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 1w47_1_C DATA FIRST_RESID 1 DATA SEQUENCE MIHLYDAKSF AKLRAAQYAA FHTDAPGSWF DHTSGVLESV EDGTPVLAIG DATA SEQUENCE VESGDAIVFD KNAQRIVAYK EKSVKAEDGS VSVVQVENGF MKQGHRGWLV DATA SEQUENCE DLTGELVGCS PVVAEFGGHR YASGMVIVTG KGNSGKTPLV HALGEALGGK DATA SEQUENCE DKYATVRFGE PLSGYNTDFN VFVDDIARAM LQHRVIVIDS LKNVIXXXXX DATA SEQUENCE XXXXXXISRG AFDLLSDIGA MAASRGCVVI ASLNPTSNDD KIVELVKEAS DATA SEQUENCE RSNSTSLVIS TDVDGEWQVL TRTGEGLQRL THTLQTSYGE HSVLTIHTS 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 0.000 176.183 176.300 -0.195 0.000 1.140 1 M CA 0.000 55.224 55.300 -0.127 0.000 0.988 1 M CB 0.000 32.492 32.600 -0.180 0.000 1.302 2 I N -0.763 119.659 120.570 -0.247 0.000 2.566 2 I HA 0.677 4.846 4.170 -0.002 0.000 0.303 2 I C -1.135 174.711 176.117 -0.451 0.000 0.983 2 I CA -0.467 60.706 61.300 -0.210 0.000 1.235 2 I CB 1.487 39.429 38.000 -0.098 0.000 1.386 2 I HN 0.586 nan 8.210 nan 0.000 0.494 3 H N 5.108 124.131 119.070 -0.078 0.000 2.690 3 H HA 0.594 5.149 4.556 -0.002 0.000 0.368 3 H C -0.987 174.083 175.328 -0.431 0.000 1.150 3 H CA -0.607 55.291 56.048 -0.250 0.000 1.174 3 H CB 2.472 32.079 29.762 -0.259 0.000 1.684 3 H HN 0.511 nan 8.280 nan 0.000 0.538 4 L N 2.249 123.227 121.223 -0.407 0.000 2.331 4 L HA 0.482 4.821 4.340 -0.002 0.000 0.275 4 L C -1.062 175.477 176.870 -0.552 0.000 1.022 4 L CA -0.800 53.835 54.840 -0.342 0.000 0.812 4 L CB 1.016 42.990 42.059 -0.141 0.000 1.257 4 L HN 0.462 nan 8.230 nan 0.000 0.435 5 Y N -0.596 119.765 120.300 0.100 0.000 2.597 5 Y HA 0.483 5.032 4.550 -0.002 0.000 0.340 5 Y C -0.833 175.112 175.900 0.075 0.000 1.097 5 Y CA -1.407 56.763 58.100 0.117 0.000 1.037 5 Y CB 1.816 40.389 38.460 0.188 0.000 1.305 5 Y HN 0.649 nan 8.280 nan 0.000 0.463 6 D N -0.666 119.901 120.400 0.278 0.000 2.592 6 D HA 0.596 5.235 4.640 -0.002 0.000 0.263 6 D C 0.623 177.031 176.300 0.180 0.000 1.132 6 D CA -0.465 53.630 54.000 0.159 0.000 0.996 6 D CB 1.039 41.904 40.800 0.108 0.000 1.442 6 D HN 0.624 nan 8.370 nan 0.000 0.486 7 A N 0.420 123.310 122.820 0.117 0.000 1.903 7 A HA -0.305 4.014 4.320 -0.002 0.000 0.219 7 A C 1.791 179.475 177.584 0.166 0.000 1.191 7 A CA 2.131 54.247 52.037 0.132 0.000 0.638 7 A CB -0.862 18.185 19.000 0.078 0.000 0.823 7 A HN 0.602 nan 8.150 nan 0.000 0.451 8 K N -0.099 120.376 120.400 0.125 0.000 2.002 8 K HA -0.125 4.193 4.320 -0.002 0.000 0.209 8 K C 2.470 179.141 176.600 0.118 0.000 1.048 8 K CA 1.744 58.092 56.287 0.102 0.000 0.930 8 K CB -0.304 32.241 32.500 0.075 0.000 0.714 8 K HN 0.675 nan 8.250 nan 0.000 0.438 9 S N 0.683 116.485 115.700 0.169 0.000 2.423 9 S HA -0.146 4.323 4.470 -0.002 0.000 0.231 9 S C 1.900 176.622 174.600 0.203 0.000 1.014 9 S CA 0.665 58.986 58.200 0.202 0.000 0.965 9 S CB -0.474 62.892 63.200 0.276 0.000 0.785 9 S HN 0.292 nan 8.310 nan 0.000 0.495 10 F N 2.993 122.970 119.950 0.046 0.000 2.146 10 F HA 0.189 4.715 4.527 -0.002 0.000 0.298 10 F C 2.494 178.227 175.800 -0.112 0.000 1.096 10 F CA 0.622 58.526 58.000 -0.160 0.000 1.275 10 F CB -0.916 37.995 39.000 -0.148 0.000 1.008 10 F HN 0.282 nan 8.300 nan 0.000 0.480 11 A N 0.276 123.050 122.820 -0.078 0.000 1.933 11 A HA -0.184 4.135 4.320 -0.002 0.000 0.218 11 A C 2.256 179.737 177.584 -0.172 0.000 1.175 11 A CA 1.739 53.686 52.037 -0.150 0.000 0.628 11 A CB -0.630 18.361 19.000 -0.016 0.000 0.814 11 A HN 0.449 nan 8.150 nan 0.000 0.444 12 K N -0.855 119.488 120.400 -0.095 0.000 2.097 12 K HA -0.084 4.235 4.320 -0.002 0.000 0.205 12 K C 1.925 178.462 176.600 -0.105 0.000 1.050 12 K CA 1.282 57.529 56.287 -0.066 0.000 0.938 12 K CB -0.370 32.126 32.500 -0.007 0.000 0.718 12 K HN 0.410 nan 8.250 nan 0.000 0.442 13 L N 1.511 122.630 121.223 -0.172 0.000 2.012 13 L HA -0.174 4.165 4.340 -0.002 0.000 0.210 13 L C 2.167 178.889 176.870 -0.247 0.000 1.073 13 L CA 1.690 56.408 54.840 -0.203 0.000 0.748 13 L CB -0.235 41.625 42.059 -0.332 0.000 0.891 13 L HN 0.025 nan 8.230 nan 0.000 0.431 14 R N -0.044 120.204 120.500 -0.420 0.000 2.081 14 R HA -0.051 4.288 4.340 -0.002 0.000 0.235 14 R C 2.226 178.466 176.300 -0.100 0.000 1.131 14 R CA 1.369 57.281 56.100 -0.312 0.000 0.960 14 R CB -1.212 28.821 30.300 -0.446 0.000 0.856 14 R HN 0.571 nan 8.270 nan 0.000 0.436 15 A N 1.045 123.804 122.820 -0.103 0.000 1.902 15 A HA -0.084 4.235 4.320 -0.002 0.000 0.217 15 A C 2.380 180.007 177.584 0.071 0.000 1.181 15 A CA 1.848 53.871 52.037 -0.022 0.000 0.623 15 A CB -0.541 18.427 19.000 -0.052 0.000 0.818 15 A HN 0.352 nan 8.150 nan 0.000 0.443 16 A N -0.647 122.191 122.820 0.030 0.000 1.898 16 A HA -0.195 4.123 4.320 -0.002 0.000 0.216 16 A C 2.118 179.773 177.584 0.117 0.000 1.181 16 A CA 1.650 53.727 52.037 0.066 0.000 0.620 16 A CB -0.548 18.471 19.000 0.032 0.000 0.819 16 A HN 0.659 nan 8.150 nan 0.000 0.442 17 Q N -2.094 117.761 119.800 0.091 0.000 2.079 17 Q HA -0.173 4.166 4.340 -0.002 0.000 0.200 17 Q C 1.996 178.095 176.000 0.163 0.000 0.974 17 Q CA 1.663 57.529 55.803 0.105 0.000 0.840 17 Q CB -0.368 28.393 28.738 0.038 0.000 0.898 17 Q HN 0.819 nan 8.270 nan 0.000 0.430 18 Y N 1.030 121.377 120.300 0.078 0.000 2.181 18 Y HA -0.256 4.293 4.550 -0.002 0.000 0.288 18 Y C 2.244 178.292 175.900 0.246 0.000 1.146 18 Y CA 1.463 59.674 58.100 0.186 0.000 1.164 18 Y CB -0.263 38.270 38.460 0.121 0.000 0.982 18 Y HN 0.097 nan 8.280 nan 0.000 0.515 19 A N 0.251 123.272 122.820 0.334 0.000 1.969 19 A HA -0.067 4.252 4.320 -0.002 0.000 0.218 19 A C 2.358 180.029 177.584 0.145 0.000 1.169 19 A CA 1.455 53.630 52.037 0.229 0.000 0.635 19 A CB -1.397 17.709 19.000 0.176 0.000 0.810 19 A HN 0.577 nan 8.150 nan 0.000 0.445 20 A N -1.774 121.144 122.820 0.164 0.000 2.076 20 A HA -0.017 4.302 4.320 -0.002 0.000 0.220 20 A C 1.884 179.523 177.584 0.091 0.000 1.160 20 A CA 1.712 53.858 52.037 0.181 0.000 0.653 20 A CB -0.489 18.655 19.000 0.240 0.000 0.801 20 A HN 0.726 nan 8.150 nan 0.000 0.455 21 F N -1.727 118.146 119.950 -0.128 0.000 2.490 21 F HA 0.166 4.691 4.527 -0.002 0.000 0.280 21 F C 2.333 177.948 175.800 -0.308 0.000 1.030 21 F CA 0.927 58.763 58.000 -0.273 0.000 1.367 21 F CB -0.009 38.714 39.000 -0.462 0.000 1.131 21 F HN 0.260 nan 8.300 nan 0.000 0.632 22 H N -0.810 118.153 119.070 -0.179 0.000 2.403 22 H HA 0.024 4.579 4.556 -0.002 0.000 0.298 22 H C 1.904 177.140 175.328 -0.153 0.000 1.059 22 H CA 2.054 57.958 56.048 -0.240 0.000 1.363 22 H CB -0.328 29.244 29.762 -0.315 0.000 1.410 22 H HN 0.381 nan 8.280 nan 0.000 0.528 23 T N -2.620 111.964 114.554 0.050 0.000 2.955 23 T HA 0.060 4.409 4.350 -0.002 0.000 0.251 23 T C 0.499 175.207 174.700 0.013 0.000 1.002 23 T CA -0.392 61.733 62.100 0.041 0.000 0.970 23 T CB 0.328 69.249 68.868 0.089 0.000 1.091 23 T HN -0.118 nan 8.240 nan 0.000 0.495 24 D N 2.661 123.071 120.400 0.016 0.000 2.390 24 D HA 0.500 5.138 4.640 -0.002 0.000 0.236 24 D C 0.305 176.605 176.300 -0.001 0.000 1.189 24 D CA 0.228 54.244 54.000 0.026 0.000 0.887 24 D CB 0.648 41.490 40.800 0.070 0.000 1.198 24 D HN 0.566 nan 8.370 nan 0.000 0.444 25 A N 2.483 125.313 122.820 0.016 0.000 2.450 25 A HA 0.355 4.673 4.320 -0.002 0.000 0.255 25 A C -2.151 175.443 177.584 0.017 0.000 1.096 25 A CA -1.083 50.960 52.037 0.010 0.000 0.778 25 A CB -0.127 18.886 19.000 0.022 0.000 1.031 25 A HN 0.318 nan 8.150 nan 0.000 0.494 26 P HA 0.181 nan 4.420 nan 0.000 0.261 26 P C 1.082 178.407 177.300 0.042 0.000 1.183 26 P CA 2.053 65.151 63.100 -0.004 0.000 0.761 26 P CB 0.509 32.201 31.700 -0.013 0.000 0.785 27 G N 2.759 111.602 108.800 0.073 0.000 2.176 27 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.253 27 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.253 27 G C 1.308 176.335 174.900 0.212 0.000 0.979 27 G CA 0.567 45.745 45.100 0.130 0.000 0.641 27 G HN 0.547 nan 8.290 nan 0.000 0.530 28 S N -1.118 114.688 115.700 0.176 0.000 2.382 28 S HA -0.111 4.358 4.470 -0.002 0.000 0.228 28 S C 1.860 176.605 174.600 0.241 0.000 1.027 28 S CA 1.451 59.752 58.200 0.169 0.000 0.991 28 S CB -0.469 62.792 63.200 0.103 0.000 0.823 28 S HN 0.771 nan 8.310 nan 0.000 0.469 29 W N 1.823 123.174 121.300 0.086 0.000 2.358 29 W HA -0.118 4.541 4.660 -0.000 0.000 0.303 29 W C 1.896 178.491 176.519 0.128 0.000 1.208 29 W CA 0.989 58.390 57.345 0.093 0.000 1.274 29 W CB -0.779 28.723 29.460 0.070 0.000 1.138 29 W HN 0.384 nan 8.180 nan 0.000 0.515 30 F N 2.167 122.317 119.950 0.333 0.000 2.134 30 F HA -0.240 4.287 4.527 -0.001 0.000 0.299 30 F C 2.018 177.876 175.800 0.096 0.000 1.097 30 F CA 2.472 60.586 58.000 0.189 0.000 1.264 30 F CB -0.708 38.360 39.000 0.113 0.000 1.001 30 F HN -0.286 nan 8.300 nan 0.000 0.479 31 D N -1.010 119.478 120.400 0.147 0.000 2.144 31 D HA -0.223 4.416 4.640 -0.002 0.000 0.199 31 D C 2.282 178.529 176.300 -0.088 0.000 0.984 31 D CA 1.505 55.504 54.000 -0.002 0.000 0.834 31 D CB -0.707 40.150 40.800 0.095 0.000 0.955 31 D HN 0.492 nan 8.370 nan 0.000 0.465 32 H N 0.427 119.418 119.070 -0.132 0.000 2.321 32 H HA -0.109 4.446 4.556 -0.002 0.000 0.300 32 H C 1.855 177.027 175.328 -0.260 0.000 1.087 32 H CA 2.283 58.206 56.048 -0.207 0.000 1.319 32 H CB 0.196 29.783 29.762 -0.291 0.000 1.379 32 H HN 0.208 nan 8.280 nan 0.000 0.501 33 T N -1.875 112.463 114.554 -0.360 0.000 2.915 33 T HA -0.048 4.301 4.350 -0.002 0.000 0.269 33 T C 2.272 176.696 174.700 -0.460 0.000 1.071 33 T CA 1.159 62.991 62.100 -0.447 0.000 1.132 33 T CB -0.419 68.268 68.868 -0.302 0.000 0.878 33 T HN 0.149 nan 8.240 nan 0.000 0.479 34 S N 1.324 116.731 115.700 -0.489 0.000 2.382 34 S HA 0.080 4.549 4.470 -0.002 0.000 0.228 34 S C 2.379 176.792 174.600 -0.313 0.000 1.027 34 S CA 1.032 58.966 58.200 -0.443 0.000 0.991 34 S CB -0.990 61.923 63.200 -0.480 0.000 0.823 34 S HN 0.780 nan 8.310 nan 0.000 0.469 35 G N 1.198 109.809 108.800 -0.315 0.000 2.402 35 G HA2 -0.144 3.815 3.960 -0.002 0.000 0.216 35 G HA3 -0.144 3.815 3.960 -0.002 0.000 0.216 35 G C 1.441 176.176 174.900 -0.275 0.000 1.162 35 G CA 0.937 45.880 45.100 -0.260 0.000 0.777 35 G HN 0.423 nan 8.290 nan 0.000 0.539 36 V N 0.888 120.573 119.914 -0.383 0.000 2.407 36 V HA -0.111 4.008 4.120 -0.002 0.000 0.248 36 V C 2.907 178.871 176.094 -0.215 0.000 1.055 36 V CA 1.367 63.479 62.300 -0.313 0.000 1.049 36 V CB -0.386 31.208 31.823 -0.382 0.000 0.662 36 V HN 0.328 nan 8.190 nan 0.000 0.455 37 L N 0.422 121.507 121.223 -0.229 0.000 2.056 37 L HA -0.179 4.160 4.340 -0.002 0.000 0.207 37 L C 2.699 179.505 176.870 -0.106 0.000 1.078 37 L CA 1.950 56.699 54.840 -0.151 0.000 0.749 37 L CB -0.693 41.272 42.059 -0.157 0.000 0.901 37 L HN 0.525 nan 8.230 nan 0.000 0.433 38 E N -0.323 119.804 120.200 -0.122 0.000 2.347 38 E HA -0.154 4.195 4.350 -0.002 0.000 0.196 38 E C 1.839 178.397 176.600 -0.071 0.000 1.008 38 E CA 1.186 57.534 56.400 -0.087 0.000 0.852 38 E CB -0.234 29.412 29.700 -0.090 0.000 0.783 38 E HN 0.479 nan 8.360 nan 0.000 0.505 39 S N 0.538 116.187 115.700 -0.085 0.000 2.593 39 S HA 0.101 4.570 4.470 -0.002 0.000 0.217 39 S C 0.713 175.285 174.600 -0.047 0.000 0.966 39 S CA -0.498 57.663 58.200 -0.066 0.000 0.914 39 S CB 0.017 63.169 63.200 -0.080 0.000 0.776 39 S HN 0.042 nan 8.310 nan 0.000 0.523 40 V N 2.732 122.621 119.914 -0.043 0.000 2.546 40 V HA 0.223 4.342 4.120 -0.002 0.000 0.284 40 V C 0.443 176.533 176.094 -0.007 0.000 1.050 40 V CA -0.731 61.556 62.300 -0.021 0.000 0.981 40 V CB 1.050 32.863 31.823 -0.016 0.000 0.990 40 V HN 0.498 nan 8.190 nan 0.000 0.474 41 E N 3.120 123.325 120.200 0.008 0.000 2.452 41 E HA -0.007 4.342 4.350 -0.002 0.000 0.261 41 E C -0.280 176.334 176.600 0.023 0.000 0.987 41 E CA -0.076 56.335 56.400 0.018 0.000 0.926 41 E CB 0.341 30.061 29.700 0.034 0.000 0.934 41 E HN 0.580 nan 8.360 nan 0.000 0.452 42 D N 1.021 121.433 120.400 0.020 0.000 2.449 42 D HA 0.006 4.645 4.640 -0.002 0.000 0.236 42 D C 1.220 177.545 176.300 0.040 0.000 1.149 42 D CA 1.442 55.455 54.000 0.021 0.000 0.878 42 D CB 1.100 41.909 40.800 0.016 0.000 1.198 42 D HN 0.756 nan 8.370 nan 0.000 0.446 43 G N 2.139 110.960 108.800 0.034 0.000 2.267 43 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.257 43 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.257 43 G C 0.623 175.545 174.900 0.038 0.000 0.998 43 G CA 0.558 45.690 45.100 0.052 0.000 0.620 43 G HN 0.577 nan 8.290 nan 0.000 0.529 44 T N 3.968 118.540 114.554 0.030 0.000 2.853 44 T HA 0.439 4.788 4.350 -0.002 0.000 0.298 44 T C -2.061 172.550 174.700 -0.148 0.000 0.978 44 T CA -0.128 61.952 62.100 -0.034 0.000 1.152 44 T CB 1.347 70.228 68.868 0.021 0.000 0.914 44 T HN 0.147 nan 8.240 nan 0.000 0.539 45 P HA 0.095 nan 4.420 nan 0.000 0.267 45 P C 0.687 177.922 177.300 -0.108 0.000 1.205 45 P CA -0.170 62.764 63.100 -0.276 0.000 0.765 45 P CB 0.578 32.004 31.700 -0.458 0.000 0.828 46 V N 1.459 121.364 119.914 -0.014 0.000 3.497 46 V HA 0.427 4.546 4.120 -0.002 0.000 0.272 46 V C -0.067 176.112 176.094 0.141 0.000 1.474 46 V CA 0.231 62.595 62.300 0.107 0.000 1.025 46 V CB 0.092 32.019 31.823 0.174 0.000 0.820 46 V HN 0.284 nan 8.190 nan 0.000 0.437 47 L N 1.480 122.701 121.223 -0.004 0.000 2.493 47 L HA 0.944 5.283 4.340 -0.002 0.000 0.265 47 L C -0.762 176.044 176.870 -0.107 0.000 0.954 47 L CA -0.289 54.440 54.840 -0.186 0.000 0.844 47 L CB 1.764 43.571 42.059 -0.420 0.000 1.302 47 L HN 0.300 nan 8.230 nan 0.000 0.405 48 A N 5.757 128.468 122.820 -0.181 0.000 2.356 48 A HA 0.849 5.168 4.320 -0.002 0.000 0.310 48 A C -1.361 176.156 177.584 -0.111 0.000 1.075 48 A CA -0.437 51.534 52.037 -0.110 0.000 0.746 48 A CB 1.125 20.035 19.000 -0.150 0.000 1.221 48 A HN 0.843 nan 8.150 nan 0.000 0.443 49 I N 1.607 122.159 120.570 -0.030 0.000 2.769 49 I HA 0.686 4.855 4.170 -0.002 0.000 0.298 49 I C 0.397 176.538 176.117 0.041 0.000 1.128 49 I CA -0.701 60.577 61.300 -0.036 0.000 1.031 49 I CB 2.083 40.027 38.000 -0.094 0.000 1.235 49 I HN 0.758 nan 8.210 nan 0.000 0.423 50 G N 5.794 114.637 108.800 0.072 0.000 2.390 50 G HA2 0.495 4.453 3.960 -0.002 0.000 0.270 50 G HA3 0.495 4.453 3.960 -0.002 0.000 0.270 50 G C -0.266 174.781 174.900 0.245 0.000 1.211 50 G CA -0.333 44.855 45.100 0.146 0.000 0.842 50 G HN 0.625 nan 8.290 nan 0.000 0.519 51 V N 0.766 120.841 119.914 0.270 0.000 3.234 51 V HA 0.490 4.609 4.120 -0.002 0.000 0.317 51 V C 1.512 177.814 176.094 0.347 0.000 1.081 51 V CA -0.300 62.224 62.300 0.372 0.000 1.037 51 V CB 1.431 33.444 31.823 0.315 0.000 1.148 51 V HN 0.849 nan 8.190 nan 0.000 0.453 52 E N 1.177 121.591 120.200 0.357 0.000 2.086 52 E HA -0.283 4.065 4.350 -0.002 0.000 0.205 52 E C 2.120 178.725 176.600 0.008 0.000 1.027 52 E CA 2.739 59.145 56.400 0.010 0.000 0.830 52 E CB -0.269 29.463 29.700 0.053 0.000 0.751 52 E HN 1.039 nan 8.360 nan 0.000 0.456 53 S N -1.669 114.071 115.700 0.067 0.000 2.370 53 S HA -0.096 4.373 4.470 -0.002 0.000 0.226 53 S C 1.757 176.372 174.600 0.025 0.000 1.033 53 S CA 1.510 59.726 58.200 0.026 0.000 1.011 53 S CB -0.075 63.128 63.200 0.004 0.000 0.852 53 S HN 0.612 nan 8.310 nan 0.000 0.457 54 G N 0.465 109.303 108.800 0.065 0.000 2.813 54 G HA2 -0.065 3.894 3.960 -0.002 0.000 0.194 54 G HA3 -0.065 3.894 3.960 -0.002 0.000 0.194 54 G C -0.374 174.579 174.900 0.088 0.000 1.010 54 G CA 0.018 45.160 45.100 0.070 0.000 0.771 54 G HN 0.490 nan 8.290 nan 0.000 0.485 55 D N 0.912 121.365 120.400 0.089 0.000 2.372 55 D HA 0.622 5.261 4.640 -0.002 0.000 0.243 55 D C 0.657 177.087 176.300 0.216 0.000 1.297 55 D CA 1.062 55.142 54.000 0.132 0.000 0.958 55 D CB 1.110 41.951 40.800 0.068 0.000 1.114 55 D HN 0.809 nan 8.370 nan 0.000 0.496 56 A N 0.083 123.053 122.820 0.249 0.000 2.414 56 A HA 0.647 4.966 4.320 -0.002 0.000 0.306 56 A C -0.326 177.304 177.584 0.075 0.000 1.054 56 A CA -0.806 51.322 52.037 0.152 0.000 0.724 56 A CB 0.891 19.936 19.000 0.076 0.000 1.267 56 A HN 0.515 nan 8.150 nan 0.000 0.418 57 I N -0.449 120.092 120.570 -0.049 0.000 2.676 57 I HA 0.862 5.031 4.170 -0.002 0.000 0.309 57 I C -0.850 175.111 176.117 -0.261 0.000 0.990 57 I CA -1.017 60.109 61.300 -0.290 0.000 1.168 57 I CB 1.745 39.502 38.000 -0.403 0.000 1.343 57 I HN 0.247 nan 8.210 nan 0.000 0.482 58 V N 3.922 123.580 119.914 -0.427 0.000 2.680 58 V HA 0.539 4.657 4.120 -0.002 0.000 0.309 58 V C -0.685 175.106 176.094 -0.504 0.000 1.052 58 V CA -0.369 61.746 62.300 -0.309 0.000 0.908 58 V CB 1.623 33.303 31.823 -0.238 0.000 1.001 58 V HN 0.573 nan 8.190 nan 0.000 0.431 59 F N 1.978 121.825 119.950 -0.172 0.000 2.561 59 F HA 0.625 5.151 4.527 -0.002 0.000 0.321 59 F C 0.169 175.899 175.800 -0.116 0.000 1.065 59 F CA -0.954 56.963 58.000 -0.139 0.000 0.934 59 F CB 1.566 40.484 39.000 -0.137 0.000 1.215 59 F HN 0.664 nan 8.300 nan 0.000 0.471 60 D N 0.256 120.718 120.400 0.103 0.000 2.437 60 D HA 0.177 4.816 4.640 -0.002 0.000 0.259 60 D C 0.624 176.967 176.300 0.073 0.000 1.118 60 D CA -0.742 53.284 54.000 0.043 0.000 1.017 60 D CB 0.789 41.593 40.800 0.008 0.000 1.120 60 D HN 0.669 nan 8.370 nan 0.000 0.541 61 K N -0.216 120.211 120.400 0.046 0.000 2.442 61 K HA -0.173 4.146 4.320 -0.002 0.000 0.200 61 K C 0.318 176.932 176.600 0.023 0.000 1.045 61 K CA 1.295 57.605 56.287 0.039 0.000 0.937 61 K CB -0.656 31.848 32.500 0.008 0.000 0.757 61 K HN 0.340 nan 8.250 nan 0.000 0.474 62 N N 0.422 119.139 118.700 0.028 0.000 2.251 62 N HA 0.235 4.974 4.740 -0.002 0.000 0.217 62 N C -0.452 175.080 175.510 0.036 0.000 1.124 62 N CA 0.309 53.370 53.050 0.018 0.000 0.843 62 N CB 1.027 39.522 38.487 0.013 0.000 1.024 62 N HN 0.341 nan 8.380 nan 0.000 0.501 63 A N 0.157 123.015 122.820 0.064 0.000 2.860 63 A HA -0.204 4.115 4.320 -0.002 0.000 0.267 63 A C -0.101 177.627 177.584 0.241 0.000 1.421 63 A CA 0.850 52.944 52.037 0.095 0.000 0.831 63 A CB -1.342 17.644 19.000 -0.023 0.000 1.041 63 A HN 0.273 nan 8.150 nan 0.000 0.623 64 Q N 0.036 119.946 119.800 0.183 0.000 2.271 64 Q HA 0.444 4.783 4.340 -0.002 0.000 0.258 64 Q C 0.449 176.454 176.000 0.009 0.000 0.936 64 Q CA -0.398 55.466 55.803 0.103 0.000 0.909 64 Q CB 1.054 29.811 28.738 0.030 0.000 1.253 64 Q HN 0.629 nan 8.270 nan 0.000 0.440 65 R N 1.655 122.054 120.500 -0.169 0.000 2.590 65 R HA 0.279 4.617 4.340 -0.002 0.000 0.274 65 R C 0.077 176.193 176.300 -0.308 0.000 1.061 65 R CA 0.070 55.865 56.100 -0.507 0.000 1.081 65 R CB 0.461 30.438 30.300 -0.537 0.000 0.984 65 R HN 0.502 nan 8.270 nan 0.000 0.448 66 I N 3.366 123.731 120.570 -0.341 0.000 2.321 66 I HA 0.036 4.205 4.170 -0.002 0.000 0.291 66 I C 1.427 177.426 176.117 -0.195 0.000 0.998 66 I CA -0.336 60.844 61.300 -0.200 0.000 1.227 66 I CB 1.790 39.682 38.000 -0.179 0.000 1.368 66 I HN 0.539 nan 8.210 nan 0.000 0.466 67 V N 3.181 123.023 119.914 -0.121 0.000 2.685 67 V HA 0.421 4.540 4.120 -0.002 0.000 0.244 67 V C 0.776 176.852 176.094 -0.031 0.000 1.054 67 V CA 0.492 62.732 62.300 -0.099 0.000 1.076 67 V CB -0.093 31.687 31.823 -0.071 0.000 0.725 67 V HN 0.683 nan 8.190 nan 0.000 0.467 68 A N -0.642 122.184 122.820 0.010 0.000 2.427 68 A HA 0.782 5.101 4.320 -0.002 0.000 0.298 68 A C -1.645 176.017 177.584 0.130 0.000 1.036 68 A CA -0.454 51.615 52.037 0.053 0.000 0.701 68 A CB 1.486 20.504 19.000 0.029 0.000 1.250 68 A HN 0.649 nan 8.150 nan 0.000 0.412 69 Y N 2.025 122.310 120.300 -0.024 0.000 2.298 69 Y HA 0.436 4.985 4.550 -0.002 0.000 0.322 69 Y C -0.217 175.678 175.900 -0.008 0.000 1.138 69 Y CA -0.466 57.623 58.100 -0.019 0.000 1.127 69 Y CB 1.330 39.774 38.460 -0.026 0.000 1.178 69 Y HN 0.767 nan 8.280 nan 0.000 0.428 70 K N 5.008 125.212 120.400 -0.327 0.000 2.451 70 K HA -0.004 4.315 4.320 -0.002 0.000 0.280 70 K C 0.191 176.631 176.600 -0.267 0.000 1.020 70 K CA 0.015 56.156 56.287 -0.244 0.000 1.008 70 K CB 0.499 32.866 32.500 -0.223 0.000 0.917 70 K HN 0.860 nan 8.250 nan 0.000 0.478 71 E N 3.905 124.063 120.200 -0.069 0.000 2.829 71 E HA -0.192 4.157 4.350 -0.002 0.000 0.264 71 E C -1.044 175.541 176.600 -0.025 0.000 0.922 71 E CA 0.961 57.365 56.400 0.006 0.000 0.960 71 E CB 0.473 30.183 29.700 0.017 0.000 0.918 71 E HN 0.455 nan 8.360 nan 0.000 0.497 72 K N 2.528 122.967 120.400 0.065 0.000 2.498 72 K HA 0.372 4.690 4.320 -0.002 0.000 0.254 72 K C -1.581 175.080 176.600 0.101 0.000 0.933 72 K CA -0.672 55.654 56.287 0.065 0.000 0.806 72 K CB 1.909 34.466 32.500 0.094 0.000 1.301 72 K HN 0.446 nan 8.250 nan 0.000 0.432 73 S N 0.927 116.669 115.700 0.070 0.000 2.677 73 S HA 0.714 5.183 4.470 -0.002 0.000 0.304 73 S C -1.425 173.212 174.600 0.062 0.000 1.108 73 S CA -0.731 57.510 58.200 0.068 0.000 0.944 73 S CB 2.006 65.236 63.200 0.050 0.000 1.127 73 S HN 0.329 nan 8.310 nan 0.000 0.511 74 V N 1.966 121.916 119.914 0.060 0.000 2.777 74 V HA 0.455 4.574 4.120 -0.002 0.000 0.306 74 V C -0.919 175.199 176.094 0.040 0.000 1.112 74 V CA -0.858 61.473 62.300 0.051 0.000 0.917 74 V CB 2.045 33.904 31.823 0.060 0.000 1.018 74 V HN 0.704 nan 8.190 nan 0.000 0.426 75 K N 3.694 124.111 120.400 0.029 0.000 2.267 75 K HA 0.754 5.073 4.320 -0.002 0.000 0.282 75 K C 0.125 176.734 176.600 0.016 0.000 1.078 75 K CA 0.107 56.406 56.287 0.019 0.000 0.903 75 K CB 0.942 33.450 32.500 0.014 0.000 1.111 75 K HN 0.909 nan 8.250 nan 0.000 0.475 76 A N 2.999 125.826 122.820 0.011 0.000 2.280 76 A HA 0.166 4.485 4.320 -0.002 0.000 0.268 76 A C 1.197 178.777 177.584 -0.006 0.000 1.111 76 A CA -0.002 52.038 52.037 0.005 0.000 0.814 76 A CB 0.220 19.219 19.000 -0.002 0.000 1.093 76 A HN 0.962 nan 8.150 nan 0.000 0.498 77 E N -0.412 119.783 120.200 -0.009 0.000 2.051 77 E HA -0.266 4.083 4.350 -0.002 0.000 0.192 77 E C 1.128 177.709 176.600 -0.032 0.000 0.991 77 E CA 1.770 58.161 56.400 -0.014 0.000 0.799 77 E CB -0.209 29.486 29.700 -0.008 0.000 0.748 77 E HN 0.778 nan 8.360 nan 0.000 0.449 78 D N -0.940 119.426 120.400 -0.057 0.000 2.315 78 D HA -0.140 4.499 4.640 -0.002 0.000 0.211 78 D C 1.230 177.500 176.300 -0.050 0.000 0.977 78 D CA 1.872 55.826 54.000 -0.078 0.000 0.894 78 D CB -0.285 40.442 40.800 -0.121 0.000 0.910 78 D HN 0.487 nan 8.370 nan 0.000 0.490 79 G N -0.980 107.801 108.800 -0.032 0.000 2.194 79 G HA2 -0.261 3.697 3.960 -0.002 0.000 0.236 79 G HA3 -0.261 3.697 3.960 -0.002 0.000 0.236 79 G C 0.354 175.244 174.900 -0.016 0.000 0.987 79 G CA 0.480 45.568 45.100 -0.020 0.000 0.635 79 G HN 0.755 nan 8.290 nan 0.000 0.520 80 S N -0.268 115.419 115.700 -0.023 0.000 2.580 80 S HA 0.690 5.159 4.470 -0.002 0.000 0.274 80 S C 0.153 174.752 174.600 -0.001 0.000 1.329 80 S CA -0.222 57.969 58.200 -0.016 0.000 1.036 80 S CB 2.549 65.731 63.200 -0.029 0.000 0.919 80 S HN 1.005 nan 8.310 nan 0.000 0.515 81 V N 2.176 122.096 119.914 0.010 0.000 2.483 81 V HA 0.608 4.727 4.120 -0.002 0.000 0.295 81 V C 0.321 176.439 176.094 0.041 0.000 1.035 81 V CA -0.637 61.678 62.300 0.025 0.000 0.896 81 V CB 1.643 33.481 31.823 0.026 0.000 0.986 81 V HN 1.006 nan 8.190 nan 0.000 0.447 82 S N 3.664 119.400 115.700 0.060 0.000 2.475 82 S HA 0.788 5.257 4.470 -0.002 0.000 0.298 82 S C -0.914 173.746 174.600 0.101 0.000 1.119 82 S CA -0.451 57.807 58.200 0.096 0.000 1.085 82 S CB 1.322 64.594 63.200 0.120 0.000 1.028 82 S HN 0.501 nan 8.310 nan 0.000 0.489 83 V N 4.936 124.919 119.914 0.116 0.000 2.638 83 V HA 0.646 4.765 4.120 -0.002 0.000 0.306 83 V C -0.814 175.346 176.094 0.111 0.000 1.052 83 V CA -0.679 61.684 62.300 0.105 0.000 0.885 83 V CB 1.876 33.749 31.823 0.085 0.000 0.999 83 V HN 0.727 nan 8.190 nan 0.000 0.424 84 V N 4.010 123.999 119.914 0.126 0.000 2.709 84 V HA 0.665 4.784 4.120 -0.002 0.000 0.308 84 V C -0.628 175.588 176.094 0.205 0.000 1.062 84 V CA -0.434 61.932 62.300 0.111 0.000 0.901 84 V CB 1.848 33.694 31.823 0.038 0.000 1.003 84 V HN 0.954 nan 8.190 nan 0.000 0.425 85 Q N 2.742 122.638 119.800 0.159 0.000 2.295 85 Q HA 0.649 4.988 4.340 -0.002 0.000 0.268 85 Q C -2.334 173.750 176.000 0.139 0.000 1.010 85 Q CA -0.387 55.537 55.803 0.201 0.000 0.856 85 Q CB 2.725 31.535 28.738 0.120 0.000 1.349 85 Q HN 0.575 nan 8.270 nan 0.000 0.412 86 V N 3.199 123.215 119.914 0.170 0.000 2.444 86 V HA 0.508 4.627 4.120 -0.002 0.000 0.294 86 V C -0.721 175.427 176.094 0.090 0.000 1.022 86 V CA -0.562 61.794 62.300 0.092 0.000 0.850 86 V CB 1.686 33.531 31.823 0.037 0.000 0.992 86 V HN 0.761 nan 8.190 nan 0.000 0.426 87 E N 3.620 123.873 120.200 0.088 0.000 2.241 87 E HA 0.449 4.798 4.350 -0.002 0.000 0.263 87 E C -0.382 176.288 176.600 0.117 0.000 0.882 87 E CA -0.589 55.861 56.400 0.083 0.000 0.769 87 E CB 0.908 30.652 29.700 0.073 0.000 1.185 87 E HN 0.742 nan 8.360 nan 0.000 0.415 88 N N 2.913 121.667 118.700 0.090 0.000 2.754 88 N HA -0.204 4.535 4.740 -0.002 0.000 0.248 88 N C 0.331 175.934 175.510 0.154 0.000 1.093 88 N CA 1.271 54.394 53.050 0.123 0.000 0.699 88 N CB -1.127 37.452 38.487 0.154 0.000 1.016 88 N HN 0.893 nan 8.380 nan 0.000 0.552 89 G N -2.045 106.747 108.800 -0.013 0.000 2.176 89 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.252 89 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.252 89 G C -0.195 174.347 174.900 -0.597 0.000 1.024 89 G CA 0.495 45.431 45.100 -0.274 0.000 0.755 89 G HN 0.460 nan 8.290 nan 0.000 0.507 90 F N -1.480 118.440 119.950 -0.050 0.000 2.608 90 F HA 0.552 5.078 4.527 -0.002 0.000 0.309 90 F C 0.393 176.174 175.800 -0.031 0.000 1.103 90 F CA -1.104 56.870 58.000 -0.043 0.000 0.954 90 F CB 1.675 40.662 39.000 -0.021 0.000 1.267 90 F HN 0.066 nan 8.300 nan 0.000 0.444 91 M N 3.837 123.521 119.600 0.141 0.000 2.427 91 M HA 0.053 4.532 4.480 -0.002 0.000 0.345 91 M C 0.868 177.226 176.300 0.097 0.000 1.653 91 M CA 0.169 55.514 55.300 0.075 0.000 1.138 91 M CB 0.662 33.283 32.600 0.035 0.000 1.995 91 M HN 0.735 nan 8.290 nan 0.000 0.459 92 K N 4.132 124.583 120.400 0.084 0.000 2.098 92 K HA 0.116 4.434 4.320 -0.002 0.000 0.203 92 K C -0.258 176.379 176.600 0.063 0.000 1.051 92 K CA 1.398 57.729 56.287 0.073 0.000 0.957 92 K CB 0.553 33.095 32.500 0.070 0.000 0.738 92 K HN 0.779 nan 8.250 nan 0.000 0.447 93 Q N -1.055 118.784 119.800 0.066 0.000 2.359 93 Q HA 0.559 4.897 4.340 -0.002 0.000 0.274 93 Q C -0.841 175.195 176.000 0.060 0.000 1.074 93 Q CA -0.569 55.274 55.803 0.066 0.000 0.810 93 Q CB 2.423 31.203 28.738 0.072 0.000 1.342 93 Q HN 0.369 nan 8.270 nan 0.000 0.427 94 G N 1.204 110.048 108.800 0.072 0.000 2.346 94 G HA2 0.050 4.008 3.960 -0.002 0.000 0.294 94 G HA3 0.050 4.008 3.960 -0.002 0.000 0.294 94 G C -1.718 173.240 174.900 0.097 0.000 1.294 94 G CA -0.773 44.362 45.100 0.060 0.000 0.962 94 G HN 0.795 nan 8.290 nan 0.000 0.508 95 H N -0.638 118.454 119.070 0.037 0.000 2.949 95 H HA 0.747 5.302 4.556 -0.002 0.000 0.356 95 H C -0.213 175.130 175.328 0.024 0.000 1.212 95 H CA -0.875 55.195 56.048 0.036 0.000 1.136 95 H CB 1.133 30.920 29.762 0.042 0.000 1.869 95 H HN 0.710 nan 8.280 nan 0.000 0.556 96 R N -0.078 120.467 120.500 0.075 0.000 2.615 96 R HA 0.459 4.798 4.340 -0.002 0.000 0.270 96 R C 0.369 176.685 176.300 0.028 0.000 1.081 96 R CA 0.464 56.561 56.100 -0.005 0.000 1.154 96 R CB 0.607 30.926 30.300 0.032 0.000 1.063 96 R HN 1.022 nan 8.270 nan 0.000 0.519 97 G N 0.740 109.482 108.800 -0.097 0.000 2.526 97 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.250 97 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.250 97 G C -1.377 173.406 174.900 -0.195 0.000 1.289 97 G CA -0.784 44.240 45.100 -0.126 0.000 0.947 97 G HN 0.577 nan 8.290 nan 0.000 0.517 98 W N 0.379 121.720 121.300 0.068 0.000 2.251 98 W HA 0.519 5.177 4.660 -0.002 0.000 0.327 98 W C 1.622 178.176 176.519 0.058 0.000 1.361 98 W CA -0.391 56.983 57.345 0.048 0.000 1.234 98 W CB 0.421 29.924 29.460 0.071 0.000 1.212 98 W HN 0.423 nan 8.180 nan 0.000 0.557 99 L N 4.429 125.777 121.223 0.209 0.000 2.592 99 L HA 0.114 4.453 4.340 -0.002 0.000 0.227 99 L C 0.389 177.351 176.870 0.153 0.000 1.127 99 L CA -0.073 54.821 54.840 0.089 0.000 0.884 99 L CB -0.695 41.333 42.059 -0.052 0.000 1.065 99 L HN 0.278 nan 8.230 nan 0.000 0.457 100 V N -4.448 115.587 119.914 0.202 0.000 2.769 100 V HA 0.468 4.587 4.120 -0.002 0.000 0.312 100 V C -0.839 175.323 176.094 0.114 0.000 1.061 100 V CA -1.068 61.306 62.300 0.124 0.000 0.931 100 V CB 2.268 34.133 31.823 0.070 0.000 1.010 100 V HN -0.073 nan 8.190 nan 0.000 0.433 101 D N 2.351 122.793 120.400 0.070 0.000 2.339 101 D HA 0.339 4.978 4.640 -0.002 0.000 0.256 101 D C 0.653 176.939 176.300 -0.022 0.000 1.214 101 D CA 0.212 54.244 54.000 0.053 0.000 0.877 101 D CB 0.957 41.791 40.800 0.056 0.000 1.111 101 D HN 0.624 nan 8.370 nan 0.000 0.478 102 L N 2.546 123.736 121.223 -0.055 0.000 2.470 102 L HA 0.060 4.399 4.340 -0.002 0.000 0.219 102 L C 2.222 179.068 176.870 -0.039 0.000 1.071 102 L CA 0.600 55.357 54.840 -0.139 0.000 0.850 102 L CB -0.215 41.658 42.059 -0.311 0.000 1.040 102 L HN 0.494 nan 8.230 nan 0.000 0.475 103 T N -3.062 111.524 114.554 0.054 0.000 2.953 103 T HA 0.357 4.706 4.350 -0.002 0.000 0.247 103 T C 1.391 176.119 174.700 0.047 0.000 1.029 103 T CA 0.648 62.813 62.100 0.110 0.000 1.144 103 T CB 0.186 69.197 68.868 0.237 0.000 0.870 103 T HN 0.395 nan 8.240 nan 0.000 0.446 104 G N 1.439 110.286 108.800 0.078 0.000 2.527 104 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.262 104 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.262 104 G C 0.576 175.542 174.900 0.110 0.000 1.153 104 G CA 0.344 45.490 45.100 0.077 0.000 0.954 104 G HN 0.444 nan 8.290 nan 0.000 0.552 105 E N -0.303 119.929 120.200 0.053 0.000 2.371 105 E HA 0.128 4.477 4.350 -0.002 0.000 0.194 105 E C 0.853 177.406 176.600 -0.077 0.000 1.012 105 E CA -0.032 56.356 56.400 -0.020 0.000 0.860 105 E CB 0.067 29.777 29.700 0.018 0.000 0.811 105 E HN 0.246 nan 8.360 nan 0.000 0.502 106 L N 2.253 123.475 121.223 -0.001 0.000 2.356 106 L HA 0.121 4.459 4.340 -0.002 0.000 0.282 106 L C -0.354 176.622 176.870 0.176 0.000 1.132 106 L CA -0.210 54.670 54.840 0.068 0.000 0.923 106 L CB 0.340 42.427 42.059 0.047 0.000 1.278 106 L HN -0.224 nan 8.230 nan 0.000 0.436 107 V N 1.226 121.201 119.914 0.102 0.000 3.113 107 V HA 0.960 5.079 4.120 -0.002 0.000 0.316 107 V C 0.792 176.941 176.094 0.091 0.000 1.125 107 V CA -0.320 62.056 62.300 0.128 0.000 1.026 107 V CB 1.199 33.080 31.823 0.096 0.000 1.080 107 V HN 0.820 nan 8.190 nan 0.000 0.444 108 G N -0.130 108.714 108.800 0.073 0.000 2.147 108 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.244 108 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.244 108 G C 0.126 175.022 174.900 -0.007 0.000 1.005 108 G CA 0.163 45.283 45.100 0.034 0.000 0.713 108 G HN 1.174 nan 8.290 nan 0.000 0.515 109 C N -0.221 119.055 119.300 -0.040 0.000 2.349 109 C HA 0.831 5.290 4.460 -0.002 0.000 0.361 109 C C 0.987 175.845 174.990 -0.220 0.000 1.189 109 C CA -0.236 58.707 59.018 -0.124 0.000 2.155 109 C CB 1.940 29.569 27.740 -0.185 0.000 2.336 109 C HN 0.465 nan 8.230 nan 0.000 0.540 110 S N 1.833 117.412 115.700 -0.202 0.000 2.060 110 S HA 0.275 4.744 4.470 -0.002 0.000 0.156 110 S C -2.726 171.801 174.600 -0.121 0.000 1.690 110 S CA -0.405 57.691 58.200 -0.173 0.000 1.238 110 S CB 0.103 63.209 63.200 -0.157 0.000 1.150 110 S HN 0.588 nan 8.310 nan 0.000 0.437 111 P HA -0.066 nan 4.420 nan 0.000 0.260 111 P C 0.162 177.408 177.300 -0.089 0.000 1.172 111 P CA 0.107 63.009 63.100 -0.330 0.000 0.760 111 P CB 0.343 31.529 31.700 -0.858 0.000 0.773 112 V N 5.735 125.618 119.914 -0.052 0.000 2.540 112 V HA -0.059 4.060 4.120 -0.002 0.000 0.297 112 V C 1.236 177.313 176.094 -0.029 0.000 1.024 112 V CA 0.658 62.886 62.300 -0.121 0.000 1.105 112 V CB 0.735 32.370 31.823 -0.312 0.000 0.938 112 V HN 0.428 nan 8.190 nan 0.000 0.482 113 V N 6.360 126.275 119.914 0.003 0.000 2.825 113 V HA 0.615 4.734 4.120 -0.002 0.000 0.246 113 V C 0.793 176.885 176.094 -0.003 0.000 1.068 113 V CA 1.320 63.622 62.300 0.003 0.000 1.088 113 V CB 0.272 32.089 31.823 -0.010 0.000 0.733 113 V HN 1.348 nan 8.190 nan 0.000 0.468 114 A N -0.574 122.262 122.820 0.028 0.000 2.515 114 A HA 0.677 4.996 4.320 -0.002 0.000 0.292 114 A C -1.179 176.474 177.584 0.116 0.000 1.065 114 A CA -0.437 51.623 52.037 0.038 0.000 0.641 114 A CB 1.152 20.145 19.000 -0.011 0.000 1.306 114 A HN 0.234 nan 8.150 nan 0.000 0.441 115 E N -0.281 119.996 120.200 0.128 0.000 2.272 115 E HA 0.703 5.052 4.350 -0.002 0.000 0.269 115 E C -2.069 174.704 176.600 0.288 0.000 0.877 115 E CA -0.438 56.067 56.400 0.175 0.000 0.755 115 E CB 1.669 31.399 29.700 0.050 0.000 1.192 115 E HN 0.920 nan 8.360 nan 0.000 0.422 116 F N 2.368 122.414 119.950 0.159 0.000 2.654 116 F HA 0.438 4.963 4.527 -0.002 0.000 0.314 116 F C 0.369 176.265 175.800 0.162 0.000 1.116 116 F CA 0.318 58.385 58.000 0.111 0.000 1.017 116 F CB 1.833 40.851 39.000 0.030 0.000 1.285 116 F HN 0.598 nan 8.300 nan 0.000 0.448 117 G N 2.726 111.088 108.800 -0.731 0.000 2.258 117 G HA2 0.141 4.100 3.960 -0.002 0.000 0.274 117 G HA3 0.141 4.100 3.960 -0.002 0.000 0.274 117 G C 1.165 175.910 174.900 -0.259 0.000 1.021 117 G CA 1.137 45.922 45.100 -0.525 0.000 0.798 117 G HN 2.452 nan 8.290 nan 0.000 0.507 118 G N -1.826 106.822 108.800 -0.254 0.000 2.136 118 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.242 118 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.242 118 G C 0.002 174.545 174.900 -0.595 0.000 0.989 118 G CA 0.733 45.612 45.100 -0.368 0.000 0.682 118 G HN 1.433 nan 8.290 nan 0.000 0.522 119 H N -0.553 118.438 119.070 -0.132 0.000 2.806 119 H HA 0.466 5.020 4.556 -0.002 0.000 0.367 119 H C 0.224 175.443 175.328 -0.180 0.000 1.136 119 H CA -0.725 55.158 56.048 -0.274 0.000 1.178 119 H CB 1.353 30.714 29.762 -0.668 0.000 1.718 119 H HN 0.240 nan 8.280 nan 0.000 0.540 120 R N 1.724 122.135 120.500 -0.147 0.000 2.404 120 R HA 0.340 4.679 4.340 -0.002 0.000 0.291 120 R C -0.867 175.304 176.300 -0.215 0.000 1.025 120 R CA -0.425 55.549 56.100 -0.210 0.000 0.991 120 R CB 0.950 30.895 30.300 -0.591 0.000 1.053 120 R HN 0.455 nan 8.270 nan 0.000 0.479 121 Y N 0.135 120.441 120.300 0.010 0.000 2.429 121 Y HA 0.448 4.997 4.550 -0.002 0.000 0.342 121 Y C 0.296 176.286 175.900 0.150 0.000 1.004 121 Y CA -0.773 57.409 58.100 0.138 0.000 1.075 121 Y CB 2.084 40.590 38.460 0.077 0.000 1.214 121 Y HN 0.633 nan 8.280 nan 0.000 0.455 122 A N 1.730 124.771 122.820 0.368 0.000 2.302 122 A HA 0.604 4.923 4.320 -0.002 0.000 0.285 122 A C 0.173 177.819 177.584 0.104 0.000 1.105 122 A CA -0.398 51.792 52.037 0.254 0.000 0.816 122 A CB 0.164 19.254 19.000 0.151 0.000 1.067 122 A HN 0.784 nan 8.150 nan 0.000 0.489 123 S N 0.401 116.112 115.700 0.018 0.000 2.652 123 S HA 0.809 5.277 4.470 -0.002 0.000 0.267 123 S C 0.740 175.321 174.600 -0.032 0.000 1.201 123 S CA 0.175 58.360 58.200 -0.025 0.000 0.996 123 S CB 0.589 63.742 63.200 -0.078 0.000 1.054 123 S HN 2.694 nan 8.310 nan 0.000 0.561 124 G N -0.169 108.618 108.800 -0.023 0.000 2.472 124 G HA2 0.063 4.022 3.960 -0.002 0.000 0.205 124 G HA3 0.063 4.022 3.960 -0.002 0.000 0.205 124 G C -0.723 174.173 174.900 -0.005 0.000 1.270 124 G CA -0.165 44.926 45.100 -0.014 0.000 0.974 124 G HN 1.216 nan 8.290 nan 0.000 0.542 125 M N 0.651 120.248 119.600 -0.006 0.000 2.113 125 M HA 0.687 5.166 4.480 -0.002 0.000 0.352 125 M C -0.425 175.871 176.300 -0.007 0.000 1.170 125 M CA -0.546 54.750 55.300 -0.006 0.000 1.053 125 M CB 1.478 34.077 32.600 -0.002 0.000 1.601 125 M HN 0.746 nan 8.290 nan 0.000 0.459 126 V N 7.566 127.473 119.914 -0.012 0.000 2.350 126 V HA 0.466 4.584 4.120 -0.002 0.000 0.285 126 V C -0.232 175.851 176.094 -0.019 0.000 1.014 126 V CA -0.560 61.732 62.300 -0.014 0.000 0.831 126 V CB 1.110 32.920 31.823 -0.022 0.000 1.000 126 V HN 0.796 nan 8.190 nan 0.000 0.433 127 I N 5.179 125.745 120.570 -0.006 0.000 2.336 127 I HA 0.397 4.566 4.170 -0.002 0.000 0.292 127 I C -0.411 175.707 176.117 0.001 0.000 0.991 127 I CA -0.630 60.672 61.300 0.003 0.000 1.227 127 I CB 1.928 39.941 38.000 0.022 0.000 1.366 127 I HN 0.270 nan 8.210 nan 0.000 0.466 128 V N 6.007 125.914 119.914 -0.012 0.000 2.347 128 V HA 0.503 4.622 4.120 -0.002 0.000 0.280 128 V C 0.102 176.236 176.094 0.067 0.000 1.021 128 V CA -0.036 62.255 62.300 -0.015 0.000 0.847 128 V CB 1.336 33.074 31.823 -0.142 0.000 0.990 128 V HN 0.882 nan 8.190 nan 0.000 0.444 129 T N 2.762 117.404 114.554 0.147 0.000 2.626 129 T HA 0.864 5.213 4.350 -0.002 0.000 0.299 129 T C -0.283 174.535 174.700 0.196 0.000 1.181 129 T CA 0.472 62.665 62.100 0.154 0.000 1.053 129 T CB 1.588 70.512 68.868 0.093 0.000 1.566 129 T HN 1.600 nan 8.240 nan 0.000 0.486 130 G N 0.954 109.825 108.800 0.118 0.000 2.343 130 G HA2 0.108 4.067 3.960 -0.002 0.000 0.465 130 G HA3 0.108 4.067 3.960 -0.002 0.000 0.465 130 G C -0.795 174.128 174.900 0.038 0.000 1.282 130 G CA -0.200 44.941 45.100 0.069 0.000 0.996 130 G HN 0.815 nan 8.290 nan 0.000 0.521 131 K N 0.948 121.343 120.400 -0.008 0.000 2.149 131 K HA 0.164 4.483 4.320 -0.002 0.000 0.244 131 K C 1.410 178.011 176.600 0.002 0.000 1.369 131 K CA 0.887 57.163 56.287 -0.018 0.000 1.368 131 K CB -1.139 31.328 32.500 -0.055 0.000 0.757 131 K HN 1.737 nan 8.250 nan 0.000 0.494 132 G N 3.405 112.218 108.800 0.021 0.000 3.291 132 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.224 132 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.224 132 G C 0.310 175.230 174.900 0.034 0.000 1.178 132 G CA 0.614 45.733 45.100 0.032 0.000 0.862 132 G HN 1.115 nan 8.290 nan 0.000 0.546 133 N N -1.615 117.111 118.700 0.045 0.000 2.678 133 N HA -0.307 4.432 4.740 -0.002 0.000 0.250 133 N C 1.367 176.916 175.510 0.065 0.000 1.136 133 N CA 0.741 53.818 53.050 0.045 0.000 0.757 133 N CB -0.734 37.766 38.487 0.023 0.000 1.135 133 N HN 0.891 nan 8.380 nan 0.000 0.565 134 S N -0.982 114.772 115.700 0.090 0.000 2.136 134 S HA 0.314 4.783 4.470 -0.002 0.000 0.205 134 S C 1.100 175.826 174.600 0.209 0.000 1.346 134 S CA 0.346 58.617 58.200 0.118 0.000 1.084 134 S CB 0.069 63.314 63.200 0.075 0.000 0.767 134 S HN 0.335 nan 8.310 nan 0.000 0.423 135 G N -0.130 108.886 108.800 0.359 0.000 4.829 135 G HA2 0.393 4.352 3.960 -0.002 0.000 0.320 135 G HA3 0.393 4.352 3.960 -0.002 0.000 0.320 135 G C 0.288 175.413 174.900 0.375 0.000 1.445 135 G CA -0.668 44.670 45.100 0.397 0.000 1.151 135 G HN 0.547 nan 8.290 nan 0.000 0.572 136 K N -0.270 120.298 120.400 0.280 0.000 2.103 136 K HA -0.053 4.266 4.320 -0.002 0.000 0.204 136 K C 2.489 179.096 176.600 0.013 0.000 1.052 136 K CA 1.339 57.688 56.287 0.104 0.000 0.945 136 K CB 0.067 32.644 32.500 0.129 0.000 0.722 136 K HN 0.242 nan 8.250 nan 0.000 0.443 137 T N 1.543 116.155 114.554 0.097 0.000 2.708 137 T HA -0.063 4.285 4.350 -0.002 0.000 0.266 137 T C -1.101 173.706 174.700 0.178 0.000 1.037 137 T CA 1.183 63.365 62.100 0.137 0.000 1.146 137 T CB -0.689 68.287 68.868 0.180 0.000 0.865 137 T HN 0.097 nan 8.240 nan 0.000 0.435 138 P HA 0.008 nan 4.420 nan 0.000 0.219 138 P C 1.662 178.954 177.300 -0.013 0.000 1.150 138 P CA 0.466 63.657 63.100 0.151 0.000 0.814 138 P CB -0.098 31.770 31.700 0.279 0.000 0.787 139 L N 0.449 121.584 121.223 -0.147 0.000 2.056 139 L HA -0.088 4.251 4.340 -0.002 0.000 0.207 139 L C 2.102 178.748 176.870 -0.375 0.000 1.078 139 L CA 2.075 56.678 54.840 -0.394 0.000 0.749 139 L CB -1.144 40.411 42.059 -0.840 0.000 0.901 139 L HN -0.057 nan 8.230 nan 0.000 0.433 140 V N -2.744 116.981 119.914 -0.316 0.000 2.407 140 V HA -0.254 3.865 4.120 -0.002 0.000 0.248 140 V C 2.518 178.347 176.094 -0.442 0.000 1.055 140 V CA 1.489 63.574 62.300 -0.357 0.000 1.049 140 V CB -1.202 30.437 31.823 -0.307 0.000 0.662 140 V HN 0.452 nan 8.190 nan 0.000 0.455 141 H N 0.946 119.869 119.070 -0.244 0.000 2.395 141 H HA 0.143 4.698 4.556 -0.002 0.000 0.299 141 H C 2.525 177.612 175.328 -0.403 0.000 1.070 141 H CA 1.868 57.745 56.048 -0.285 0.000 1.356 141 H CB -0.191 29.538 29.762 -0.055 0.000 1.401 141 H HN 0.584 nan 8.280 nan 0.000 0.524 142 A N 1.002 123.697 122.820 -0.207 0.000 1.898 142 A HA -0.085 4.234 4.320 -0.002 0.000 0.216 142 A C 2.665 179.998 177.584 -0.417 0.000 1.181 142 A CA 0.776 52.655 52.037 -0.263 0.000 0.620 142 A CB -0.812 18.050 19.000 -0.229 0.000 0.819 142 A HN 0.271 nan 8.150 nan 0.000 0.442 143 L N -0.718 120.233 121.223 -0.455 0.000 2.046 143 L HA -0.132 4.207 4.340 -0.002 0.000 0.208 143 L C 2.785 179.296 176.870 -0.598 0.000 1.077 143 L CA 1.068 55.595 54.840 -0.522 0.000 0.747 143 L CB -0.631 41.157 42.059 -0.451 0.000 0.896 143 L HN 0.511 nan 8.230 nan 0.000 0.432 144 G N -0.892 107.476 108.800 -0.721 0.000 2.446 144 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.217 144 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.217 144 G C 1.490 175.875 174.900 -0.859 0.000 1.168 144 G CA 0.587 45.094 45.100 -0.988 0.000 0.771 144 G HN 0.288 nan 8.290 nan 0.000 0.551 145 E N 1.142 120.876 120.200 -0.778 0.000 2.051 145 E HA -0.089 4.260 4.350 -0.002 0.000 0.192 145 E C 2.862 179.268 176.600 -0.324 0.000 0.991 145 E CA 1.250 57.486 56.400 -0.274 0.000 0.799 145 E CB -0.437 29.192 29.700 -0.119 0.000 0.748 145 E HN 0.263 nan 8.360 nan 0.000 0.449 146 A N 1.375 123.871 122.820 -0.541 0.000 1.877 146 A HA -0.139 4.180 4.320 -0.002 0.000 0.216 146 A C 2.461 179.653 177.584 -0.653 0.000 1.186 146 A CA 1.465 52.990 52.037 -0.853 0.000 0.620 146 A CB -0.733 17.333 19.000 -1.557 0.000 0.822 146 A HN 0.320 nan 8.150 nan 0.000 0.443 147 L N -0.842 120.050 121.223 -0.552 0.000 2.313 147 L HA -0.015 4.324 4.340 -0.002 0.000 0.214 147 L C 2.678 179.415 176.870 -0.222 0.000 1.119 147 L CA 0.652 55.271 54.840 -0.367 0.000 0.809 147 L CB -0.730 41.102 42.059 -0.379 0.000 0.933 147 L HN 0.494 nan 8.230 nan 0.000 0.449 148 G N -0.253 108.427 108.800 -0.200 0.000 2.408 148 G HA2 0.096 4.055 3.960 -0.002 0.000 0.217 148 G HA3 0.096 4.055 3.960 -0.002 0.000 0.217 148 G C 1.304 176.164 174.900 -0.066 0.000 1.150 148 G CA 0.815 45.862 45.100 -0.087 0.000 0.776 148 G HN 0.503 nan 8.290 nan 0.000 0.542 149 G N 0.632 109.382 108.800 -0.083 0.000 2.677 149 G HA2 -0.415 3.544 3.960 -0.002 0.000 0.321 149 G HA3 -0.415 3.544 3.960 -0.002 0.000 0.321 149 G C 1.268 176.167 174.900 -0.003 0.000 1.181 149 G CA 1.032 46.113 45.100 -0.031 0.000 0.965 149 G HN 0.527 nan 8.290 nan 0.000 0.548 150 K N 1.468 121.872 120.400 0.006 0.000 2.365 150 K HA 0.141 4.460 4.320 -0.002 0.000 0.197 150 K C 0.100 176.709 176.600 0.014 0.000 1.042 150 K CA 0.793 57.089 56.287 0.015 0.000 0.987 150 K CB 0.081 32.593 32.500 0.020 0.000 0.779 150 K HN 0.475 nan 8.250 nan 0.000 0.484 151 D N 1.048 121.453 120.400 0.008 0.000 2.326 151 D HA 0.178 4.817 4.640 -0.002 0.000 0.251 151 D C -0.278 176.030 176.300 0.013 0.000 1.023 151 D CA -0.349 53.660 54.000 0.013 0.000 0.966 151 D CB 1.276 42.082 40.800 0.011 0.000 1.156 151 D HN -0.164 nan 8.370 nan 0.000 0.494 152 K N 0.403 120.801 120.400 -0.003 0.000 2.185 152 K HA 0.247 4.566 4.320 -0.002 0.000 0.271 152 K C -0.375 176.190 176.600 -0.057 0.000 1.013 152 K CA -0.565 55.688 56.287 -0.056 0.000 0.943 152 K CB 0.723 33.145 32.500 -0.130 0.000 0.998 152 K HN 0.406 nan 8.250 nan 0.000 0.468 153 Y N -0.838 119.382 120.300 -0.133 0.000 2.419 153 Y HA 0.630 5.179 4.550 -0.002 0.000 0.328 153 Y C -0.365 175.405 175.900 -0.217 0.000 1.162 153 Y CA -1.439 56.561 58.100 -0.167 0.000 1.174 153 Y CB 0.808 39.175 38.460 -0.154 0.000 1.228 153 Y HN 0.500 nan 8.280 nan 0.000 0.473 154 A N 1.658 124.364 122.820 -0.190 0.000 2.304 154 A HA 0.690 5.009 4.320 -0.002 0.000 0.301 154 A C -0.536 176.994 177.584 -0.090 0.000 1.132 154 A CA -0.609 51.247 52.037 -0.301 0.000 0.819 154 A CB 0.316 19.106 19.000 -0.351 0.000 1.094 154 A HN 0.816 nan 8.150 nan 0.000 0.492 155 T N 1.792 116.275 114.554 -0.119 0.000 2.809 155 T HA 0.473 4.822 4.350 -0.002 0.000 0.284 155 T C -0.713 173.966 174.700 -0.036 0.000 0.992 155 T CA -0.254 61.838 62.100 -0.013 0.000 0.957 155 T CB 1.081 69.980 68.868 0.053 0.000 0.942 155 T HN 0.405 nan 8.240 nan 0.000 0.439 156 V N 5.114 125.026 119.914 -0.004 0.000 2.350 156 V HA 0.450 4.568 4.120 -0.002 0.000 0.276 156 V C 0.296 176.426 176.094 0.061 0.000 1.028 156 V CA -0.768 61.545 62.300 0.023 0.000 0.860 156 V CB 1.029 32.879 31.823 0.046 0.000 0.990 156 V HN 0.692 nan 8.190 nan 0.000 0.453 157 R N 4.172 124.650 120.500 -0.036 0.000 2.407 157 R HA 0.703 5.042 4.340 -0.002 0.000 0.303 157 R C -1.262 175.076 176.300 0.064 0.000 0.981 157 R CA -0.457 55.515 56.100 -0.213 0.000 0.905 157 R CB 1.896 31.668 30.300 -0.880 0.000 1.099 157 R HN 0.594 nan 8.270 nan 0.000 0.459 158 F N -0.061 119.907 119.950 0.030 0.000 2.650 158 F HA 0.367 4.893 4.527 -0.001 0.000 0.310 158 F C 0.244 176.107 175.800 0.105 0.000 1.112 158 F CA -0.218 57.792 58.000 0.017 0.000 0.986 158 F CB 1.903 40.665 39.000 -0.398 0.000 1.285 158 F HN 0.697 nan 8.300 nan 0.000 0.440 159 G N 3.430 111.738 108.800 -0.820 0.000 2.323 159 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.292 159 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.292 159 G C -0.581 174.121 174.900 -0.331 0.000 1.040 159 G CA 0.504 45.156 45.100 -0.747 0.000 0.942 159 G HN 0.586 nan 8.290 nan 0.000 0.506 160 E N -0.511 119.536 120.200 -0.255 0.000 2.293 160 E HA 0.367 4.716 4.350 -0.002 0.000 0.270 160 E C -2.407 173.962 176.600 -0.385 0.000 0.879 160 E CA -1.962 54.194 56.400 -0.407 0.000 0.756 160 E CB 2.401 31.647 29.700 -0.756 0.000 1.208 160 E HN 0.070 nan 8.360 nan 0.000 0.428 161 P HA 0.237 nan 4.420 nan 0.000 0.218 161 P C -0.487 176.696 177.300 -0.196 0.000 1.793 161 P CA 0.156 63.145 63.100 -0.185 0.000 0.941 161 P CB -0.023 31.599 31.700 -0.130 0.000 1.919 162 L N 0.023 121.081 121.223 -0.275 0.000 2.333 162 L HA 0.410 4.749 4.340 -0.002 0.000 0.263 162 L C 0.828 177.703 176.870 0.008 0.000 1.014 162 L CA -1.155 53.573 54.840 -0.187 0.000 0.820 162 L CB 2.091 43.935 42.059 -0.357 0.000 1.352 162 L HN 0.001 nan 8.230 nan 0.000 0.421 163 S N -0.075 115.663 115.700 0.063 0.000 2.558 163 S HA 0.285 4.754 4.470 -0.002 0.000 0.288 163 S C 1.123 175.837 174.600 0.189 0.000 1.318 163 S CA 0.213 58.474 58.200 0.101 0.000 1.056 163 S CB 0.910 64.147 63.200 0.061 0.000 0.853 163 S HN 1.159 nan 8.310 nan 0.000 0.505 164 G N 1.187 110.068 108.800 0.135 0.000 2.196 164 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.268 164 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.268 164 G C -0.114 174.861 174.900 0.125 0.000 0.975 164 G CA 0.571 45.735 45.100 0.108 0.000 0.648 164 G HN 0.859 nan 8.290 nan 0.000 0.538 165 Y N 1.066 121.380 120.300 0.023 0.000 2.436 165 Y HA 0.356 4.905 4.550 -0.002 0.000 0.343 165 Y C 0.978 176.905 175.900 0.045 0.000 1.008 165 Y CA -0.271 57.848 58.100 0.032 0.000 1.241 165 Y CB 0.577 39.034 38.460 -0.005 0.000 1.153 165 Y HN 0.316 nan 8.280 nan 0.000 0.521 166 N N 1.331 120.133 118.700 0.171 0.000 2.492 166 N HA -0.024 4.715 4.740 -0.002 0.000 0.260 166 N C 0.528 176.189 175.510 0.252 0.000 1.215 166 N CA 0.632 53.805 53.050 0.206 0.000 0.923 166 N CB 0.783 39.406 38.487 0.226 0.000 1.092 166 N HN 0.677 nan 8.380 nan 0.000 0.448 167 T N -1.727 112.951 114.554 0.207 0.000 3.111 167 T HA 0.148 4.496 4.350 -0.002 0.000 0.284 167 T C -0.193 174.711 174.700 0.340 0.000 0.983 167 T CA -0.537 61.630 62.100 0.110 0.000 0.900 167 T CB -0.182 68.683 68.868 -0.004 0.000 1.132 167 T HN 0.462 nan 8.240 nan 0.000 0.531 168 D N 0.743 121.381 120.400 0.396 0.000 2.274 168 D HA 0.226 4.865 4.640 -0.002 0.000 0.239 168 D C 0.346 176.896 176.300 0.417 0.000 1.104 168 D CA -0.783 53.434 54.000 0.361 0.000 0.840 168 D CB 1.053 41.988 40.800 0.225 0.000 1.100 168 D HN 0.069 nan 8.370 nan 0.000 0.477 169 F N 4.797 124.917 119.950 0.284 0.000 2.202 169 F HA -0.218 4.308 4.527 -0.002 0.000 0.301 169 F C 1.639 177.499 175.800 0.100 0.000 1.082 169 F CA 1.338 59.412 58.000 0.123 0.000 1.313 169 F CB 0.169 39.265 39.000 0.159 0.000 1.024 169 F HN 0.371 nan 8.300 nan 0.000 0.495 170 N N -0.036 118.801 118.700 0.229 0.000 2.331 170 N HA -0.107 4.632 4.740 -0.002 0.000 0.180 170 N C 2.011 177.526 175.510 0.008 0.000 1.019 170 N CA 1.303 54.422 53.050 0.116 0.000 0.881 170 N CB -0.484 38.111 38.487 0.179 0.000 0.972 170 N HN 0.243 nan 8.380 nan 0.000 0.435 171 V N 0.904 120.845 119.914 0.045 0.000 2.453 171 V HA -0.145 3.974 4.120 -0.002 0.000 0.247 171 V C 1.954 178.022 176.094 -0.044 0.000 1.048 171 V CA 0.892 63.209 62.300 0.029 0.000 1.049 171 V CB -0.597 31.278 31.823 0.087 0.000 0.672 171 V HN 0.123 nan 8.190 nan 0.000 0.457 172 F N 1.843 121.599 119.950 -0.324 0.000 2.069 172 F HA -0.219 4.308 4.527 -0.001 0.000 0.298 172 F C 2.363 177.854 175.800 -0.515 0.000 1.113 172 F CA 2.318 59.988 58.000 -0.550 0.000 1.214 172 F CB -0.696 37.585 39.000 -1.198 0.000 0.978 172 F HN 0.108 nan 8.300 nan 0.000 0.474 173 V N -1.600 117.876 119.914 -0.730 0.000 2.490 173 V HA -0.235 3.884 4.120 -0.002 0.000 0.250 173 V C 2.241 178.078 176.094 -0.430 0.000 1.061 173 V CA 2.298 64.191 62.300 -0.678 0.000 1.064 173 V CB -1.068 30.492 31.823 -0.438 0.000 0.670 173 V HN 0.462 nan 8.190 nan 0.000 0.461 174 D N 0.543 120.803 120.400 -0.233 0.000 2.144 174 D HA -0.217 4.422 4.640 -0.002 0.000 0.199 174 D C 1.781 177.929 176.300 -0.254 0.000 0.984 174 D CA 1.809 55.752 54.000 -0.094 0.000 0.834 174 D CB -0.083 40.741 40.800 0.040 0.000 0.955 174 D HN 0.524 nan 8.370 nan 0.000 0.465 175 D N 0.286 120.525 120.400 -0.268 0.000 2.117 175 D HA -0.109 4.530 4.640 -0.002 0.000 0.198 175 D C 2.208 178.306 176.300 -0.336 0.000 0.982 175 D CA 0.327 54.179 54.000 -0.245 0.000 0.828 175 D CB -0.076 40.620 40.800 -0.173 0.000 0.967 175 D HN 0.299 nan 8.370 nan 0.000 0.464 176 I N 1.294 121.553 120.570 -0.517 0.000 2.252 176 I HA -0.169 4.000 4.170 -0.002 0.000 0.245 176 I C 2.504 178.371 176.117 -0.418 0.000 1.102 176 I CA 0.636 61.641 61.300 -0.492 0.000 1.385 176 I CB -1.425 36.172 38.000 -0.672 0.000 1.064 176 I HN -0.127 nan 8.210 nan 0.000 0.414 177 A N 1.184 123.676 122.820 -0.546 0.000 1.865 177 A HA -0.260 4.059 4.320 -0.002 0.000 0.217 177 A C 2.577 179.831 177.584 -0.549 0.000 1.191 177 A CA 2.101 53.725 52.037 -0.688 0.000 0.623 177 A CB -0.781 17.451 19.000 -1.280 0.000 0.826 177 A HN 0.402 nan 8.150 nan 0.000 0.444 178 R N -0.322 119.883 120.500 -0.492 0.000 2.091 178 R HA -0.112 4.227 4.340 -0.002 0.000 0.238 178 R C 2.259 178.493 176.300 -0.110 0.000 1.136 178 R CA 1.655 57.596 56.100 -0.265 0.000 0.959 178 R CB -0.486 29.714 30.300 -0.168 0.000 0.856 178 R HN 0.417 nan 8.270 nan 0.000 0.437 179 A N 1.088 123.855 122.820 -0.088 0.000 1.877 179 A HA -0.173 4.146 4.320 -0.002 0.000 0.216 179 A C 2.257 179.890 177.584 0.082 0.000 1.186 179 A CA 1.787 53.855 52.037 0.053 0.000 0.620 179 A CB -0.493 18.495 19.000 -0.020 0.000 0.822 179 A HN 0.417 nan 8.150 nan 0.000 0.443 180 M N -0.844 118.761 119.600 0.008 0.000 2.296 180 M HA -0.008 4.471 4.480 -0.002 0.000 0.265 180 M C 1.789 178.221 176.300 0.221 0.000 1.064 180 M CA 0.975 56.350 55.300 0.124 0.000 1.109 180 M CB -0.324 32.326 32.600 0.083 0.000 1.396 180 M HN 0.332 nan 8.290 nan 0.000 0.430 181 L N -0.647 120.636 121.223 0.101 0.000 2.418 181 L HA -0.114 4.225 4.340 -0.002 0.000 0.218 181 L C 1.770 178.657 176.870 0.028 0.000 1.125 181 L CA 0.930 55.840 54.840 0.116 0.000 0.835 181 L CB -0.057 42.010 42.059 0.013 0.000 0.953 181 L HN 0.374 nan 8.230 nan 0.000 0.454 182 Q N -2.187 117.594 119.800 -0.032 0.000 2.140 182 Q HA 0.232 4.571 4.340 -0.002 0.000 0.227 182 Q C -0.492 175.190 176.000 -0.529 0.000 0.798 182 Q CA -0.022 55.618 55.803 -0.271 0.000 0.987 182 Q CB 1.271 29.762 28.738 -0.411 0.000 1.161 182 Q HN 0.389 nan 8.270 nan 0.000 0.480 183 H N -0.756 118.453 119.070 0.232 0.000 2.930 183 H HA 0.265 4.820 4.556 -0.001 0.000 0.371 183 H C -0.060 175.191 175.328 -0.129 0.000 1.169 183 H CA -0.477 55.632 56.048 0.101 0.000 1.157 183 H CB 1.915 31.677 29.762 -0.000 0.000 1.789 183 H HN -0.046 nan 8.280 nan 0.000 0.547 184 R N 1.312 121.457 120.500 -0.592 0.000 2.119 184 R HA 0.101 4.440 4.340 -0.002 0.000 0.222 184 R C -0.335 175.748 176.300 -0.362 0.000 1.088 184 R CA 0.691 56.167 56.100 -1.041 0.000 0.984 184 R CB 0.457 29.923 30.300 -1.390 0.000 0.884 184 R HN 0.226 nan 8.270 nan 0.000 0.447 185 V N 2.362 122.165 119.914 -0.186 0.000 2.407 185 V HA 0.390 4.509 4.120 -0.002 0.000 0.291 185 V C -0.503 175.578 176.094 -0.022 0.000 1.018 185 V CA -0.627 61.610 62.300 -0.104 0.000 0.842 185 V CB 1.659 33.422 31.823 -0.100 0.000 0.996 185 V HN 0.108 nan 8.190 nan 0.000 0.426 186 I N 4.725 125.274 120.570 -0.035 0.000 2.545 186 I HA 0.597 4.766 4.170 -0.002 0.000 0.292 186 I C -0.722 175.371 176.117 -0.039 0.000 1.040 186 I CA -0.962 60.330 61.300 -0.012 0.000 1.068 186 I CB 2.418 40.409 38.000 -0.015 0.000 1.251 186 I HN 0.253 nan 8.210 nan 0.000 0.424 187 V N 6.792 126.700 119.914 -0.010 0.000 2.495 187 V HA 0.488 4.607 4.120 -0.002 0.000 0.298 187 V C -0.249 175.831 176.094 -0.024 0.000 1.031 187 V CA -0.470 61.787 62.300 -0.071 0.000 0.871 187 V CB 2.229 33.968 31.823 -0.141 0.000 0.988 187 V HN 0.468 nan 8.190 nan 0.000 0.432 188 I N 3.731 124.298 120.570 -0.005 0.000 2.382 188 I HA 0.338 4.507 4.170 -0.002 0.000 0.285 188 I C -0.644 175.529 176.117 0.093 0.000 1.007 188 I CA -0.359 61.000 61.300 0.098 0.000 1.142 188 I CB 1.632 39.734 38.000 0.170 0.000 1.289 188 I HN 0.508 nan 8.210 nan 0.000 0.453 189 D N 5.838 126.315 120.400 0.127 0.000 2.411 189 D HA 0.216 4.855 4.640 -0.002 0.000 0.225 189 D C -0.317 176.109 176.300 0.210 0.000 1.156 189 D CA 0.685 54.781 54.000 0.160 0.000 0.874 189 D CB 0.837 41.785 40.800 0.246 0.000 1.034 189 D HN 0.535 nan 8.370 nan 0.000 0.502 190 S N 2.906 118.691 115.700 0.142 0.000 2.862 190 S HA -0.168 4.301 4.470 -0.002 0.000 0.843 190 S C 0.193 174.865 174.600 0.120 0.000 0.808 190 S CA -0.549 57.715 58.200 0.106 0.000 1.515 190 S CB -0.671 62.570 63.200 0.068 0.000 1.082 190 S HN 0.444 nan 8.310 nan 0.000 0.447 191 L N 5.483 126.772 121.223 0.111 0.000 2.640 191 L HA 0.334 4.673 4.340 -0.002 0.000 0.230 191 L C 2.042 178.977 176.870 0.109 0.000 1.123 191 L CA 1.328 56.251 54.840 0.139 0.000 0.900 191 L CB -0.411 41.729 42.059 0.134 0.000 1.146 191 L HN 0.793 nan 8.230 nan 0.000 0.484 192 K N 0.287 120.720 120.400 0.056 0.000 2.071 192 K HA -0.273 4.046 4.320 -0.002 0.000 0.217 192 K C 1.111 177.719 176.600 0.013 0.000 1.054 192 K CA 2.302 58.599 56.287 0.017 0.000 0.937 192 K CB 0.014 32.497 32.500 -0.028 0.000 0.719 192 K HN 0.257 nan 8.250 nan 0.000 0.454 193 N N 0.218 118.905 118.700 -0.022 0.000 2.398 193 N HA -0.039 4.700 4.740 -0.002 0.000 0.188 193 N C 1.148 176.776 175.510 0.196 0.000 1.122 193 N CA 0.798 53.848 53.050 -0.000 0.000 0.866 193 N CB 0.771 39.109 38.487 -0.248 0.000 0.970 193 N HN 0.351 nan 8.380 nan 0.000 0.462 194 V N -2.312 117.749 119.914 0.246 0.000 2.992 194 V HA 0.277 4.396 4.120 -0.002 0.000 0.250 194 V C 0.928 177.130 176.094 0.180 0.000 1.090 194 V CA 0.428 62.903 62.300 0.292 0.000 1.101 194 V CB 0.012 32.038 31.823 0.337 0.000 0.743 194 V HN -0.054 nan 8.190 nan 0.000 0.468 208 S N 4.588 120.249 115.700 -0.066 0.000 2.589 208 S HA 0.340 4.809 4.470 -0.002 0.000 0.265 208 S C 0.972 175.539 174.600 -0.055 0.000 1.342 208 S CA -0.328 57.809 58.200 -0.106 0.000 1.005 208 S CB 1.367 64.430 63.200 -0.227 0.000 0.909 208 S HN 0.734 nan 8.310 nan 0.000 0.555 209 R N 1.026 121.505 120.500 -0.036 0.000 2.075 209 R HA -0.012 4.326 4.340 -0.002 0.000 0.232 209 R C 2.587 178.933 176.300 0.078 0.000 1.126 209 R CA 1.286 57.419 56.100 0.055 0.000 0.963 209 R CB -1.125 29.198 30.300 0.040 0.000 0.858 209 R HN 0.873 nan 8.270 nan 0.000 0.435 210 G N 0.674 109.448 108.800 -0.043 0.000 2.418 210 G HA2 -0.273 3.685 3.960 -0.002 0.000 0.217 210 G HA3 -0.273 3.685 3.960 -0.002 0.000 0.217 210 G C 1.533 176.449 174.900 0.026 0.000 1.158 210 G CA 0.809 45.920 45.100 0.018 0.000 0.771 210 G HN 0.408 nan 8.290 nan 0.000 0.545 211 A N 0.263 122.874 122.820 -0.348 0.000 1.902 211 A HA 0.072 4.391 4.320 -0.002 0.000 0.217 211 A C 2.170 179.855 177.584 0.168 0.000 1.181 211 A CA 1.556 53.562 52.037 -0.051 0.000 0.623 211 A CB -0.528 18.381 19.000 -0.153 0.000 0.818 211 A HN 0.385 nan 8.150 nan 0.000 0.443 212 F N 1.283 121.239 119.950 0.009 0.000 2.186 212 F HA -0.126 4.400 4.527 -0.002 0.000 0.299 212 F C 1.576 177.416 175.800 0.067 0.000 1.090 212 F CA 1.797 59.820 58.000 0.038 0.000 1.307 212 F CB -0.153 38.855 39.000 0.014 0.000 1.019 212 F HN 0.231 nan 8.300 nan 0.000 0.489 213 D N 0.243 120.676 120.400 0.056 0.000 2.218 213 D HA -0.145 4.494 4.640 -0.002 0.000 0.204 213 D C 2.239 178.521 176.300 -0.032 0.000 0.976 213 D CA 0.855 54.848 54.000 -0.012 0.000 0.853 213 D CB -0.362 40.496 40.800 0.096 0.000 0.939 213 D HN 0.306 nan 8.370 nan 0.000 0.481 214 L N 0.562 121.822 121.223 0.063 0.000 2.023 214 L HA -0.103 4.236 4.340 -0.002 0.000 0.205 214 L C 2.026 178.895 176.870 -0.002 0.000 1.073 214 L CA 1.221 56.105 54.840 0.074 0.000 0.745 214 L CB -0.551 41.653 42.059 0.242 0.000 0.900 214 L HN -0.031 nan 8.230 nan 0.000 0.435 215 L N -0.714 120.494 121.223 -0.026 0.000 2.127 215 L HA -0.149 4.190 4.340 -0.002 0.000 0.211 215 L C 2.375 179.173 176.870 -0.121 0.000 1.089 215 L CA 1.622 56.430 54.840 -0.055 0.000 0.757 215 L CB -1.651 40.374 42.059 -0.057 0.000 0.899 215 L HN 0.337 nan 8.230 nan 0.000 0.434 216 S N -0.672 114.890 115.700 -0.230 0.000 2.527 216 S HA -0.046 4.423 4.470 -0.002 0.000 0.222 216 S C 1.054 175.592 174.600 -0.103 0.000 0.985 216 S CA 0.558 58.629 58.200 -0.214 0.000 0.921 216 S CB 0.158 63.134 63.200 -0.372 0.000 0.772 216 S HN 0.469 nan 8.310 nan 0.000 0.529 217 D N 0.438 120.792 120.400 -0.076 0.000 2.531 217 D HA 0.209 4.848 4.640 -0.002 0.000 0.263 217 D C 1.593 177.873 176.300 -0.034 0.000 1.057 217 D CA -0.171 53.804 54.000 -0.042 0.000 0.909 217 D CB -0.557 40.214 40.800 -0.048 0.000 1.236 217 D HN 0.170 nan 8.370 nan 0.000 0.494 218 I N 2.239 122.782 120.570 -0.045 0.000 2.113 218 I HA -0.250 3.919 4.170 -0.002 0.000 0.242 218 I C 2.124 178.237 176.117 -0.006 0.000 1.057 218 I CA 2.097 63.372 61.300 -0.042 0.000 1.314 218 I CB -0.550 37.427 38.000 -0.038 0.000 1.022 218 I HN 0.087 nan 8.210 nan 0.000 0.408 219 G N -0.682 108.118 108.800 -0.001 0.000 2.418 219 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.217 219 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.217 219 G C 1.712 176.632 174.900 0.034 0.000 1.158 219 G CA 0.857 45.964 45.100 0.010 0.000 0.771 219 G HN 0.656 nan 8.290 nan 0.000 0.545 220 A N 0.410 123.258 122.820 0.046 0.000 1.930 220 A HA 0.104 4.422 4.320 -0.002 0.000 0.217 220 A C 2.467 180.157 177.584 0.177 0.000 1.175 220 A CA 1.695 53.786 52.037 0.089 0.000 0.627 220 A CB -0.320 18.733 19.000 0.088 0.000 0.815 220 A HN 0.386 nan 8.150 nan 0.000 0.443 221 M N -0.463 119.239 119.600 0.169 0.000 2.067 221 M HA -0.144 4.335 4.480 -0.002 0.000 0.260 221 M C 2.580 179.154 176.300 0.457 0.000 1.069 221 M CA 1.578 57.074 55.300 0.327 0.000 1.117 221 M CB -0.449 32.137 32.600 -0.023 0.000 1.334 221 M HN 0.461 nan 8.290 nan 0.000 0.407 222 A N 0.417 123.367 122.820 0.218 0.000 1.877 222 A HA -0.098 4.221 4.320 -0.002 0.000 0.216 222 A C 2.381 180.033 177.584 0.114 0.000 1.186 222 A CA 2.075 54.215 52.037 0.172 0.000 0.620 222 A CB -1.139 17.906 19.000 0.074 0.000 0.822 222 A HN 0.510 nan 8.150 nan 0.000 0.443 223 A N -0.614 122.234 122.820 0.046 0.000 1.940 223 A HA -0.096 4.223 4.320 -0.002 0.000 0.219 223 A C 2.440 179.947 177.584 -0.130 0.000 1.176 223 A CA 2.194 54.182 52.037 -0.083 0.000 0.631 223 A CB -0.851 18.099 19.000 -0.082 0.000 0.814 223 A HN 0.469 nan 8.150 nan 0.000 0.446 224 S N -0.878 114.861 115.700 0.065 0.000 2.368 224 S HA -0.130 4.339 4.470 -0.002 0.000 0.224 224 S C 2.092 176.770 174.600 0.130 0.000 1.029 224 S CA 1.543 59.819 58.200 0.127 0.000 0.988 224 S CB -0.273 63.023 63.200 0.161 0.000 0.838 224 S HN 0.644 nan 8.310 nan 0.000 0.462 225 R N 1.053 121.591 120.500 0.064 0.000 2.090 225 R HA 0.051 4.389 4.340 -0.002 0.000 0.228 225 R C 1.354 177.813 176.300 0.266 0.000 1.110 225 R CA 1.503 57.621 56.100 0.031 0.000 0.973 225 R CB -0.596 29.830 30.300 0.209 0.000 0.869 225 R HN 0.432 nan 8.270 nan 0.000 0.440 226 G N -1.170 107.720 108.800 0.150 0.000 2.144 226 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.218 226 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.218 226 G C 0.222 175.252 174.900 0.217 0.000 0.988 226 G CA 0.106 45.276 45.100 0.117 0.000 0.659 226 G HN 0.621 nan 8.290 nan 0.000 0.522 227 C N -0.850 118.575 119.300 0.210 0.000 2.349 227 C HA 0.919 5.378 4.460 -0.002 0.000 0.361 227 C C 0.716 175.716 174.990 0.016 0.000 1.189 227 C CA -0.913 58.152 59.018 0.079 0.000 2.155 227 C CB 1.780 29.617 27.740 0.160 0.000 2.336 227 C HN 1.047 nan 8.230 nan 0.000 0.540 228 V N 2.103 121.993 119.914 -0.040 0.000 2.495 228 V HA 0.697 4.816 4.120 -0.002 0.000 0.298 228 V C -0.654 175.415 176.094 -0.042 0.000 1.031 228 V CA -0.255 62.023 62.300 -0.036 0.000 0.871 228 V CB 1.838 33.630 31.823 -0.052 0.000 0.988 228 V HN 0.913 nan 8.190 nan 0.000 0.432 229 V N 8.259 128.154 119.914 -0.031 0.000 2.334 229 V HA 0.484 4.603 4.120 -0.002 0.000 0.281 229 V C -0.061 176.004 176.094 -0.048 0.000 1.016 229 V CA -0.352 61.926 62.300 -0.037 0.000 0.832 229 V CB 1.392 33.201 31.823 -0.024 0.000 0.999 229 V HN 0.723 nan 8.190 nan 0.000 0.439 230 I N 4.828 125.351 120.570 -0.079 0.000 2.306 230 I HA 0.623 4.792 4.170 -0.002 0.000 0.288 230 I C 0.533 176.602 176.117 -0.080 0.000 1.036 230 I CA -0.131 61.106 61.300 -0.104 0.000 1.221 230 I CB 1.186 39.075 38.000 -0.185 0.000 1.385 230 I HN 0.633 nan 8.210 nan 0.000 0.472 231 A N 4.633 127.429 122.820 -0.039 0.000 2.304 231 A HA 0.591 4.910 4.320 -0.002 0.000 0.323 231 A C -0.046 177.537 177.584 -0.002 0.000 1.195 231 A CA -0.458 51.581 52.037 0.003 0.000 0.826 231 A CB 1.345 20.376 19.000 0.051 0.000 1.184 231 A HN 0.581 nan 8.150 nan 0.000 0.496 232 S N 1.220 116.927 115.700 0.010 0.000 2.545 232 S HA 0.520 4.988 4.470 -0.002 0.000 0.275 232 S C -0.732 173.898 174.600 0.051 0.000 1.299 232 S CA -0.239 57.972 58.200 0.018 0.000 1.048 232 S CB 0.308 63.525 63.200 0.028 0.000 0.938 232 S HN 1.204 nan 8.310 nan 0.000 0.496 233 L N 5.481 126.737 121.223 0.055 0.000 2.573 233 L HA 0.554 4.893 4.340 -0.002 0.000 0.260 233 L C -1.107 175.803 176.870 0.067 0.000 0.997 233 L CA -0.263 54.614 54.840 0.063 0.000 0.890 233 L CB 1.179 43.276 42.059 0.063 0.000 1.179 233 L HN 0.662 nan 8.230 nan 0.000 0.439 234 N N 5.600 124.336 118.700 0.059 0.000 2.434 234 N HA 0.504 5.243 4.740 -0.002 0.000 0.272 234 N C -2.373 173.163 175.510 0.044 0.000 1.040 234 N CA -1.510 51.575 53.050 0.057 0.000 0.956 234 N CB 1.385 39.900 38.487 0.048 0.000 1.108 234 N HN 0.382 nan 8.380 nan 0.000 0.481 235 P HA -0.013 nan 4.420 nan 0.000 0.252 235 P C 0.577 177.891 177.300 0.023 0.000 1.694 235 P CA 0.080 63.200 63.100 0.033 0.000 1.163 235 P CB 0.052 31.771 31.700 0.032 0.000 1.934 236 T N 1.258 115.823 114.554 0.019 0.000 2.802 236 T HA -0.120 4.229 4.350 -0.002 0.000 0.269 236 T C 1.023 175.727 174.700 0.007 0.000 1.062 236 T CA 1.396 63.501 62.100 0.008 0.000 1.133 236 T CB -0.213 68.656 68.868 0.003 0.000 0.852 236 T HN 0.332 nan 8.240 nan 0.000 0.485 237 S N 0.981 116.688 115.700 0.012 0.000 2.650 237 S HA 0.121 4.590 4.470 -0.002 0.000 0.251 237 S C 0.752 175.356 174.600 0.007 0.000 1.325 237 S CA -0.555 57.650 58.200 0.009 0.000 0.967 237 S CB -0.034 63.173 63.200 0.013 0.000 1.000 237 S HN 0.690 nan 8.310 nan 0.000 0.584 238 N N 0.447 119.150 118.700 0.005 0.000 2.250 238 N HA -0.001 4.738 4.740 -0.002 0.000 0.256 238 N C -0.184 175.329 175.510 0.004 0.000 1.302 238 N CA -0.059 52.993 53.050 0.003 0.000 0.894 238 N CB 0.051 38.539 38.487 0.002 0.000 1.067 238 N HN 0.565 nan 8.380 nan 0.000 0.487 239 D N -1.011 119.390 120.400 0.002 0.000 2.501 239 D HA 0.106 4.745 4.640 -0.002 0.000 0.226 239 D C -0.308 175.992 176.300 -0.001 0.000 1.198 239 D CA -0.131 53.869 54.000 0.000 0.000 0.830 239 D CB 0.051 40.850 40.800 -0.002 0.000 1.014 239 D HN 0.334 nan 8.370 nan 0.000 0.496 240 D N -0.176 120.224 120.400 0.001 0.000 2.158 240 D HA 0.027 4.666 4.640 -0.002 0.000 0.275 240 D C 0.535 176.835 176.300 0.001 0.000 1.170 240 D CA 0.206 54.207 54.000 0.000 0.000 1.007 240 D CB 0.631 41.432 40.800 0.002 0.000 1.144 240 D HN -0.250 nan 8.370 nan 0.000 0.509 241 K N 0.123 120.525 120.400 0.002 0.000 2.675 241 K HA 0.205 4.524 4.320 -0.002 0.000 0.213 241 K C 0.693 177.298 176.600 0.007 0.000 1.074 241 K CA -0.186 56.104 56.287 0.004 0.000 1.172 241 K CB -0.140 32.362 32.500 0.003 0.000 0.927 241 K HN 0.271 nan 8.250 nan 0.000 0.471 242 I N 0.262 120.837 120.570 0.009 0.000 3.030 242 I HA -0.147 4.022 4.170 -0.002 0.000 0.270 242 I C 1.918 178.045 176.117 0.016 0.000 1.211 242 I CA 0.511 61.819 61.300 0.013 0.000 1.479 242 I CB -0.215 37.792 38.000 0.012 0.000 1.105 242 I HN -0.029 nan 8.210 nan 0.000 0.447 243 V N -1.208 118.715 119.914 0.014 0.000 2.759 243 V HA -0.133 3.986 4.120 -0.002 0.000 0.256 243 V C 2.258 178.363 176.094 0.018 0.000 1.080 243 V CA 1.672 63.983 62.300 0.018 0.000 1.101 243 V CB -0.692 31.139 31.823 0.014 0.000 0.698 243 V HN 0.344 nan 8.190 nan 0.000 0.477 244 E N 0.780 120.988 120.200 0.014 0.000 2.152 244 E HA -0.085 4.264 4.350 -0.002 0.000 0.192 244 E C 1.767 178.377 176.600 0.017 0.000 0.983 244 E CA 1.249 57.657 56.400 0.013 0.000 0.818 244 E CB -0.401 29.305 29.700 0.009 0.000 0.758 244 E HN 0.536 nan 8.360 nan 0.000 0.467 245 L N -0.438 120.797 121.223 0.019 0.000 2.072 245 L HA -0.081 4.258 4.340 -0.002 0.000 0.205 245 L C 2.377 179.264 176.870 0.029 0.000 1.079 245 L CA 0.960 55.814 54.840 0.023 0.000 0.752 245 L CB -0.718 41.355 42.059 0.022 0.000 0.906 245 L HN 0.073 nan 8.230 nan 0.000 0.436 246 V N -0.323 119.609 119.914 0.030 0.000 2.307 246 V HA -0.304 3.815 4.120 -0.002 0.000 0.245 246 V C 2.546 178.662 176.094 0.036 0.000 1.045 246 V CA 1.844 64.166 62.300 0.037 0.000 1.024 246 V CB -0.634 31.212 31.823 0.038 0.000 0.651 246 V HN 0.486 nan 8.190 nan 0.000 0.449 247 K N -0.076 120.344 120.400 0.032 0.000 2.147 247 K HA -0.260 4.059 4.320 -0.002 0.000 0.205 247 K C 2.085 178.701 176.600 0.026 0.000 1.049 247 K CA 1.840 58.146 56.287 0.031 0.000 0.936 247 K CB -0.017 32.499 32.500 0.026 0.000 0.722 247 K HN 0.412 nan 8.250 nan 0.000 0.446 248 E N 0.359 120.574 120.200 0.025 0.000 2.015 248 E HA -0.101 4.248 4.350 -0.002 0.000 0.191 248 E C 1.793 178.409 176.600 0.027 0.000 0.991 248 E CA 1.564 57.977 56.400 0.023 0.000 0.802 248 E CB -0.278 29.436 29.700 0.023 0.000 0.759 248 E HN 0.415 nan 8.360 nan 0.000 0.447 249 A N 0.004 122.844 122.820 0.033 0.000 1.908 249 A HA -0.215 4.104 4.320 -0.002 0.000 0.218 249 A C 2.371 179.975 177.584 0.034 0.000 1.181 249 A CA 2.090 54.150 52.037 0.039 0.000 0.627 249 A CB -0.752 18.277 19.000 0.049 0.000 0.818 249 A HN 0.237 nan 8.150 nan 0.000 0.445 250 S N -0.945 114.775 115.700 0.033 0.000 2.356 250 S HA -0.159 4.310 4.470 -0.002 0.000 0.223 250 S C 2.081 176.693 174.600 0.020 0.000 1.032 250 S CA 1.247 59.465 58.200 0.030 0.000 1.005 250 S CB -0.355 62.866 63.200 0.035 0.000 0.867 250 S HN 0.644 nan 8.310 nan 0.000 0.449 251 R N 0.897 121.407 120.500 0.017 0.000 2.127 251 R HA -0.083 4.256 4.340 -0.002 0.000 0.238 251 R C 2.463 178.766 176.300 0.005 0.000 1.134 251 R CA 1.534 57.639 56.100 0.008 0.000 0.975 251 R CB -0.398 29.907 30.300 0.007 0.000 0.865 251 R HN 0.397 nan 8.270 nan 0.000 0.447 252 S N -0.074 115.633 115.700 0.011 0.000 2.414 252 S HA -0.030 4.439 4.470 -0.002 0.000 0.227 252 S C 0.905 175.509 174.600 0.006 0.000 1.022 252 S CA 1.059 59.265 58.200 0.011 0.000 0.958 252 S CB 0.043 63.255 63.200 0.020 0.000 0.797 252 S HN 0.416 nan 8.310 nan 0.000 0.493 253 N N 0.731 119.435 118.700 0.006 0.000 2.214 253 N HA 0.350 5.089 4.740 -0.002 0.000 0.214 253 N C -0.905 174.604 175.510 -0.003 0.000 1.132 253 N CA -0.062 52.987 53.050 -0.002 0.000 0.856 253 N CB 0.998 39.482 38.487 -0.005 0.000 1.020 253 N HN 0.096 nan 8.380 nan 0.000 0.509 254 S N -1.540 114.158 115.700 -0.003 0.000 2.607 254 S HA 0.346 4.815 4.470 -0.002 0.000 0.303 254 S C 0.913 175.503 174.600 -0.018 0.000 1.086 254 S CA -0.627 57.569 58.200 -0.006 0.000 0.995 254 S CB 1.891 65.091 63.200 -0.001 0.000 1.084 254 S HN 0.079 nan 8.310 nan 0.000 0.507 255 T N 1.434 115.975 114.554 -0.022 0.000 2.976 255 T HA 0.165 4.514 4.350 -0.002 0.000 0.257 255 T C 0.334 175.006 174.700 -0.046 0.000 1.051 255 T CA 0.597 62.673 62.100 -0.041 0.000 1.141 255 T CB 0.124 68.967 68.868 -0.041 0.000 0.881 255 T HN 0.447 nan 8.240 nan 0.000 0.461 256 S N 0.225 115.911 115.700 -0.024 0.000 2.541 256 S HA 0.660 5.129 4.470 -0.002 0.000 0.280 256 S C -1.423 173.172 174.600 -0.008 0.000 1.112 256 S CA -0.744 57.445 58.200 -0.018 0.000 0.925 256 S CB 2.234 65.443 63.200 0.015 0.000 1.067 256 S HN 0.230 nan 8.310 nan 0.000 0.479 257 L N 2.859 124.076 121.223 -0.011 0.000 2.346 257 L HA 0.777 5.116 4.340 -0.002 0.000 0.276 257 L C -1.558 175.317 176.870 0.008 0.000 1.006 257 L CA -0.727 54.115 54.840 0.003 0.000 0.817 257 L CB 1.627 43.689 42.059 0.005 0.000 1.272 257 L HN 0.459 nan 8.230 nan 0.000 0.421 258 V N 5.654 125.587 119.914 0.032 0.000 2.482 258 V HA 0.456 4.575 4.120 -0.002 0.000 0.295 258 V C -0.197 176.013 176.094 0.193 0.000 1.026 258 V CA -0.447 61.894 62.300 0.068 0.000 0.856 258 V CB 1.627 33.440 31.823 -0.016 0.000 1.001 258 V HN 0.595 nan 8.190 nan 0.000 0.424 259 I N 1.964 122.680 120.570 0.245 0.000 2.740 259 I HA 0.835 5.004 4.170 -0.002 0.000 0.303 259 I C 0.384 176.636 176.117 0.225 0.000 1.044 259 I CA -0.625 60.831 61.300 0.261 0.000 1.064 259 I CB 2.442 40.502 38.000 0.099 0.000 1.249 259 I HN 0.556 nan 8.210 nan 0.000 0.433 260 S N 2.509 118.170 115.700 -0.065 0.000 2.614 260 S HA 0.597 5.066 4.470 -0.002 0.000 0.265 260 S C 0.243 174.638 174.600 -0.341 0.000 1.303 260 S CA -0.039 57.767 58.200 -0.656 0.000 1.000 260 S CB 1.191 63.869 63.200 -0.870 0.000 0.935 260 S HN 0.915 nan 8.310 nan 0.000 0.551 261 T N -2.236 112.089 114.554 -0.383 0.000 2.807 261 T HA 0.488 4.837 4.350 -0.002 0.000 0.277 261 T C -0.074 174.510 174.700 -0.192 0.000 1.006 261 T CA -0.358 61.616 62.100 -0.209 0.000 1.006 261 T CB 0.684 69.462 68.868 -0.150 0.000 1.274 261 T HN 0.512 nan 8.240 nan 0.000 0.569 262 D N -0.251 120.077 120.400 -0.120 0.000 2.317 262 D HA 0.096 4.735 4.640 -0.002 0.000 0.211 262 D C 0.548 176.795 176.300 -0.088 0.000 0.966 262 D CA 0.087 54.031 54.000 -0.093 0.000 0.876 262 D CB -0.449 40.315 40.800 -0.060 0.000 0.927 262 D HN 0.324 nan 8.370 nan 0.000 0.519 263 V N 1.878 121.734 119.914 -0.097 0.000 2.432 263 V HA 0.090 4.209 4.120 -0.002 0.000 0.275 263 V C -0.001 176.034 176.094 -0.098 0.000 1.043 263 V CA -0.846 61.411 62.300 -0.072 0.000 0.925 263 V CB 1.075 32.870 31.823 -0.048 0.000 0.985 263 V HN -0.003 nan 8.190 nan 0.000 0.466 264 D N 3.971 124.337 120.400 -0.056 0.000 2.493 264 D HA 0.321 4.960 4.640 -0.002 0.000 0.240 264 D C 1.276 177.563 176.300 -0.022 0.000 1.142 264 D CA 1.729 55.705 54.000 -0.040 0.000 0.872 264 D CB 0.855 41.663 40.800 0.013 0.000 1.173 264 D HN 0.959 nan 8.370 nan 0.000 0.467 265 G N 2.381 111.159 108.800 -0.037 0.000 2.184 265 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.264 265 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.264 265 G C 0.368 175.297 174.900 0.050 0.000 0.975 265 G CA 0.497 45.622 45.100 0.042 0.000 0.642 265 G HN 0.601 nan 8.290 nan 0.000 0.536 266 E N -0.321 119.809 120.200 -0.116 0.000 2.175 266 E HA 0.551 4.899 4.350 -0.002 0.000 0.278 266 E C -0.500 175.957 176.600 -0.238 0.000 0.969 266 E CA -1.086 55.282 56.400 -0.053 0.000 0.796 266 E CB 0.666 30.343 29.700 -0.038 0.000 1.104 266 E HN 0.295 nan 8.360 nan 0.000 0.395 267 W N 1.959 123.246 121.300 -0.021 0.000 2.882 267 W HA 0.371 5.030 4.660 -0.002 0.000 0.345 267 W C -0.388 176.093 176.519 -0.063 0.000 1.125 267 W CA -0.658 56.665 57.345 -0.037 0.000 1.167 267 W CB 1.509 30.944 29.460 -0.042 0.000 1.431 267 W HN 0.409 nan 8.180 nan 0.000 0.543 268 Q N 0.962 120.862 119.800 0.166 0.000 2.337 268 Q HA 0.656 4.995 4.340 -0.002 0.000 0.266 268 Q C -1.481 174.495 176.000 -0.040 0.000 1.023 268 Q CA -0.642 55.170 55.803 0.015 0.000 0.829 268 Q CB 2.089 30.826 28.738 -0.002 0.000 1.306 268 Q HN 0.379 nan 8.270 nan 0.000 0.449 269 V N 4.844 124.621 119.914 -0.228 0.000 2.384 269 V HA 0.389 4.508 4.120 -0.002 0.000 0.287 269 V C -0.937 175.032 176.094 -0.209 0.000 1.020 269 V CA -0.724 61.410 62.300 -0.276 0.000 0.850 269 V CB 1.221 32.678 31.823 -0.610 0.000 0.987 269 V HN 0.623 nan 8.190 nan 0.000 0.436 270 L N 4.847 126.010 121.223 -0.100 0.000 2.298 270 L HA 0.630 4.969 4.340 -0.002 0.000 0.284 270 L C 0.341 177.169 176.870 -0.070 0.000 1.013 270 L CA 0.270 55.067 54.840 -0.072 0.000 0.824 270 L CB 1.818 43.851 42.059 -0.043 0.000 1.221 270 L HN 0.623 nan 8.230 nan 0.000 0.418 271 T N 2.674 117.174 114.554 -0.090 0.000 2.829 271 T HA 0.529 4.878 4.350 -0.002 0.000 0.280 271 T C 0.048 174.630 174.700 -0.198 0.000 0.999 271 T CA -0.754 61.265 62.100 -0.134 0.000 0.983 271 T CB 1.324 70.093 68.868 -0.165 0.000 0.968 271 T HN 0.326 nan 8.240 nan 0.000 0.446 272 R N 1.885 122.265 120.500 -0.201 0.000 2.198 272 R HA 0.286 4.625 4.340 -0.002 0.000 0.339 272 R C 1.394 177.472 176.300 -0.369 0.000 1.020 272 R CA -0.294 55.678 56.100 -0.213 0.000 0.864 272 R CB 0.475 30.696 30.300 -0.131 0.000 1.105 272 R HN 0.810 nan 8.270 nan 0.000 0.463 273 T N -0.861 113.392 114.554 -0.500 0.000 3.118 273 T HA 0.199 4.548 4.350 -0.002 0.000 0.260 273 T C 0.899 175.344 174.700 -0.424 0.000 1.139 273 T CA 0.283 61.886 62.100 -0.827 0.000 1.085 273 T CB 0.302 68.600 68.868 -0.950 0.000 0.934 273 T HN 0.704 nan 8.240 nan 0.000 0.518 274 G N 0.477 109.136 108.800 -0.235 0.000 2.352 274 G HA2 0.208 4.166 3.960 -0.002 0.000 0.302 274 G HA3 0.208 4.166 3.960 -0.002 0.000 0.302 274 G C -1.514 173.348 174.900 -0.062 0.000 1.370 274 G CA -0.968 44.058 45.100 -0.122 0.000 0.918 274 G HN 0.308 nan 8.290 nan 0.000 0.610 275 E N 0.147 120.329 120.200 -0.030 0.000 2.729 275 E HA 0.332 4.681 4.350 -0.002 0.000 0.246 275 E C 1.558 178.169 176.600 0.019 0.000 0.984 275 E CA 1.485 57.887 56.400 0.003 0.000 0.951 275 E CB -0.323 29.389 29.700 0.020 0.000 0.914 275 E HN 2.257 nan 8.360 nan 0.000 0.509 276 G N 3.936 112.753 108.800 0.028 0.000 2.196 276 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.268 276 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.268 276 G C 0.331 175.256 174.900 0.041 0.000 0.975 276 G CA 0.623 45.751 45.100 0.047 0.000 0.648 276 G HN 0.477 nan 8.290 nan 0.000 0.538 277 L N -0.436 120.800 121.223 0.021 0.000 2.454 277 L HA 0.409 4.748 4.340 -0.002 0.000 0.256 277 L C 1.261 178.140 176.870 0.014 0.000 1.136 277 L CA -0.829 54.035 54.840 0.040 0.000 0.804 277 L CB 0.454 42.535 42.059 0.035 0.000 1.181 277 L HN 0.185 nan 8.230 nan 0.000 0.469 278 Q N 0.566 120.394 119.800 0.046 0.000 2.361 278 Q HA 0.094 4.433 4.340 -0.002 0.000 0.276 278 Q C -0.751 175.225 176.000 -0.041 0.000 1.022 278 Q CA 0.187 56.004 55.803 0.024 0.000 0.898 278 Q CB 0.691 29.471 28.738 0.070 0.000 1.246 278 Q HN 0.363 nan 8.270 nan 0.000 0.410 279 R N 3.064 123.540 120.500 -0.040 0.000 2.229 279 R HA 0.361 4.700 4.340 -0.002 0.000 0.328 279 R C -0.560 175.709 176.300 -0.052 0.000 1.009 279 R CA -0.356 55.699 56.100 -0.074 0.000 0.864 279 R CB 0.619 30.887 30.300 -0.054 0.000 1.085 279 R HN 0.471 nan 8.270 nan 0.000 0.453 280 L N 1.141 122.316 121.223 -0.079 0.000 2.375 280 L HA 0.519 4.858 4.340 -0.002 0.000 0.268 280 L C 0.570 177.434 176.870 -0.011 0.000 1.058 280 L CA -0.563 54.266 54.840 -0.019 0.000 0.803 280 L CB 1.729 43.789 42.059 0.002 0.000 1.212 280 L HN 0.515 nan 8.230 nan 0.000 0.451 281 T N 0.642 115.212 114.554 0.025 0.000 2.952 281 T HA 0.521 4.870 4.350 -0.002 0.000 0.305 281 T C -1.251 173.478 174.700 0.048 0.000 1.064 281 T CA -0.509 61.589 62.100 -0.003 0.000 1.008 281 T CB 0.752 69.613 68.868 -0.011 0.000 1.078 281 T HN 0.847 nan 8.240 nan 0.000 0.459 282 H N 0.770 119.770 119.070 -0.117 0.000 3.037 282 H HA 0.600 5.155 4.556 -0.002 0.000 0.355 282 H C -1.468 173.795 175.328 -0.108 0.000 1.263 282 H CA -0.630 55.313 56.048 -0.174 0.000 1.129 282 H CB 1.575 31.013 29.762 -0.540 0.000 1.861 282 H HN 0.564 nan 8.280 nan 0.000 0.546 283 T N 1.319 115.883 114.554 0.017 0.000 2.929 283 T HA 0.507 4.855 4.350 -0.002 0.000 0.284 283 T C -0.941 173.831 174.700 0.120 0.000 1.014 283 T CA -0.601 61.516 62.100 0.028 0.000 1.051 283 T CB 0.638 69.545 68.868 0.067 0.000 1.028 283 T HN 0.325 nan 8.240 nan 0.000 0.485 284 L N 4.042 125.346 121.223 0.135 0.000 2.385 284 L HA 0.529 4.868 4.340 -0.002 0.000 0.273 284 L C -0.701 176.292 176.870 0.205 0.000 0.990 284 L CA -0.478 54.479 54.840 0.196 0.000 0.821 284 L CB 2.060 44.231 42.059 0.187 0.000 1.279 284 L HN 0.557 nan 8.230 nan 0.000 0.412 285 Q N 2.239 122.153 119.800 0.189 0.000 2.316 285 Q HA 0.744 5.083 4.340 -0.002 0.000 0.264 285 Q C -0.249 175.800 176.000 0.081 0.000 0.987 285 Q CA -0.439 55.480 55.803 0.193 0.000 0.852 285 Q CB 2.192 31.083 28.738 0.256 0.000 1.287 285 Q HN 0.744 nan 8.270 nan 0.000 0.448 286 T N -1.810 112.765 114.554 0.034 0.000 2.887 286 T HA 0.879 5.228 4.350 -0.002 0.000 0.292 286 T C -0.442 174.167 174.700 -0.151 0.000 1.087 286 T CA -0.757 61.213 62.100 -0.216 0.000 1.009 286 T CB 1.817 70.620 68.868 -0.108 0.000 1.203 286 T HN 0.560 nan 8.240 nan 0.000 0.518 287 S N 0.014 115.558 115.700 -0.260 0.000 2.547 287 S HA 0.629 5.098 4.470 -0.002 0.000 0.270 287 S C -1.839 172.670 174.600 -0.151 0.000 1.150 287 S CA -1.011 57.156 58.200 -0.056 0.000 0.850 287 S CB 0.711 64.050 63.200 0.232 0.000 1.118 287 S HN 0.719 nan 8.310 nan 0.000 0.461 288 Y N 0.849 121.189 120.300 0.067 0.000 2.320 288 Y HA 0.704 5.253 4.550 -0.002 0.000 0.324 288 Y C 1.244 177.169 175.900 0.041 0.000 1.190 288 Y CA 0.698 58.827 58.100 0.049 0.000 1.215 288 Y CB 1.575 40.064 38.460 0.050 0.000 1.221 288 Y HN 1.111 nan 8.280 nan 0.000 0.486 289 G N 0.671 109.596 108.800 0.208 0.000 3.135 289 G HA2 0.268 4.227 3.960 -0.002 0.000 0.159 289 G HA3 0.268 4.227 3.960 -0.002 0.000 0.159 289 G C -1.019 173.917 174.900 0.060 0.000 1.244 289 G CA -0.722 44.441 45.100 0.106 0.000 0.965 289 G HN 0.537 nan 8.290 nan 0.000 0.599 290 E N -0.261 119.921 120.200 -0.029 0.000 2.366 290 E HA 0.201 4.549 4.350 -0.002 0.000 0.266 290 E C -0.185 176.343 176.600 -0.119 0.000 1.051 290 E CA -0.369 55.919 56.400 -0.187 0.000 0.884 290 E CB 0.152 29.636 29.700 -0.359 0.000 1.006 290 E HN 0.529 nan 8.360 nan 0.000 0.417 291 H N 2.066 121.154 119.070 0.029 0.000 2.690 291 H HA -0.179 4.376 4.556 -0.002 0.000 0.309 291 H C 0.225 175.573 175.328 0.034 0.000 1.138 291 H CA 0.869 56.928 56.048 0.018 0.000 1.142 291 H CB -2.138 27.632 29.762 0.013 0.000 1.410 291 H HN 0.582 nan 8.280 nan 0.000 0.409 292 S N -3.111 112.668 115.700 0.131 0.000 3.380 292 S HA -0.186 4.283 4.470 -0.002 0.000 0.300 292 S C 0.801 175.582 174.600 0.303 0.000 1.255 292 S CA 0.693 58.997 58.200 0.173 0.000 0.963 292 S CB -1.287 61.948 63.200 0.059 0.000 1.106 292 S HN 0.393 nan 8.310 nan 0.000 0.629 293 V N 1.886 121.927 119.914 0.211 0.000 2.479 293 V HA 0.248 4.366 4.120 -0.002 0.000 0.281 293 V C 0.380 176.552 176.094 0.130 0.000 1.031 293 V CA -0.022 62.364 62.300 0.143 0.000 1.038 293 V CB 0.989 32.868 31.823 0.094 0.000 0.981 293 V HN 0.426 nan 8.190 nan 0.000 0.478 294 L N 5.973 127.221 121.223 0.042 0.000 2.334 294 L HA 0.556 4.895 4.340 -0.002 0.000 0.277 294 L C 0.331 177.123 176.870 -0.131 0.000 1.075 294 L CA 0.788 55.542 54.840 -0.143 0.000 0.804 294 L CB 1.774 43.673 42.059 -0.266 0.000 1.174 294 L HN 0.694 nan 8.230 nan 0.000 0.438 295 T N 5.717 120.167 114.554 -0.174 0.000 2.807 295 T HA 0.548 4.896 4.350 -0.002 0.000 0.279 295 T C -0.234 174.303 174.700 -0.272 0.000 0.993 295 T CA -0.244 61.768 62.100 -0.146 0.000 0.970 295 T CB 0.895 69.729 68.868 -0.057 0.000 0.950 295 T HN 0.373 nan 8.240 nan 0.000 0.441 296 I N 4.150 124.639 120.570 -0.135 0.000 2.315 296 I HA 0.220 4.389 4.170 -0.002 0.000 0.291 296 I C 0.274 176.401 176.117 0.017 0.000 1.006 296 I CA -0.883 60.372 61.300 -0.075 0.000 1.265 296 I CB 0.553 38.625 38.000 0.119 0.000 1.387 296 I HN 0.508 nan 8.210 nan 0.000 0.475 297 H N 5.539 124.679 119.070 0.117 0.000 2.848 297 H HA 0.147 4.702 4.556 -0.002 0.000 0.317 297 H C 0.593 175.942 175.328 0.035 0.000 1.046 297 H CA -0.029 56.063 56.048 0.073 0.000 1.470 297 H CB 0.878 30.674 29.762 0.056 0.000 1.483 297 H HN 0.600 nan 8.280 nan 0.000 0.548 298 T N 1.495 116.100 114.554 0.084 0.000 3.538 298 T HA 0.018 4.367 4.350 -0.002 0.000 0.204 298 T C 1.111 175.786 174.700 -0.042 0.000 0.870 298 T CA 0.186 62.226 62.100 -0.101 0.000 1.727 298 T CB 0.216 68.925 68.868 -0.264 0.000 1.685 298 T HN 0.481 nan 8.240 nan 0.000 0.454 299 S N 0.000 115.669 115.700 -0.051 0.000 2.498 299 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 299 S CA 0.000 58.177 58.200 -0.039 0.000 1.107 299 S CB 0.000 63.170 63.200 -0.050 0.000 0.593 299 S HN 0.000 nan 8.310 nan 0.000 0.517