 56.400 0.247 0.000 0.803 202 E CB -0.389 29.413 29.700 0.170 0.000 0.750 202 E HN 0.585 nan 8.360 nan 0.000 0.448 203 I N 1.328 121.956 120.570 0.097 0.000 2.127 203 I HA -0.320 3.850 4.170 -0.000 0.000 0.241 203 I C 2.634 178.786 176.117 0.059 0.000 1.075 203 I CA 1.669 63.002 61.300 0.056 0.000 1.334 203 I CB -0.510 37.506 38.000 0.026 0.000 1.040 203 I HN 0.092 nan 8.210 nan 0.000 0.405 204 S N 0.253 116.002 115.700 0.081 0.000 2.382 204 S HA -0.277 4.193 4.470 -0.000 0.000 0.228 204 S C 2.107 176.772 174.600 0.109 0.000 1.027 204 S CA 1.110 59.361 58.200 0.085 0.000 0.991 204 S CB -0.974 62.285 63.200 0.098 0.000 0.823 204 S HN 0.521 nan 8.310 nan 0.000 0.469 205 Y N 3.012 123.320 120.300 0.014 0.000 2.145 205 Y HA -0.010 4.540 4.550 -0.000 0.000 0.286 205 Y C 2.458 178.306 175.900 -0.086 0.000 1.145 205 Y CA 1.486 59.555 58.100 -0.052 0.000 1.148 205 Y CB -0.513 37.855 38.460 -0.154 0.000 0.981 205 Y HN 0.142 nan 8.280 nan 0.000 0.507 206 R N 0.084 120.476 120.500 -0.179 0.000 2.082 206 R HA -0.202 4.138 4.340 -0.000 0.000 0.234 206 R C 1.966 178.150 176.300 -0.193 0.000 1.136 206 R CA 1.667 57.620 56.100 -0.246 0.000 0.935 206 R CB -0.582 29.667 30.300 -0.086 0.000 0.842 206 R HN 0.383 nan 8.270 nan 0.000 0.430 207 N N 0.752 119.395 118.700 -0.094 0.000 2.104 207 N HA -0.174 4.566 4.740 -0.000 0.000 0.190 207 N C 1.698 177.163 175.510 -0.075 0.000 1.024 207 N CA 1.617 54.629 53.050 -0.063 0.000 0.853 207 N CB -0.467 38.007 38.487 -0.021 0.000 1.008 207 N HN 0.270 nan 8.380 nan 0.000 0.424 208 A N 1.676 124.446 122.820 -0.082 0.000 1.858 208 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 208 A C 2.136 179.646 177.584 -0.124 0.000 1.190 208 A CA 1.038 53.034 52.037 -0.068 0.000 0.617 208 A CB -0.493 18.497 19.000 -0.018 0.000 0.827 208 A HN 0.115 nan 8.150 nan 0.000 0.443 209 I N 0.058 120.483 120.570 -0.242 0.000 2.286 209 I HA -0.227 3.943 4.170 -0.000 0.000 0.248 209 I C 2.889 178.926 176.117 -0.133 0.000 1.115 209 I CA 1.366 62.530 61.300 -0.228 0.000 1.392 209 I CB -1.690 36.093 38.000 -0.361 0.000 1.065 209 I HN 0.373 nan 8.210 nan 0.000 0.418 210 A N 1.223 123.965 122.820 -0.129 0.000 1.858 210 A HA -0.253 4.067 4.320 -0.000 0.000 0.216 210 A C 2.462 180.014 177.584 -0.053 0.000 1.190 210 A CA 2.040 54.030 52.037 -0.079 0.000 0.617 210 A CB -0.629 18.326 19.000 -0.074 0.000 0.827 210 A HN 0.346 nan 8.150 nan 0.000 0.443 211 R N -0.133 120.337 120.500 -0.050 0.000 2.096 211 R HA -0.104 4.236 4.340 -0.000 0.000 0.240 211 R C 1.745 178.029 176.300 -0.028 0.000 1.139 211 R CA 1.807 57.888 56.100 -0.031 0.000 0.952 211 R CB -0.806 29.480 30.300 -0.024 0.000 0.854 211 R HN 0.360 nan 8.270 nan 0.000 0.436 212 L N 0.705 121.904 121.223 -0.040 0.000 2.265 212 L HA -0.042 4.298 4.340 -0.000 0.000 0.215 212 L C 1.793 178.650 176.870 -0.022 0.000 1.117 212 L CA 1.689 56.507 54.840 -0.038 0.000 0.782 212 L CB -0.980 41.038 42.059 -0.068 0.000 0.914 212 L HN 0.287 nan 8.230 nan 0.000 0.441 213 S N -0.780 114.909 115.700 -0.017 0.000 2.562 213 S HA 0.161 4.631 4.470 -0.000 0.000 0.221 213 S C 1.055 175.662 174.600 0.012 0.000 0.975 213 S CA -0.044 58.161 58.200 0.008 0.000 0.918 213 S CB 0.091 63.294 63.200 0.006 0.000 0.772 213 S HN 0.236 nan 8.310 nan 0.000 0.531 214 I N 3.192 123.763 120.570 0.001 0.000 2.269 214 I HA 0.187 4.357 4.170 -0.000 0.000 0.293 214 I C -0.569 175.552 176.117 0.007 0.000 1.106 214 I CA -0.132 61.170 61.300 0.003 0.000 1.248 214 I CB 0.245 38.243 38.000 -0.004 0.000 1.444 214 I HN 0.019 nan 8.210 nan 0.000 0.497 215 L N 5.348 126.580 121.223 0.015 0.000 2.350 215 L HA 0.383 4.723 4.340 -0.000 0.000 0.275 215 L C 0.110 176.986 176.870 0.010 0.000 1.099 215 L CA -0.648 54.201 54.840 0.014 0.000 0.808 215 L CB 0.715 42.787 42.059 0.023 0.000 1.149 215 L HN 0.441 nan 8.230 nan 0.000 0.442 216 D N 1.455 121.859 120.400 0.007 0.000 2.253 216 D HA 0.095 4.735 4.640 -0.000 0.000 0.249 216 D C -0.128 176.176 176.300 0.006 0.000 1.049 216 D CA -0.496 53.507 54.000 0.005 0.000 0.929 216 D CB 1.323 42.124 40.800 0.001 0.000 1.176 216 D HN 0.378 nan 8.370 nan 0.000 0.437 217 E N 1.496 121.699 120.200 0.005 0.000 1.954 217 E HA -0.055 4.295 4.350 -0.000 0.000 0.272 217 E C 0.722 177.325 176.600 0.005 0.000 1.170 217 E CA 0.384 56.788 56.400 0.006 0.000 1.101 217 E CB -0.576 29.126 29.700 0.004 0.000 1.076 217 E HN 0.606 nan 8.360 nan 0.000 0.449 218 E N 0.724 120.928 120.200 0.007 0.000 2.436 218 E HA 0.005 4.354 4.350 -0.000 0.000 0.167 218 E C -0.105 176.501 176.600 0.010 0.000 0.898 218 E CA -0.508 55.896 56.400 0.007 0.000 1.354 218 E CB -0.554 29.149 29.700 0.004 0.000 1.442 218 E HN 0.247 nan 8.360 nan 0.000 0.671 219 N N 0.000 118.707 118.700 0.012 0.000 1.763 219 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 219 N CA 0.000 53.060 53.050 0.016 0.000 0.885 219 N CB 0.000 38.497 38.487 0.017 0.000 1.341 219 N HN 0.000 nan 8.380 nan 0.000 0.667